iterations/neb0_image07_iter125_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 02:18:37
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 0.470 0.226 0.491- 6 1.64 5 1.64
2 0.571 0.465 0.407- 6 1.64 8 1.64
3 0.322 0.352 0.679- 5 1.65 7 1.65
4 0.365 0.578 0.535- 7 1.65 8 1.65
5 0.330 0.222 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.310 0.447- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.297 0.515 0.672- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.503 0.609 0.449- 16 1.48 17 1.50 2 1.64 4 1.65
9 0.329 0.100 0.661- 5 1.49
10 0.215 0.225 0.484- 5 1.49
11 0.658 0.244 0.325- 6 1.49
12 0.702 0.314 0.561- 6 1.50
13 0.151 0.542 0.664- 7 1.49
14 0.359 0.575 0.793- 7 1.49
15 0.348 0.836 0.440- 18 0.75
16 0.473 0.678 0.322- 8 1.48
17 0.596 0.691 0.534- 8 1.50
18 0.314 0.790 0.488- 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)
0.469824370 0.225747420 0.490952290
0.570639500 0.465043590 0.407360550
0.322446060 0.352206960 0.679111000
0.365492900 0.578292030 0.535244020
0.330323990 0.222475040 0.578022250
0.604351560 0.309718250 0.447382190
0.297254290 0.515153790 0.671513970
0.503479430 0.608922130 0.449393110
0.329472560 0.099539410 0.661398470
0.214666080 0.224869280 0.483797920
0.658225030 0.244447700 0.325327090
0.701655810 0.313716960 0.560894950
0.151281080 0.541983880 0.663758040
0.359088810 0.575208710 0.792849700
0.348415920 0.836116740 0.439633810
0.473431160 0.678424100 0.322281610
0.596106290 0.690573090 0.534128840
0.313931270 0.790078860 0.488008130
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)
0.46982437 0.22574742 0.49095229
0.57063950 0.46504359 0.40736055
0.32244606 0.35220696 0.67911100
0.36549290 0.57829203 0.53524402
0.33032399 0.22247504 0.57802225
0.60435156 0.30971825 0.44738219
0.29725429 0.51515379 0.67151397
0.50347943 0.60892213 0.44939311
0.32947256 0.09953941 0.66139847
0.21466608 0.22486928 0.48379792
0.65822503 0.24444770 0.32532709
0.70165581 0.31371696 0.56089495
0.15128108 0.54198388 0.66375804
0.35908881 0.57520871 0.79284970
0.34841592 0.83611674 0.43963381
0.47343116 0.67842410 0.32228161
0.59610629 0.69057309 0.53412884
0.31393127 0.79007886 0.48800813
position of ions in cartesian coordinates (Angst):
4.69824370 2.25747420 4.90952290
5.70639500 4.65043590 4.07360550
3.22446060 3.52206960 6.79111000
3.65492900 5.78292030 5.35244020
3.30323990 2.22475040 5.78022250
6.04351560 3.09718250 4.47382190
2.97254290 5.15153790 6.71513970
5.03479430 6.08922130 4.49393110
3.29472560 0.99539410 6.61398470
2.14666080 2.24869280 4.83797920
6.58225030 2.44447700 3.25327090
7.01655810 3.13716960 5.60894950
1.51281080 5.41983880 6.63758040
3.59088810 5.75208710 7.92849700
3.48415920 8.36116740 4.39633810
4.73431160 6.78424100 3.22281610
5.96106290 6.90573090 5.34128840
3.13931270 7.90078860 4.88008130
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1342
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3759128E+03 (-0.1427563E+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 = 1101.24012740
-Hartree energ DENC = -2892.82116242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23887109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00871831
eigenvalues EBANDS = -265.46118493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.91275081 eV
energy without entropy = 375.92146912 energy(sigma->0) = 375.91565692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3726132E+03 (-0.3600539E+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 = 1101.24012740
-Hartree energ DENC = -2892.82116242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23887109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00573097
eigenvalues EBANDS = -638.08883956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29954548 eV
energy without entropy = 3.29381450 energy(sigma->0) = 3.29763515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9969407E+02 (-0.9936482E+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 = 1101.24012740
-Hartree energ DENC = -2892.82116242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23887109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01509196
eigenvalues EBANDS = -737.79226703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39452102 eV
energy without entropy = -96.40961297 energy(sigma->0) = -96.39955167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4595933E+01 (-0.4584096E+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 = 1101.24012740
-Hartree energ DENC = -2892.82116242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23887109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01979736
