./iterations/neb0_image04_iter90_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 00:40:27
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 0.467 0.233 0.488- 5 1.64 6 1.65
2 0.517 0.484 0.404- 6 1.64 8 1.66
3 0.323 0.358 0.680- 7 1.64 5 1.65
4 0.343 0.604 0.578- 18 0.96 7 1.65
5 0.330 0.229 0.577- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.584 0.339 0.440- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.279 0.515 0.700- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.527 0.650 0.402- 16 1.48 17 1.48 15 1.51 2 1.66
9 0.329 0.106 0.660- 5 1.49
10 0.213 0.234 0.485- 5 1.49
11 0.648 0.283 0.317- 6 1.49
12 0.682 0.351 0.551- 6 1.50
13 0.131 0.531 0.695- 7 1.49
14 0.340 0.561 0.828- 7 1.48
15 0.401 0.732 0.393- 8 1.51
16 0.592 0.682 0.273- 8 1.48
17 0.605 0.698 0.518- 8 1.48
18 0.299 0.682 0.542- 4 0.96
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)
0.467120700 0.232769230 0.488021800
0.516554880 0.484384390 0.403543680
0.323019380 0.358032950 0.680073630
0.343016160 0.604437190 0.577744570
0.329724590 0.229273930 0.577414450
0.583571990 0.339046630 0.439506620
0.279279260 0.514653980 0.700469210
0.527102180 0.650161450 0.401781160
0.329097230 0.105653330 0.660132390
0.213469390 0.233892280 0.485111600
0.647794880 0.282813920 0.317340470
0.682238940 0.350546980 0.551292980
0.131330190 0.531460860 0.695078410
0.340136390 0.560893570 0.827605300
0.400691550 0.732302360 0.392824400
0.592215800 0.681579040 0.272668690
0.605032510 0.698304790 0.518384740
0.298690080 0.682311060 0.542063890
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)
0.46712070 0.23276923 0.48802180
0.51655488 0.48438439 0.40354368
0.32301938 0.35803295 0.68007363
0.34301616 0.60443719 0.57774457
0.32972459 0.22927393 0.57741445
0.58357199 0.33904663 0.43950662
0.27927926 0.51465398 0.70046921
0.52710218 0.65016145 0.40178116
0.32909723 0.10565333 0.66013239
0.21346939 0.23389228 0.48511160
0.64779488 0.28281392 0.31734047
0.68223894 0.35054698 0.55129298
0.13133019 0.53146086 0.69507841
0.34013639 0.56089357 0.82760530
0.40069155 0.73230236 0.39282440
0.59221580 0.68157904 0.27266869
0.60503251 0.69830479 0.51838474
0.29869008 0.68231106 0.54206389
position of ions in cartesian coordinates (Angst):
4.67120700 2.32769230 4.88021800
5.16554880 4.84384390 4.03543680
3.23019380 3.58032950 6.80073630
3.43016160 6.04437190 5.77744570
3.29724590 2.29273930 5.77414450
5.83571990 3.39046630 4.39506620
2.79279260 5.14653980 7.00469210
5.27102180 6.50161450 4.01781160
3.29097230 1.05653330 6.60132390
2.13469390 2.33892280 4.85111600
6.47794880 2.82813920 3.17340470
6.82238940 3.50546980 5.51292980
1.31330190 5.31460860 6.95078410
3.40136390 5.60893570 8.27605300
4.00691550 7.32302360 3.92824400
5.92215800 6.81579040 2.72668690
6.05032510 6.98304790 5.18384740
2.98690080 6.82311060 5.42063890
--------------------------------------------------------------------------------------------------------
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 1349
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 : 632
total energy-change (2. order) : 0.3706021E+03 (-0.1431468E+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 = 1052.16816934
-Hartree energ DENC = -2844.98120714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24046101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00299343
eigenvalues EBANDS = -269.54713701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.60211075 eV
energy without entropy = 370.60510418 energy(sigma->0) = 370.60310856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3661899E+03 (-0.3533790E+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 = 1052.16816934
-Hartree energ DENC = -2844.98120714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24046101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00416907
eigenvalues EBANDS = -635.74420189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41220837 eV
energy without entropy = 4.40803930 energy(sigma->0) = 4.41081868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9993585E+02 (-0.9962223E+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 = 1052.16816934
-Hartree energ DENC = -2844.98120714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24046101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02518982
eigenvalues EBANDS = -735.70107163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52364062 eV
energy without entropy = -95.54883044 energy(sigma->0) = -95.53203723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4302033E+01 (-0.4291799E+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 = 1052.16816934
-Hartree energ DENC = -2844.98120714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24046101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03749467
