./iterations/neb0_image07_iter146_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 03:17:44
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 0.238 0.493- 5 1.64 6 1.64
2 0.597 0.468 0.419- 6 1.65 8 1.66
3 0.313 0.351 0.679- 7 1.64 5 1.65
4 0.356 0.554 0.514- 7 1.65 8 1.65
5 0.332 0.223 0.577- 9 1.50 10 1.50 1 1.64 3 1.65
6 0.614 0.307 0.450- 12 1.48 11 1.48 1 1.64 2 1.65
7 0.292 0.513 0.661- 13 1.47 14 1.47 3 1.64 4 1.65
8 0.498 0.599 0.442- 16 1.48 17 1.49 4 1.65 2 1.66
9 0.337 0.099 0.660- 5 1.50
10 0.218 0.216 0.480- 5 1.50
11 0.662 0.234 0.331- 6 1.48
12 0.709 0.289 0.561- 6 1.48
13 0.149 0.546 0.658- 7 1.47
14 0.369 0.585 0.763- 7 1.47
15 0.349 0.874 0.477- 18 0.76
16 0.448 0.666 0.320- 8 1.48
17 0.577 0.692 0.529- 8 1.49
18 0.319 0.817 0.516- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471521000 0.238300440 0.492827620
0.597143920 0.468270970 0.419145280
0.312634960 0.351142910 0.678899330
0.355570270 0.554407120 0.513834760
0.332127230 0.223022170 0.577131440
0.613643070 0.307287400 0.450104080
0.292195410 0.513046120 0.660658960
0.497768870 0.598972430 0.442449150
0.336893950 0.098881430 0.660333450
0.218187170 0.215757930 0.480118290
0.662301410 0.234277670 0.331450540
0.709042740 0.288994950 0.561160070
0.149088140 0.546406490 0.658086850
0.369054530 0.585463890 0.763422280
0.349494110 0.874088280 0.476923430
0.448198000 0.665505150 0.319748290
0.576526370 0.691590860 0.528992130
0.318694860 0.817101630 0.515771930
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)
0.47152100 0.23830044 0.49282762
0.59714392 0.46827097 0.41914528
0.31263496 0.35114291 0.67889933
0.35557027 0.55440712 0.51383476
0.33212723 0.22302217 0.57713144
0.61364307 0.30728740 0.45010408
0.29219541 0.51304612 0.66065896
0.49776887 0.59897243 0.44244915
0.33689395 0.09888143 0.66033345
0.21818717 0.21575793 0.48011829
0.66230141 0.23427767 0.33145054
0.70904274 0.28899495 0.56116007
0.14908814 0.54640649 0.65808685
0.36905453 0.58546389 0.76342228
0.34949411 0.87408828 0.47692343
0.44819800 0.66550515 0.31974829
0.57652637 0.69159086 0.52899213
0.31869486 0.81710163 0.51577193
position of ions in cartesian coordinates (Angst):
4.71521000 2.38300440 4.92827620
5.97143920 4.68270970 4.19145280
3.12634960 3.51142910 6.78899330
3.55570270 5.54407120 5.13834760
3.32127230 2.23022170 5.77131440
6.13643070 3.07287400 4.50104080
2.92195410 5.13046120 6.60658960
4.97768870 5.98972430 4.42449150
3.36893950 0.98881430 6.60333450
2.18187170 2.15757930 4.80118290
6.62301410 2.34277670 3.31450540
7.09042740 2.88994950 5.61160070
1.49088140 5.46406490 6.58086850
3.69054530 5.85463890 7.63422280
3.49494110 8.74088280 4.76923430
4.48198000 6.65505150 3.19748290
5.76526370 6.91590860 5.28992130
3.18694860 8.17101630 5.15771930
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4071 (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) : 0.3719452E+03 (-0.1431823E+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 = 1110.24677087
-Hartree energ DENC = -2901.51771273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20496305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00570697
eigenvalues EBANDS = -269.70790706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.94522516 eV
energy without entropy = 371.95093213 energy(sigma->0) = 371.94712748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682950E+03 (-0.3559478E+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 = 1110.24677087
-Hartree energ DENC = -2901.51771273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20496305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00949494
eigenvalues EBANDS = -638.01807674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.65025739 eV
energy without entropy = 3.64076245 energy(sigma->0) = 3.64709241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1000107E+03 (-0.9968772E+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 = 1110.24677087