eigenvalues EBANDS = -742.39290530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99045389 eV
energy without entropy = -101.01025124 energy(sigma->0) = -100.99705300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9327318E-01 (-0.9323556E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6966273 magnetization
Broyden mixing:
rms(total) = 0.22608E+01 rms(broyden)= 0.22599E+01
rms(prec ) = 0.27629E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -2892.82116242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23887109
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01943051
eigenvalues EBANDS = -742.48581164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08372707 eV
energy without entropy = -101.10315758 energy(sigma->0) = -101.09020391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8587176E+01 (-0.3071590E+01)
number of electron 50.0000003 magnetization
augmentation part 2.1297902 magnetization
Broyden mixing:
rms(total) = 0.11833E+01 rms(broyden)= 0.11830E+01
rms(prec ) = 0.13153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -2994.44983505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01244815
PAW double counting = 3145.88942620 -3084.27056323
entropy T*S EENTRO = 0.02057372
eigenvalues EBANDS = -637.57387925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.49655086 eV
energy without entropy = -92.51712458 energy(sigma->0) = -92.50340877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8542763E+00 (-0.1661574E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0430322 magnetization
Broyden mixing:
rms(total) = 0.48047E+00 rms(broyden)= 0.48040E+00
rms(prec ) = 0.58506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1144 1.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3020.89220242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16207736
PAW double counting = 4845.40107377 -4783.90644343
entropy T*S EENTRO = 0.01779165
eigenvalues EBANDS = -612.29985008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64227456 eV
energy without entropy = -91.66006621 energy(sigma->0) = -91.64820511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3785866E+00 (-0.5560438E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0622667 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16274E+00
rms(prec ) = 0.22260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.1850 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3036.59385080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45226343
PAW double counting = 5603.68765292 -5542.20160799
entropy T*S EENTRO = 0.01555895
eigenvalues EBANDS = -597.49898302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26368793 eV
energy without entropy = -91.27924688 energy(sigma->0) = -91.26887424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8315010E-01 (-0.1302128E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0641950 magnetization
Broyden mixing:
rms(total) = 0.42472E-01 rms(broyden)= 0.42452E-01
rms(prec ) = 0.86171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
2.4742 1.0953 1.0953 1.7097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3052.45036840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44689546
PAW double counting = 5898.39120014 -5836.95847268
entropy T*S EENTRO = 0.01520283
eigenvalues EBANDS = -582.50027376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18053782 eV
energy without entropy = -91.19574065 energy(sigma->0) = -91.18560543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9561371E-02 (-0.4748953E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0536251 magnetization
Broyden mixing:
rms(total) = 0.30847E-01 rms(broyden)= 0.30835E-01
rms(prec ) = 0.53439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.4919 2.4919 0.9502 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3062.80152973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85632256
PAW double counting = 5914.09736028 -5852.67941754
entropy T*S EENTRO = 0.01534853
eigenvalues EBANDS = -572.53433914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17097645 eV
energy without entropy = -91.18632499 energy(sigma->0) = -91.17609263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5105180E-02 (-0.1442729E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0616294 magnetization
Broyden mixing:
rms(total) = 0.16157E-01 rms(broyden)= 0.16148E-01
rms(prec ) = 0.30745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
2.8029 2.1667 1.7777 0.9324 1.1399 1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3063.80227516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74133461
PAW double counting = 5821.86614332 -5760.39801704