eigenvalues EBANDS = -740.01540935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.82567348 eV
energy without entropy = -99.86316815 energy(sigma->0) = -99.83817171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8207198E-01 (-0.8203927E-01)
number of electron 49.9999971 magnetization
augmentation part 2.6701669 magnetization
Broyden mixing:
rms(total) = 0.22165E+01 rms(broyden)= 0.22155E+01
rms(prec ) = 0.27246E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -2844.98120714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24046101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03676525
eigenvalues EBANDS = -740.09675190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90774546 eV
energy without entropy = -99.94451070 energy(sigma->0) = -99.92000054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8499646E+01 (-0.2999890E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1165482 magnetization
Broyden mixing:
rms(total) = 0.11596E+01 rms(broyden)= 0.11593E+01
rms(prec ) = 0.12958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
1.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -2947.27618991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87833665
PAW double counting = 3098.32062827 -3036.72253561
entropy T*S EENTRO = 0.02207832
eigenvalues EBANDS = -634.43373773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40809947 eV
energy without entropy = -91.43017779 energy(sigma->0) = -91.41545891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8495738E+00 (-0.1752843E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0288028 magnetization
Broyden mixing:
rms(total) = 0.47932E+00 rms(broyden)= 0.47926E+00
rms(prec ) = 0.58850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.1290 1.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -2974.26576133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.98529675
PAW double counting = 4718.31730075 -4656.84351013
entropy T*S EENTRO = 0.01932764
eigenvalues EBANDS = -608.57449994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55852572 eV
energy without entropy = -90.57785336 energy(sigma->0) = -90.56496827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3979167E+00 (-0.5571408E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0505381 magnetization
Broyden mixing:
rms(total) = 0.16514E+00 rms(broyden)= 0.16513E+00
rms(prec ) = 0.23054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1869 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -2989.89686304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23070782
PAW double counting = 5428.59136534 -5367.12361300
entropy T*S EENTRO = 0.01710615
eigenvalues EBANDS = -593.78263283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16060902 eV
energy without entropy = -90.17771517 energy(sigma->0) = -90.16631107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9535078E-01 (-0.1348686E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0540280 magnetization
Broyden mixing:
rms(total) = 0.43779E-01 rms(broyden)= 0.43757E-01
rms(prec ) = 0.91648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
2.4025 1.1067 1.1067 1.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3006.24699057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24064958
PAW double counting = 5714.78043746 -5653.36529014
entropy T*S EENTRO = 0.01424477
eigenvalues EBANDS = -578.29162987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06525824 eV
energy without entropy = -90.07950301 energy(sigma->0) = -90.07000649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9469353E-02 (-0.5668767E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0424885 magnetization
Broyden mixing:
rms(total) = 0.34888E-01 rms(broyden)= 0.34873E-01
rms(prec ) = 0.59685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
2.3326 2.3326 0.9435 1.1551 1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3015.98938384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63561945
PAW double counting = 5748.24406379 -5686.84327393
entropy T*S EENTRO = 0.01270579
eigenvalues EBANDS = -568.91884068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05578888 eV
energy without entropy = -90.06849468 energy(sigma->0) = -90.06002415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4258427E-02 (-0.1447084E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0491328 magnetization
Broyden mixing:
rms(total) = 0.14390E-01 rms(broyden)= 0.14383E-01
rms(prec ) = 0.33529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
2.6165 2.2279 0.9706 1.1725 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3016.78479037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53499448
PAW double counting = 5674.77475109 -5613.32648522
entropy T*S EENTRO = 0.01271803