-Hartree energ DENC = -2901.51771273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20496305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01509678
eigenvalues EBANDS = -738.03434011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36040414 eV
energy without entropy = -96.37550092 energy(sigma->0) = -96.36543640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4661451E+01 (-0.4648346E+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 = 1110.24677087
-Hartree energ DENC = -2901.51771273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20496305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01847565
eigenvalues EBANDS = -742.69917002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02185519 eV
energy without entropy = -101.04033083 energy(sigma->0) = -101.02801373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9538814E-01 (-0.9532874E-01)
number of electron 50.0000063 magnetization
augmentation part 2.6917116 magnetization
Broyden mixing:
rms(total) = 0.22652E+01 rms(broyden)= 0.22643E+01
rms(prec ) = 0.27674E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -2901.51771273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20496305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818446
eigenvalues EBANDS = -742.79426697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11724333 eV
energy without entropy = -101.13542778 energy(sigma->0) = -101.12330481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8609481E+01 (-0.3055218E+01)
number of electron 50.0000055 magnetization
augmentation part 2.1254460 magnetization
Broyden mixing:
rms(total) = 0.11868E+01 rms(broyden)= 0.11864E+01
rms(prec ) = 0.13195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3003.01365971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99795394
PAW double counting = 3152.03903528 -3090.41901551
entropy T*S EENTRO = 0.01727854
eigenvalues EBANDS = -638.01127708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.50776247 eV
energy without entropy = -92.52504101 energy(sigma->0) = -92.51352198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8622868E+00 (-0.1696374E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0395320 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47956E+00
rms(prec ) = 0.58388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.1107 1.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3029.57192055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16301932
PAW double counting = 4863.28531097 -4801.79219660
entropy T*S EENTRO = 0.01517360
eigenvalues EBANDS = -612.62678447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64547567 eV
energy without entropy = -91.66064926 energy(sigma->0) = -91.65053353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3760396E+00 (-0.5442243E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0589994 magnetization
Broyden mixing:
rms(total) = 0.16265E+00 rms(broyden)= 0.16264E+00
rms(prec ) = 0.22187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1922 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3045.35976681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46058556
PAW double counting = 5634.15605068 -5572.67456001
entropy T*S EENTRO = 0.01366588
eigenvalues EBANDS = -597.74733348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26943611 eV
energy without entropy = -91.28310199 energy(sigma->0) = -91.27399140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8178773E-01 (-0.1274131E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0606614 magnetization
Broyden mixing:
rms(total) = 0.42612E-01 rms(broyden)= 0.42591E-01
rms(prec ) = 0.85889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
2.4160 1.0942 1.0942 1.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3061.13694005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45175865
PAW double counting = 5930.30567804 -5868.87914810
entropy T*S EENTRO = 0.01346254
eigenvalues EBANDS = -582.82438153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18764838 eV