entropy T*S EENTRO = 0.01526377
eigenvalues EBANDS = -571.47380973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17608163 eV
energy without entropy = -91.19134541 energy(sigma->0) = -91.18116956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2620239E-02 (-0.3035405E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0625257 magnetization
Broyden mixing:
rms(total) = 0.14092E-01 rms(broyden)= 0.14091E-01
rms(prec ) = 0.22035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
3.5832 2.6446 1.8912 0.9768 1.0750 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3066.63215875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83460717
PAW double counting = 5841.51386617 -5780.04270378
entropy T*S EENTRO = 0.01520545
eigenvalues EBANDS = -568.74279673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17870187 eV
energy without entropy = -91.19390732 energy(sigma->0) = -91.18377035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3976399E-02 (-0.3212716E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0576616 magnetization
Broyden mixing:
rms(total) = 0.60335E-02 rms(broyden)= 0.60253E-02
rms(prec ) = 0.10050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
4.2292 2.4687 2.3213 1.0141 1.0984 1.0984 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3068.56589435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87143632
PAW double counting = 5852.29400181 -5790.82892072
entropy T*S EENTRO = 0.01522831
eigenvalues EBANDS = -566.84380823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18267827 eV
energy without entropy = -91.19790658 energy(sigma->0) = -91.18775438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2373823E-02 (-0.4501821E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0576772 magnetization
Broyden mixing:
rms(total) = 0.50984E-02 rms(broyden)= 0.50978E-02
rms(prec ) = 0.73930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
5.6130 2.6584 2.5251 1.5652 0.9213 1.0991 1.0991 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.15668239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88431021
PAW double counting = 5858.55241784 -5797.08702853
entropy T*S EENTRO = 0.01524264
eigenvalues EBANDS = -566.26859046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18505210 eV
energy without entropy = -91.20029474 energy(sigma->0) = -91.19013298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2558340E-02 (-0.3284193E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0582830 magnetization
Broyden mixing:
rms(total) = 0.28167E-02 rms(broyden)= 0.28162E-02
rms(prec ) = 0.40262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9762
6.3066 2.7748 2.3630 2.0208 1.1084 1.1084 0.9454 0.9454 1.0946 1.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.34024714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88004318
PAW double counting = 5854.47459975 -5793.00999814
entropy T*S EENTRO = 0.01525649
eigenvalues EBANDS = -566.08254316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18761044 eV
energy without entropy = -91.20286692 energy(sigma->0) = -91.19269593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9125781E-03 (-0.2398864E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0596107 magnetization
Broyden mixing:
rms(total) = 0.22985E-02 rms(broyden)= 0.22969E-02
rms(prec ) = 0.30766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0575
6.7458 3.3126 2.6189 1.9838 1.4456 1.1660 1.1660 1.1628 1.1628 0.9339
0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.11789111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86319266
PAW double counting = 5847.02830962 -5785.56076590
entropy T*S EENTRO = 0.01523693
eigenvalues EBANDS = -566.29188380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18852301 eV
energy without entropy = -91.20375994 energy(sigma->0) = -91.19360199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.5770289E-03 (-0.8547088E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0591715 magnetization
Broyden mixing:
rms(total) = 0.98545E-03 rms(broyden)= 0.98477E-03
rms(prec ) = 0.12881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0574
7.1565 3.7296 2.6396 2.2861 1.7808 1.1152 1.1152 1.0965 1.0965 0.8924
0.8924 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.16599702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86590588
PAW double counting = 5850.59251146 -5789.12610642
entropy T*S EENTRO = 0.01522598
eigenvalues EBANDS = -566.24591852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18910004 eV
