./iterations/neb0_image03_iter276_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 09:23:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.458 0.264 0.484- 5 1.63 6 1.64
2 0.543 0.493 0.371- 6 1.64 8 1.65
3 0.304 0.361 0.686- 7 1.64 5 1.64
4 0.298 0.627 0.629- 18 0.96 7 1.64
5 0.325 0.241 0.576- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.588 0.347 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.251 0.509 0.733- 14 1.48 13 1.49 4 1.64 3 1.64
8 0.565 0.656 0.369- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.342 0.114 0.650- 5 1.48
10 0.207 0.237 0.485- 5 1.49
11 0.649 0.269 0.320- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.103 0.500 0.751- 7 1.49
14 0.318 0.545 0.860- 7 1.48
15 0.431 0.718 0.354- 8 1.49
16 0.650 0.693 0.251- 8 1.50
17 0.630 0.702 0.496- 8 1.49
18 0.265 0.630 0.539- 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)
0.457554410 0.263945040 0.484232800
0.542925540 0.492826300 0.371323790
0.304323270 0.361095420 0.685748370
0.297818470 0.626542170 0.629220820
0.324595810 0.240712760 0.576099670
0.588356140 0.347273870 0.431083560
0.251243740 0.508795210 0.733309030
0.565237070 0.655819140 0.369074100
0.341757810 0.113846560 0.650388610
0.206868240 0.236913130 0.485474040
0.649006390 0.269383710 0.320235230
0.683531540 0.366761950 0.544284920
0.103182550 0.500217830 0.750679220
0.318165280 0.545217070 0.860134680
0.431167950 0.718200960 0.354478700
0.649559400 0.693416720 0.250879300
0.629904610 0.701825330 0.495628320
0.264887870 0.629724830 0.538782420
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)
0.45755441 0.26394504 0.48423280
0.54292554 0.49282630 0.37132379
0.30432327 0.36109542 0.68574837
0.29781847 0.62654217 0.62922082
0.32459581 0.24071276 0.57609967
0.58835614 0.34727387 0.43108356
0.25124374 0.50879521 0.73330903
0.56523707 0.65581914 0.36907410
0.34175781 0.11384656 0.65038861
0.20686824 0.23691313 0.48547404
0.64900639 0.26938371 0.32023523
0.68353154 0.36676195 0.54428492
0.10318255 0.50021783 0.75067922
0.31816528 0.54521707 0.86013468
0.43116795 0.71820096 0.35447870
0.64955940 0.69341672 0.25087930
0.62990461 0.70182533 0.49562832
0.26488787 0.62972483 0.53878242
position of ions in cartesian coordinates (Angst):
4.57554410 2.63945040 4.84232800
5.42925540 4.92826300 3.71323790
3.04323270 3.61095420 6.85748370
2.97818470 6.26542170 6.29220820
3.24595810 2.40712760 5.76099670
5.88356140 3.47273870 4.31083560
2.51243740 5.08795210 7.33309030
5.65237070 6.55819140 3.69074100
3.41757810 1.13846560 6.50388610
2.06868240 2.36913130 4.85474040
6.49006390 2.69383710 3.20235230
6.83531540 3.66761950 5.44284920
1.03182550 5.00217830 7.50679220
3.18165280 5.45217070 8.60134680
4.31167950 7.18200960 3.54478700
6.49559400 6.93416720 2.50879300
6.29904610 7.01825330 4.95628320
2.64887870 6.29724830 5.38782420
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1339
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3643216E+03 (-0.1433155E+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 = 850.27474176
-Hartree energ DENC = -2643.04042649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86756903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00089633
eigenvalues EBANDS = -275.50422170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.32158426 eV
energy without entropy = 364.32248059 energy(sigma->0) = 364.32188304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3633747E+03 (-0.3511021E+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 = 850.27474176
-Hartree energ DENC = -2643.04042649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86756903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144973
eigenvalues EBANDS = -638.88129204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.94685998 eV
energy without entropy = 0.94541025 energy(sigma->0) = 0.94637674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9703689E+02 (-0.9673802E+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 = 850.27474176
-Hartree energ DENC = -2643.04042649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86756903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02336364
eigenvalues EBANDS = -735.94009499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09002906 eV
energy without entropy = -96.11339270 energy(sigma->0) = -96.09781694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4286707E+01 (-0.4276982E+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 = 850.27474176
-Hartree energ DENC = -2643.04042649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86756903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02807845
eigenvalues EBANDS = -740.23151682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37673608 eV
energy without entropy = -100.40481452 energy(sigma->0) = -100.38609556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8213817E-01 (-0.8211628E-01)