energy without entropy = -91.20111092 energy(sigma->0) = -91.19213589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9130100E-02 (-0.3983259E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0511429 magnetization
Broyden mixing:
rms(total) = 0.28789E-01 rms(broyden)= 0.28778E-01
rms(prec ) = 0.52917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6614
2.5048 2.5048 0.9610 1.1681 1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3070.64339274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82160059
PAW double counting = 5944.27186645 -5882.85824027
entropy T*S EENTRO = 0.01365017
eigenvalues EBANDS = -573.66592455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17851828 eV
energy without entropy = -91.19216845 energy(sigma->0) = -91.18306834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4497942E-02 (-0.1128730E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0576408 magnetization
Broyden mixing:
rms(total) = 0.14609E-01 rms(broyden)= 0.14602E-01
rms(prec ) = 0.30099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
2.7112 2.0606 1.6190 0.9644 1.1689 1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3072.52943355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75255171
PAW double counting = 5863.59910697 -5802.14033207
entropy T*S EENTRO = 0.01374968
eigenvalues EBANDS = -571.76058103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18301622 eV
energy without entropy = -91.19676590 energy(sigma->0) = -91.18759945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2581500E-02 (-0.2292404E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0567434 magnetization
Broyden mixing:
rms(total) = 0.90198E-02 rms(broyden)= 0.90190E-02
rms(prec ) = 0.19126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
3.5153 2.4951 2.0532 1.1524 1.1524 0.9552 1.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3075.22484352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84969125
PAW double counting = 5884.94943679 -5823.49163471
entropy T*S EENTRO = 0.01373395
eigenvalues EBANDS = -569.16390354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18559772 eV
energy without entropy = -91.19933167 energy(sigma->0) = -91.19017571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3913114E-02 (-0.1626768E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0556085 magnetization
Broyden mixing:
rms(total) = 0.51595E-02 rms(broyden)= 0.51570E-02
rms(prec ) = 0.98522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
3.7318 2.4834 2.1526 0.9344 1.1164 1.1164 1.1302 1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.11471091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86653020
PAW double counting = 5879.69327610 -5818.23078758
entropy T*S EENTRO = 0.01375249
eigenvalues EBANDS = -567.29949321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18951084 eV
energy without entropy = -91.20326333 energy(sigma->0) = -91.19409500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2771747E-02 (-0.5550180E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0563731 magnetization
Broyden mixing:
rms(total) = 0.36423E-02 rms(broyden)= 0.36406E-02
rms(prec ) = 0.65735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
5.1571 2.5475 2.4226 0.9201 1.1048 1.2196 1.2196 1.1148 1.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.48086572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86407847
PAW double counting = 5881.94621553 -5820.48372236
entropy T*S EENTRO = 0.01380830
eigenvalues EBANDS = -566.93371887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19228258 eV
energy without entropy = -91.20609088 energy(sigma->0) = -91.19688535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2088860E-02 (-0.4217690E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0549946 magnetization
Broyden mixing:
rms(total) = 0.33272E-02 rms(broyden)= 0.33256E-02
rms(prec ) = 0.48685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8782