energy without entropy = -91.20432602 energy(sigma->0) = -91.19417537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1437276E-03 (-0.1616662E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0590601 magnetization
Broyden mixing:
rms(total) = 0.62451E-03 rms(broyden)= 0.62442E-03
rms(prec ) = 0.81620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
7.4564 4.0117 2.6299 2.3934 1.7678 1.1314 1.1314 1.1143 1.1143 1.0488
1.0488 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.14030446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86482758
PAW double counting = 5850.66029938 -5789.19390240
entropy T*S EENTRO = 0.01522700
eigenvalues EBANDS = -566.27066947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18924377 eV
energy without entropy = -91.20447077 energy(sigma->0) = -91.19431944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5068353E-04 (-0.8937512E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0589784 magnetization
Broyden mixing:
rms(total) = 0.28065E-03 rms(broyden)= 0.28026E-03
rms(prec ) = 0.38579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
7.6078 4.1676 2.4945 2.4945 1.5865 1.5865 1.1702 1.1702 1.1623 1.1623
0.9891 0.9891 0.9427 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.13663166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86482969
PAW double counting = 5850.52053024 -5789.05423228
entropy T*S EENTRO = 0.01523424
eigenvalues EBANDS = -566.27430328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18929445 eV
energy without entropy = -91.20452869 energy(sigma->0) = -91.19437253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3970956E-04 (-0.4268704E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0589761 magnetization
Broyden mixing:
rms(total) = 0.23214E-03 rms(broyden)= 0.23209E-03
rms(prec ) = 0.30607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0710
7.8790 4.7075 2.7731 2.5941 1.9202 1.9202 1.1114 1.1114 1.1065 1.1065
1.0784 1.0784 0.9446 0.9446 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.13562666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86486569
PAW double counting = 5850.82948399 -5789.36325688
entropy T*S EENTRO = 0.01523772
eigenvalues EBANDS = -566.27531661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18933416 eV
energy without entropy = -91.20457188 energy(sigma->0) = -91.19441340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1753307E-04 (-0.2408095E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0589491 magnetization
Broyden mixing:
rms(total) = 0.18140E-03 rms(broyden)= 0.18138E-03
rms(prec ) = 0.22439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0416
7.8783 4.8474 2.7474 2.7474 1.8558 1.8558 1.2277 1.2277 1.1837 1.1837
1.1389 1.1389 0.9177 0.9177 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.14091156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86533534
PAW double counting = 5851.16269766 -5789.69656682
entropy T*S EENTRO = 0.01523617
eigenvalues EBANDS = -566.27042107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18935170 eV
energy without entropy = -91.20458786 energy(sigma->0) = -91.19443042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3801887E-05 (-0.1093963E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0589491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.24012740
-Hartree energ DENC = -3069.14373488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86548843
PAW double counting = 5851.16232723 -5789.69622898
entropy T*S EENTRO = 0.01523134
eigenvalues EBANDS = -566.26771724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18935550 eV
energy without entropy = -91.20458684 energy(sigma->0) = -91.19443261
--------------------------------------------------------------------------------------------------------
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 -79.6898 2 -79.6643 3 -79.7136 4 -79.7280 5 -93.1390
6 -93.1145 7 -93.1986 8 -93.1830 9 -39.6783 10 -39.6525
11 -39.6402 12 -39.6181 13 -39.7280 14 -39.7455 15 -40.3936
16 -39.7182 17 -39.6909 18 -40.4893
E-fermi : -5.7319 XC(G=0): -2.5809 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3079 2.00000
2 -23.7908 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
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-16.763 20.569 0.049 0.027 -0.003 -0.062 -0.034 0.004
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0.003 -0.003 -0.040 0.061 -10.348 0.053 -0.081 12.793
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 138.97916 1232.38154 -270.12266 -57.43960 -82.10840 -727.73626
Hartree 838.99900 1680.99535 549.13781 -50.44437 -54.72139 -474.24641
E(xc) -204.54639 -203.95248 -204.80872 -0.02536 -0.14413 -0.66863
Local -1556.40151 -3472.85259 -866.99732 109.65878 132.00574 1177.32458