eigenvalues EBANDS = -568.07455586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06004731 eV
energy without entropy = -90.07276534 energy(sigma->0) = -90.06428665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1679065E-02 (-0.4457968E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0497982 magnetization
Broyden mixing:
rms(total) = 0.13790E-01 rms(broyden)= 0.13787E-01
rms(prec ) = 0.24972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
2.7042 2.7042 0.9458 1.2017 1.2017 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3019.62126550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63260715
PAW double counting = 5686.59729773 -5625.14519032
entropy T*S EENTRO = 0.01254376
eigenvalues EBANDS = -565.34103973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06172637 eV
energy without entropy = -90.07427014 energy(sigma->0) = -90.06590763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3786869E-02 (-0.2891362E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0469761 magnetization
Broyden mixing:
rms(total) = 0.76920E-02 rms(broyden)= 0.76886E-02
rms(prec ) = 0.14810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7324
3.9062 2.3837 2.3837 0.9413 1.1055 1.1055 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3021.09762503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64713496
PAW double counting = 5681.60530298 -5620.15122609
entropy T*S EENTRO = 0.01230907
eigenvalues EBANDS = -563.88472967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06551324 eV
energy without entropy = -90.07782231 energy(sigma->0) = -90.06961627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3440408E-02 (-0.1212178E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0464216 magnetization
Broyden mixing:
rms(total) = 0.66255E-02 rms(broyden)= 0.66240E-02
rms(prec ) = 0.98432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
4.5255 2.4263 2.4263 1.1799 1.1799 1.0588 0.9062 0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.50903156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68299370
PAW double counting = 5692.31680215 -5630.86085073
entropy T*S EENTRO = 0.01226230
eigenvalues EBANDS = -562.51445003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06895365 eV
energy without entropy = -90.08121595 energy(sigma->0) = -90.07304108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2322598E-02 (-0.4059122E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0463605 magnetization
Broyden mixing:
rms(total) = 0.33591E-02 rms(broyden)= 0.33581E-02
rms(prec ) = 0.56123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8331
5.6615 2.6951 2.1750 1.5980 1.0659 1.0659 1.1403 1.1403 0.9324 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.76319741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68164416
PAW double counting = 5687.56779462 -5626.11346518
entropy T*S EENTRO = 0.01228857
eigenvalues EBANDS = -562.25966154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07127625 eV
energy without entropy = -90.08356482 energy(sigma->0) = -90.07537244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1628482E-02 (-0.4502517E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0475016 magnetization
Broyden mixing:
rms(total) = 0.29344E-02 rms(broyden)= 0.29321E-02
rms(prec ) = 0.42298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
6.2492 3.1139 2.4939 1.9478 1.0597 1.0597 1.1605 1.1605 1.0767 0.9270
0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.65564477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66632159
PAW double counting = 5683.63219208 -5622.17571713
entropy T*S EENTRO = 0.01231478
eigenvalues EBANDS = -562.35569182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07290473 eV
energy without entropy = -90.08521952 energy(sigma->0) = -90.07700966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1021704E-02 (-0.1312959E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0476116 magnetization
Broyden mixing:
rms(total) = 0.18874E-02 rms(broyden)= 0.18871E-02
rms(prec ) = 0.23695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
6.6694 3.4163 2.5058 2.1829 1.0893 1.0893 1.3682 1.1420 1.1420 0.8900
0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.70460983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66549484
PAW double counting = 5685.12695489 -5623.67113036
entropy T*S EENTRO = 0.01229872
eigenvalues EBANDS = -562.30625523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07392644 eV
energy without entropy = -90.08622515 energy(sigma->0) = -90.07802601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3216565E-03 (-0.7493371E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0473991 magnetization
Broyden mixing:
rms(total) = 0.94782E-03 rms(broyden)= 0.94687E-03
rms(prec ) = 0.12325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