5.7818 2.7081 2.2912 1.8580 1.1162 1.1162 0.9457 0.9457 1.0096 1.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.96684672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87721451
PAW double counting = 5889.44671214 -5827.98859784
entropy T*S EENTRO = 0.01382655
eigenvalues EBANDS = -566.45860216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19437144 eV
energy without entropy = -91.20819800 energy(sigma->0) = -91.19898029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1146000E-02 (-0.1493486E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0553755 magnetization
Broyden mixing:
rms(total) = 0.11411E-02 rms(broyden)= 0.11402E-02
rms(prec ) = 0.22153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
6.8096 3.2148 2.5383 2.0327 1.2577 1.1661 1.1661 0.9362 0.9362 1.0511
1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.89011363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86608578
PAW double counting = 5884.99097610 -5823.53122341
entropy T*S EENTRO = 0.01382096
eigenvalues EBANDS = -566.52698532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19551744 eV
energy without entropy = -91.20933840 energy(sigma->0) = -91.20012443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8210086E-03 (-0.1056429E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0557815 magnetization
Broyden mixing:
rms(total) = 0.13668E-02 rms(broyden)= 0.13663E-02
rms(prec ) = 0.18248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.1942 3.5061 2.5775 2.1135 1.6740 1.0530 1.0530 1.1386 1.1386 0.9481
0.9481 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.82888649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86138466
PAW double counting = 5883.52502047 -5822.06413525
entropy T*S EENTRO = 0.01381804
eigenvalues EBANDS = -566.58546196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19633845 eV
energy without entropy = -91.21015649 energy(sigma->0) = -91.20094447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2384919E-03 (-0.2674070E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0555823 magnetization
Broyden mixing:
rms(total) = 0.50227E-03 rms(broyden)= 0.50195E-03
rms(prec ) = 0.69921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
7.2998 3.7726 2.5580 2.5580 1.7252 1.0957 1.0957 1.1399 1.1399 1.0627
1.0627 0.9195 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.82722298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86199562
PAW double counting = 5884.08330597 -5822.62258174
entropy T*S EENTRO = 0.01382884
eigenvalues EBANDS = -566.58782472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19657694 eV
energy without entropy = -91.21040578 energy(sigma->0) = -91.20118656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9505113E-04 (-0.2228744E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0555272 magnetization
Broyden mixing:
rms(total) = 0.64381E-03 rms(broyden)= 0.64348E-03
rms(prec ) = 0.83249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0212
7.6105 4.2830 2.5403 2.5403 1.7733 1.0833 1.0833 1.1627 1.1627 1.2423
0.9273 0.9273 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.81187175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86127305
PAW double counting = 5883.86608915 -5822.40515675
entropy T*S EENTRO = 0.01383077
eigenvalues EBANDS = -566.60275854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19667199 eV
energy without entropy = -91.21050277 energy(sigma->0) = -91.20128225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2399440E-04 (-0.3287136E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0555149 magnetization
Broyden mixing:
rms(total) = 0.33754E-03 rms(broyden)= 0.33749E-03
rms(prec ) = 0.44443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.7574 4.5911 2.6151 2.6151 1.9367 1.1591 1.1591 1.2602 1.1516 1.1516
1.0647 1.0647 0.9568 0.9568 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.81880663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86179493