n-local 14.23822 14.72158 15.21406 0.27894 0.53472 0.98609
augment 7.65503 6.92180 7.88481 -0.09721 0.08948 0.73624
Kinetic 750.38678 732.20981 758.57796 -3.14825 4.27222 23.68107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1566650 -2.0419401 -3.5809898 -1.2170611 -0.0717516 0.0766818
in kB -5.0575371 -3.2715502 -5.7373806 -1.9499477 -0.1149589 0.1228578
external PRESSURE = -4.6888226 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.187E+03 0.655E+02 0.353E+02 -.202E+03 -.742E+02 -.102E+01 0.158E+02 0.871E+01 -.111E-04 -.604E-03 -.199E-03
-.142E+03 -.466E+02 0.152E+03 0.148E+03 0.489E+02 -.169E+03 -.626E+01 -.216E+01 0.167E+02 0.293E-03 0.749E-04 -.727E-03
0.760E+02 0.641E+02 -.199E+03 -.726E+02 -.703E+02 0.220E+03 -.349E+01 0.637E+01 -.210E+02 0.472E-04 -.227E-03 0.673E-03
0.102E+03 -.136E+03 0.249E+02 -.116E+03 0.142E+03 -.347E+02 0.134E+02 -.609E+01 0.992E+01 -.411E-03 0.225E-03 -.141E-03
0.115E+03 0.143E+03 -.105E+02 -.118E+03 -.146E+03 0.104E+02 0.265E+01 0.210E+01 0.503E-01 0.267E-03 0.173E-03 0.123E-03
-.167E+03 0.823E+02 0.364E+02 0.170E+03 -.831E+02 -.366E+02 -.324E+01 0.754E+00 0.230E+00 -.386E-03 0.222E-03 -.134E-03
0.104E+03 -.906E+02 -.134E+03 -.106E+03 0.923E+02 0.137E+03 0.185E+01 -.171E+01 -.247E+01 0.131E-03 -.171E-03 -.958E-04
-.724E+02 -.157E+03 0.595E+02 0.742E+02 0.159E+03 -.607E+02 -.180E+01 -.284E+01 0.134E+01 -.107E-03 -.414E-03 -.546E-04
0.102E+02 0.422E+02 -.279E+02 -.102E+02 -.448E+02 0.297E+02 0.191E-01 0.266E+01 -.180E+01 -.850E-05 -.808E-04 0.557E-04
0.453E+02 0.155E+02 0.274E+02 -.477E+02 -.155E+02 -.294E+02 0.244E+01 -.357E-01 0.199E+01 -.566E-04 -.107E-04 -.301E-04
-.296E+02 0.254E+02 0.401E+02 0.308E+02 -.268E+02 -.427E+02 -.115E+01 0.140E+01 0.266E+01 0.200E-04 -.391E-04 -.953E-04
-.450E+02 0.844E+01 -.293E+02 0.470E+02 -.846E+01 0.316E+02 -.203E+01 -.109E+00 -.236E+01 0.673E-04 0.111E-04 0.764E-04
0.511E+02 -.157E+02 -.109E+02 -.542E+02 0.163E+02 0.107E+02 0.314E+01 -.570E+00 0.167E+00 -.790E-04 0.656E-05 0.406E-04
-.750E+01 -.248E+02 -.483E+02 0.882E+01 0.260E+02 0.509E+02 -.132E+01 -.128E+01 -.260E+01 0.235E-04 0.426E-04 0.106E-03
0.888E+00 -.289E+02 0.221E+02 0.128E+01 0.322E+02 -.254E+02 -.227E+01 -.310E+01 0.327E+01 0.164E-04 0.334E-04 0.176E-04
0.128E+01 -.303E+02 0.453E+02 -.201E+01 0.318E+02 -.481E+02 0.637E+00 -.152E+01 0.281E+01 -.814E-06 0.474E-04 -.102E-03
-.364E+02 -.351E+02 -.189E+02 0.383E+02 0.366E+02 0.206E+02 -.192E+01 -.172E+01 -.175E+01 0.378E-04 0.645E-04 0.429E-04
0.252E+02 -.146E+02 -.659E+01 -.277E+02 0.117E+02 0.980E+01 0.238E+01 0.313E+01 -.326E+01 0.101E-04 0.781E-05 0.421E-04
-----------------------------------------------------------------------------------------------
-.197E+01 -.111E+02 -.126E+02 0.320E-13 0.117E-12 -.302E-13 0.198E+01 0.111E+02 0.126E+02 -.146E-03 -.637E-03 -.401E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69824 2.25747 4.90952 0.003787 0.052137 0.025934
5.70639 4.65044 4.07361 0.036062 0.126937 0.019429
3.22446 3.52207 6.79111 -0.029799 0.142389 0.014406
3.65493 5.78292 5.35244 0.044299 -0.136566 0.102410
3.30324 2.22475 5.78022 0.051114 -0.078483 -0.030663
6.04352 3.09718 4.47382 0.065029 -0.049257 -0.020843
2.97254 5.15154 6.71514 0.069633 -0.051185 -0.128694
5.03479 6.08922 4.49393 -0.006981 -0.215834 0.122754
3.29473 0.99539 6.61398 0.019097 0.021382 0.009182
2.14666 2.24869 4.83798 0.048520 0.013457 -0.004794
6.58225 2.44448 3.25327 0.052642 -0.030668 0.066524
7.01656 3.13717 5.60895 -0.057488 -0.128614 -0.054418
1.51281 5.41984 6.63758 -0.004808 0.024946 -0.005185
3.59089 5.75209 7.92850 0.002337 -0.010395 -0.025155
3.48416 8.36117 4.39634 -0.104330 0.231553 0.014259
4.73431 6.78424 3.22282 -0.091931 -0.016511 -0.012651
5.96106 6.90573 5.34129 -0.036769 -0.137547 -0.053122
3.13931 7.90079 4.88008 -0.060412 0.242258 -0.039374
-----------------------------------------------------------------------------------
total drift: 0.009513 -0.002537 -0.005704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1893554982 eV
energy without entropy= -91.2045868422 energy(sigma->0) = -91.19443261
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.214
2 1.235 2.978 0.005 4.218
3 1.239 2.966 0.005 4.210
4 1.235 2.972 0.005 4.212
5 0.672 0.955 0.304 1.931
6 0.671 0.955 0.308 1.933
7 0.673 0.952 0.301 1.926
8 0.673 0.950 0.301 1.924
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.554
User time (sec): 157.259
System time (sec): 1.296
Elapsed time (sec): 158.849
Maximum memory used (kb): 896512.
Average memory used (kb): N/A
Minor page faults: 172074
Major page faults: 0
Voluntary context switches: 3838