7.2993 3.9041 2.4777 2.4777 1.6591 1.0966 1.0966 1.1380 1.1380 1.0293
1.0293 0.9156 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.68178623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66410857
PAW double counting = 5686.53284245 -5625.07712316
entropy T*S EENTRO = 0.01229097
eigenvalues EBANDS = -562.32790122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07424809 eV
energy without entropy = -90.08653906 energy(sigma->0) = -90.07834508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1421540E-03 (-0.1425462E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0472372 magnetization
Broyden mixing:
rms(total) = 0.37864E-03 rms(broyden)= 0.37844E-03
rms(prec ) = 0.51809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0278
7.5815 4.2513 2.6834 2.2854 2.0022 1.1047 1.1047 1.1284 1.1284 1.2360
1.0513 1.0513 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.68915089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66488567
PAW double counting = 5687.76249327 -5626.30710851
entropy T*S EENTRO = 0.01229502
eigenvalues EBANDS = -562.32112533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07439025 eV
energy without entropy = -90.08668527 energy(sigma->0) = -90.07848859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5366326E-04 (-0.1004466E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0471594 magnetization
Broyden mixing:
rms(total) = 0.38248E-03 rms(broyden)= 0.38233E-03
rms(prec ) = 0.46839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0403
7.6979 4.6294 2.7701 2.3388 2.1597 1.6548 1.1123 1.1123 1.1398 1.1398
1.0927 1.0927 0.8827 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.69662114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66551978
PAW double counting = 5687.91100446 -5626.45566674
entropy T*S EENTRO = 0.01229717
eigenvalues EBANDS = -562.31429798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07444391 eV
energy without entropy = -90.08674108 energy(sigma->0) = -90.07854297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2525721E-04 (-0.3392577E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0471907 magnetization
Broyden mixing:
rms(total) = 0.15291E-03 rms(broyden)= 0.15287E-03
rms(prec ) = 0.19820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
7.7956 4.8691 2.8006 2.6141 2.2424 1.7425 1.1140 1.1140 1.1860 1.1860
1.0358 1.0358 0.9797 0.9797 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.68383393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66483888
PAW double counting = 5687.16809404 -5625.71257954
entropy T*S EENTRO = 0.01229710
eigenvalues EBANDS = -562.32660625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07446917 eV
energy without entropy = -90.08676626 energy(sigma->0) = -90.07856820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6051216E-05 (-0.2107567E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0471907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.16816934
-Hartree energ DENC = -3022.67560200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66437368
PAW double counting = 5686.86481159 -5625.40915150
entropy T*S EENTRO = 0.01229637
eigenvalues EBANDS = -562.33452389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07447522 eV
energy without entropy = -90.08677159 energy(sigma->0) = -90.07857401
--------------------------------------------------------------------------------------------------------
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 -79.5876 2 -79.4119 3 -79.7666 4 -79.9284 5 -93.1183
6 -92.9967 7 -93.1472 8 -92.5936 9 -39.7014 10 -39.6382
11 -39.5049 12 -39.4878 13 -39.7870 14 -39.6819 15 -39.5492
16 -39.2412 17 -39.5390 18 -44.2974
E-fermi : -5.5924 XC(G=0): -2.6165 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5026 2.00000
2 -23.9959 2.00000
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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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-16.739 20.538 0.060 0.026 -0.015 -0.076 -0.033 0.019
-0.047 0.060 -10.241 0.018 -0.043 12.648 -0.024 0.058
-0.020 0.026 0.018 -10.235 0.063 -0.024 12.640 -0.084
0.012 -0.015 -0.043 0.063 -10.311 0.058 -0.084 12.742
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total augmentation occupancy for first ion, spin component: 1
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0.165 0.154 2.286 -0.038 0.083 0.296 -0.025 0.059
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-0.017 -0.008 0.059 -0.085 0.393 0.017 -0.024 0.072
------------------------ 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 -66.94595 1223.45528 -104.34331 -46.69239 -126.35093 -685.13511
Hartree 705.36103 1608.52093 708.80622 -24.67878 -65.63443 -493.07601
E(xc) -204.44817 -203.54584 -204.56910 -0.07868 -0.24626 -0.47842
Local -1225.05665 -3375.63171 -1199.37575 63.64777 181.38861 1167.65638