PAW double counting = 5884.08469580 -5822.62392637
entropy T*S EENTRO = 0.01382502
eigenvalues EBANDS = -566.59620080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19669599 eV
energy without entropy = -91.21052101 energy(sigma->0) = -91.20130433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.2062989E-04 (-0.8583824E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0555013 magnetization
Broyden mixing:
rms(total) = 0.29050E-03 rms(broyden)= 0.29005E-03
rms(prec ) = 0.37349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
7.8037 4.7696 2.7965 2.4335 1.9311 1.1690 1.1690 1.3701 1.1533 1.1533
1.1432 1.1432 0.9942 0.9942 0.8293 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.82087839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86200019
PAW double counting = 5884.05893897 -5822.59826219
entropy T*S EENTRO = 0.01382114
eigenvalues EBANDS = -566.59425841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19671662 eV
energy without entropy = -91.21053776 energy(sigma->0) = -91.20132367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4466190E-05 (-0.1320983E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0555013 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.24677087
-Hartree energ DENC = -3077.82275844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86212246
PAW double counting = 5884.22440645 -5822.76378133
entropy T*S EENTRO = 0.01382466
eigenvalues EBANDS = -566.59245696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19672108 eV
energy without entropy = -91.21054574 energy(sigma->0) = -91.20132930
--------------------------------------------------------------------------------------------------------
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 -79.7139 2 -79.7384 3 -79.7001 4 -79.6462 5 -93.1399
6 -93.1158 7 -93.1493 8 -93.1759 9 -39.6072 10 -39.5856
11 -39.6886 12 -39.6223 13 -39.9063 14 -39.8745 15 -40.5030
16 -39.7399 17 -39.6327 18 -40.5348
E-fermi : -5.7057 XC(G=0): -2.5741 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3329 2.00000
2 -23.8106 2.00000
3 -23.7381 2.00000
4 -23.2234 2.00000
5 -14.2301 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.770 -0.026 -0.020 -0.001 0.033 0.026 0.001
-16.770 20.578 0.034 0.026 0.001 -0.042 -0.033 -0.001
-0.026 0.034 -10.244 0.014 -0.042 12.653 -0.019 0.056
-0.020 0.026 0.014 -10.252 0.062 -0.019 12.663 -0.083
-0.001 0.001 -0.042 0.062 -10.359 0.056 -0.083 12.806
0.033 -0.042 12.653 -0.019 0.056 -15.548 0.026 -0.075
0.026 -0.033 -0.019 12.663 -0.083 0.026 -15.562 0.111
0.001 -0.001 0.056 -0.083 12.806 -0.075 0.111 -15.754
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.093 0.071 0.003 0.037 0.029 0.001
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0.003 0.002 0.080 -0.122 2.501 0.056 -0.084 0.430
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0.001 0.001 0.056 -0.084 0.430 0.016 -0.024 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 315.01892 1157.31447 -362.08872 -58.29313 -112.10634 -707.36428
Hartree 969.92530 1629.22528 478.66742 -48.33783 -75.15064 -460.72461
E(xc) -204.53187 -204.06615 -204.86868 0.04137 -0.16594 -0.66371
Local -1860.48650 -3347.93268 -705.99218 108.87588 181.80809 1143.89190
n-local 16.07242 15.13160 14.20479 -0.75487 0.80360 1.69289
augment 7.32574 6.98164 7.99130 0.02313 0.06417 0.67294
Kinetic 745.93382 732.79249 762.99997 -1.30843 4.92575 22.08742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2091144 -3.0202891 -1.5530467 0.2461112 0.1787002 -0.4074453
in kB -5.1415703 -4.8390388 -2.4882562 0.3943138 0.2863094 -0.6527996
external PRESSURE = -4.1562884 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.176E+03 0.654E+02 0.319E+02 -.187E+03 -.737E+02 0.228E+00 0.107E+02 0.832E+01 -.259E-04 -.237E-03 -.809E-04
-.182E+03 -.661E+02 0.118E+03 0.197E+03 0.726E+02 -.127E+03 -.162E+02 -.642E+01 0.937E+01 0.520E-03 0.981E-04 -.358E-03
0.895E+02 0.654E+02 -.211E+03 -.888E+02 -.725E+02 0.234E+03 -.813E+00 0.693E+01 -.223E+02 -.157E-03 0.321E-04 -.894E-05
0.121E+03 -.120E+03 0.688E+02 -.136E+03 0.120E+03 -.837E+02 0.154E+02 0.274E+00 0.150E+02 -.449E-03 0.402E-04 -.180E-03
0.108E+03 0.152E+03 -.110E+02 -.111E+03 -.154E+03 0.108E+02 0.227E+01 0.224E+01 0.269E+00 -.208E-03 -.277E-03 0.473E-04
-.162E+03 0.872E+02 0.407E+02 0.166E+03 -.900E+02 -.402E+02 -.345E+01 0.275E+01 -.445E+00 0.185E-03 0.695E-03 -.255E-03
0.104E+03 -.106E+03 -.134E+03 -.104E+03 0.108E+03 0.136E+03 0.889E+00 -.213E+01 -.161E+01 0.104E-03 0.420E-03 -.314E-03
-.580E+02 -.157E+03 0.713E+02 0.577E+02 0.161E+03 -.711E+02 0.224E+00 -.429E+01 0.109E+00 -.339E-04 -.458E-03 0.309E-04
0.780E+01 0.423E+02 -.280E+02 -.766E+01 -.447E+02 0.297E+02 -.846E-01 0.262E+01 -.175E+01 -.106E-04 -.982E-04 0.271E-04
0.439E+02 0.185E+02 0.281E+02 -.461E+02 -.186E+02 -.301E+02 0.237E+01 0.172E+00 0.202E+01 -.299E-04 -.105E-04 -.383E-05
-.280E+02 0.277E+02 0.396E+02 0.291E+02 -.292E+02 -.425E+02 -.108E+01 0.165E+01 0.259E+01 0.339E-04 -.237E-04 -.835E-04
-.437E+02 0.143E+02 -.292E+02 0.460E+02 -.146E+02 0.318E+02 -.209E+01 0.432E+00 -.243E+01 0.431E-04 0.320E-04 0.357E-04
0.503E+02 -.185E+02 -.120E+02 -.538E+02 0.193E+02 0.120E+02 0.321E+01 -.742E+00 0.842E-01 -.205E-04 0.187E-04 0.341E-04
-.114E+02 -.293E+02 -.464E+02 0.132E+02 0.310E+02 0.490E+02 -.173E+01 -.162E+01 -.224E+01 0.151E-04 0.736E-04 0.485E-04
-.883E+00 -.227E+02 0.152E+02 0.283E+01 0.264E+02 -.177E+02 -.202E+01 -.377E+01 0.257E+01 0.483E-04 0.101E-04 0.341E-04
0.723E+01 -.299E+02 0.457E+02 -.805E+01 0.313E+02 -.486E+02 0.119E+01 -.149E+01 0.261E+01 0.358E-05 0.443E-04 -.497E-04
-.316E+02 -.390E+02 -.190E+02 0.332E+02 0.409E+02 0.208E+02 -.168E+01 -.194E+01 -.182E+01 -.295E-04 0.422E-04 0.133E-04
0.194E+02 -.410E+01 -.920E+01 -.214E+02 0.518E+00 0.117E+02 0.207E+01 0.375E+01 -.256E+01 0.584E-04 0.177E-04 0.341E-04
-----------------------------------------------------------------------------------------------
0.128E+01 -.917E+01 -.774E+01 -.355E-14 -.134E-13 -.551E-13 -.129E+01 0.917E+01 0.775E+01 0.480E-04 0.419E-03 -.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71521 2.38300 4.92828 -0.116033 -0.090228 -0.055655
5.97144 4.68271 4.19145 -0.373957 0.126156 -0.174237
3.12635 3.51143 6.78899 -0.118336 -0.118844 0.208223
3.55570 5.54407 5.13835 0.103693 0.044306 0.120844
3.32127 2.23022 5.77131 -0.150741 -0.238754 0.039364
6.13643 3.07287 4.50104 -0.065665 -0.026803 0.057527
2.92195 5.13046 6.60659 0.371068 -0.101011 -0.506298
4.97769 5.98972 4.42449 -0.011122 -0.128759 0.243348
3.36894 0.98881 6.60333 0.061601 0.174817 -0.059457
2.18187 2.15758 4.80118 0.129674 0.062365 0.069398
6.62301 2.34278 3.31451 0.027588 0.086981 -0.273407
7.09043 2.88995 5.61160 0.172786 0.093362 0.218308
1.49088 5.46406 6.58087 -0.278697 0.074840 0.073501
3.69055 5.85464 7.63422 0.019745 0.051132 0.345236
3.49494 8.74088 4.76923 -0.070300 -0.061672 0.085148
4.48198 6.65505 3.19748 0.367746 -0.133724 -0.285720
5.76526 6.91591 5.28992 -0.094999 0.011197 -0.015237
3.18695 8.17102 5.15772 0.025949 0.174639 -0.090884
-----------------------------------------------------------------------------------
total drift: -0.013626 -0.001047 0.008296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1967210847 eV
energy without entropy= -91.2105457432 energy(sigma->0) = -91.20132930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.223
2 1.236 2.965 0.005 4.205
3 1.239 2.968 0.006 4.213
4 1.239 2.966 0.005 4.210
5 0.671 0.953 0.306 1.930
6 0.672 0.961 0.311 1.943
7 0.678 0.968 0.305 1.952
8 0.674 0.946 0.296 1.916
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.154 0.001 0.000 0.155
14 0.154 0.001 0.000 0.154
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 157.818
User time (sec): 157.066
System time (sec): 0.752
Elapsed time (sec): 157.966
Maximum memory used (kb): 887352.
Average memory used (kb): N/A
Minor page faults: 166866
Major page faults: 0
Voluntary context switches: 2448