n-local 14.92789 16.26412 16.59214 -1.11231 -0.24140 1.12568
augment 7.86153 5.97572 8.05609 0.65199 0.61618 0.21262
Kinetic 758.99753 713.36379 766.03813 9.11652 10.20867 8.25805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7697339 -4.0646348 -1.2625234 0.8541204 -0.2595538 -1.4368078
in kB -2.8354275 -6.5122657 -2.0227864 1.3684523 -0.4158512 -2.3020209
external PRESSURE = -3.7901599 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
-----------------------------------------------------------------------------------------------
-.523E+02 0.197E+03 0.658E+02 0.571E+02 -.216E+03 -.741E+02 -.474E+01 0.194E+02 0.825E+01 0.753E-04 -.301E-03 0.121E-04
-.447E+02 -.350E+02 0.140E+03 0.299E+02 0.320E+02 -.147E+03 0.148E+02 0.302E+01 0.682E+01 0.405E-03 0.102E-03 -.284E-04
0.553E+02 0.741E+02 -.177E+03 -.476E+02 -.804E+02 0.193E+03 -.767E+01 0.647E+01 -.161E+02 -.225E-03 -.103E-03 -.124E-04
0.351E+02 -.137E+03 -.123E+02 -.563E+01 0.122E+03 0.363E+01 -.294E+02 0.145E+02 0.883E+01 -.368E-03 0.593E-03 0.201E-03
0.112E+03 0.146E+03 -.102E+02 -.115E+03 -.148E+03 0.937E+01 0.250E+01 0.222E+01 0.869E+00 -.243E-03 -.144E-03 0.910E-04
-.171E+03 0.589E+02 0.456E+02 0.175E+03 -.595E+02 -.457E+02 -.382E+01 0.646E+00 0.435E-01 0.281E-03 -.559E-04 -.110E-03
0.108E+03 -.657E+02 -.145E+03 -.110E+03 0.681E+02 0.147E+03 0.178E+01 -.249E+01 -.175E+01 -.396E-03 -.258E-03 0.602E-03
-.559E+02 -.146E+03 0.598E+02 0.593E+02 0.151E+03 -.617E+02 -.347E+01 -.496E+01 0.179E+01 0.130E-03 0.313E-03 -.127E-03
0.943E+01 0.430E+02 -.264E+02 -.940E+01 -.456E+02 0.282E+02 0.112E-01 0.264E+01 -.178E+01 -.319E-04 -.404E-04 -.324E-04
0.458E+02 0.158E+02 0.273E+02 -.483E+02 -.157E+02 -.293E+02 0.247E+01 -.979E-01 0.199E+01 -.135E-04 -.263E-04 0.159E-04
-.321E+02 0.215E+02 0.397E+02 0.334E+02 -.227E+02 -.423E+02 -.136E+01 0.119E+01 0.260E+01 0.431E-04 -.454E-04 0.634E-05
-.467E+02 0.433E+01 -.274E+02 0.488E+02 -.400E+01 0.296E+02 -.205E+01 -.204E+00 -.233E+01 0.455E-04 -.268E-04 -.276E-04
0.511E+02 -.107E+02 -.125E+02 -.543E+02 0.110E+02 0.125E+02 0.312E+01 -.356E+00 0.131E+00 -.981E-05 0.405E-05 0.284E-04
-.728E+01 -.195E+02 -.490E+02 0.854E+01 0.204E+02 0.518E+02 -.135E+01 -.102E+01 -.274E+01 -.379E-04 0.217E-04 0.231E-04
0.208E+02 -.373E+02 0.233E+02 -.230E+02 0.387E+02 -.238E+02 0.235E+01 -.167E+01 0.273E+00 0.460E-04 0.826E-04 -.155E-04
-.222E+02 -.214E+02 0.388E+02 0.239E+02 0.222E+02 -.417E+02 -.133E+01 -.660E+00 0.276E+01 0.378E-05 0.532E-04 0.877E-05
-.343E+02 -.288E+02 -.224E+02 0.361E+02 0.299E+02 0.249E+02 -.163E+01 -.102E+01 -.250E+01 -.275E-04 0.511E-04 -.486E-04
0.551E+02 -.892E+02 0.310E+02 -.590E+02 0.962E+02 -.343E+02 0.370E+01 -.690E+01 0.332E+01 -.279E-03 0.532E-03 -.197E-03
-----------------------------------------------------------------------------------------------
0.261E+02 -.307E+02 -.105E+02 -.426E-13 -.114E-12 0.142E-13 -.261E+02 0.307E+02 0.105E+02 -.602E-03 0.751E-03 0.390E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67121 2.32769 4.88022 0.040459 0.049561 -0.033874
5.16555 4.84384 4.03544 0.078157 0.055730 -0.068854
3.23019 3.58033 6.80074 -0.042728 0.071489 0.016908
3.43016 6.04437 5.77745 0.107364 -0.100442 0.211841
3.29725 2.29274 5.77414 -0.018108 0.033013 -0.001906
5.83572 3.39047 4.39507 -0.013063 0.072991 -0.042040
2.79279 5.14654 7.00469 -0.089066 -0.051815 0.191816
5.27102 6.50161 4.01781 -0.141096 -0.143657 -0.142147
3.29097 1.05653 6.60132 0.038688 0.023649 -0.020415
2.13469 2.33892 4.85112 -0.096255 -0.013348 -0.033639
6.47795 2.82814 3.17340 -0.061540 -0.006463 0.049312
6.82239 3.50547 5.51293 -0.025957 0.122368 -0.070598
1.31330 5.31461 6.95078 -0.062347 -0.078558 0.128932
3.40136 5.60894 8.27605 -0.084547 -0.084046 0.127870
4.00692 7.32302 3.92824 0.152899 -0.246182 -0.180825
5.92216 6.81579 2.72669 0.345544 0.093376 -0.154618
6.05033 6.98305 5.18385 0.131342 0.067783 0.024982
2.98690 6.82311 5.42064 -0.259748 0.134550 -0.002745
-----------------------------------------------------------------------------------
total drift: -0.007977 -0.001191 -0.008892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0744752187 eV
energy without entropy= -90.0867715905 energy(sigma->0) = -90.07857401
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.972 0.005 4.209
3 1.235 2.974 0.005 4.215
4 1.244 2.968 0.010 4.222
5 0.672 0.958 0.306 1.936
6 0.669 0.952 0.305 1.926
7 0.675 0.966 0.304 1.945
8 0.682 0.960 0.206 1.847
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
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): 157.949
User time (sec): 157.097
System time (sec): 0.852
Elapsed time (sec): 158.248
Maximum memory used (kb): 889364.
Average memory used (kb): N/A
Minor page faults: 172898
Major page faults: 0
Voluntary context switches: 2837