number of electron 49.9999935 magnetization
augmentation part 2.6842282 magnetization
Broyden mixing:
rms(total) = 0.22392E+01 rms(broyden)= 0.22381E+01
rms(prec ) = 0.27514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2643.04042649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86756903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02785886
eigenvalues EBANDS = -740.31343539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45887425 eV
energy without entropy = -100.48673310 energy(sigma->0) = -100.46816053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8738568E+01 (-0.3146555E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1212916 magnetization
Broyden mixing:
rms(total) = 0.11790E+01 rms(broyden)= 0.11786E+01
rms(prec ) = 0.13134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2747.06628745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67442434
PAW double counting = 3124.50690309 -3062.94715297
entropy T*S EENTRO = 0.02607212
eigenvalues EBANDS = -632.82415817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72030609 eV
energy without entropy = -91.74637821 energy(sigma->0) = -91.72899680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8499782E+00 (-0.1802941E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0338725 magnetization
Broyden mixing:
rms(total) = 0.48491E+00 rms(broyden)= 0.48484E+00
rms(prec ) = 0.59230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1315 1.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2773.74446271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79947109
PAW double counting = 4780.44849244 -4719.01137439
entropy T*S EENTRO = 0.02583070
eigenvalues EBANDS = -607.29817799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87032790 eV
energy without entropy = -90.89615860 energy(sigma->0) = -90.87893814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3908012E+00 (-0.5526363E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0547049 magnetization
Broyden mixing:
rms(total) = 0.17035E+00 rms(broyden)= 0.17034E+00
rms(prec ) = 0.23231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1999 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2789.10724012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06192062
PAW double counting = 5506.73216740 -5445.30371004
entropy T*S EENTRO = 0.02533465
eigenvalues EBANDS = -592.79789216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47952671 eV
energy without entropy = -90.50486136 energy(sigma->0) = -90.48797159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9056876E-01 (-0.1347133E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0589327 magnetization
Broyden mixing:
rms(total) = 0.43580E-01 rms(broyden)= 0.43557E-01
rms(prec ) = 0.87559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.3731 1.1105 1.1105 1.4776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2805.16598825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09649311
PAW double counting = 5820.30493134 -5758.92974763
entropy T*S EENTRO = 0.02536875
eigenvalues EBANDS = -577.62990822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38895795 eV
energy without entropy = -90.41432670 energy(sigma->0) = -90.39741420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6060586E-02 (-0.4421228E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0487831 magnetization
Broyden mixing:
rms(total) = 0.32393E-01 rms(broyden)= 0.32378E-01
rms(prec ) = 0.57089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
2.1936 2.1936 0.9065 1.1199 1.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2813.44883358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45007673
PAW double counting = 5855.01609409 -5793.65537631
entropy T*S EENTRO = 0.02542378
eigenvalues EBANDS = -569.68017504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38289736 eV
energy without entropy = -90.40832115 energy(sigma->0) = -90.39137196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4332835E-02 (-0.6789409E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0520126 magnetization
Broyden mixing:
rms(total) = 0.11858E-01 rms(broyden)= 0.11849E-01
rms(prec ) = 0.33119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
2.6289 2.1768 1.0364 1.0364 1.1358 1.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2814.69108734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40725609
PAW double counting = 5804.91032038 -5743.51602928
entropy T*S EENTRO = 0.02534806
eigenvalues EBANDS = -568.43293106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38723020 eV
energy without entropy = -90.41257826 energy(sigma->0) = -90.39567955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3031118E-02 (-0.4040308E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0532824 magnetization
Broyden mixing:
rms(total) = 0.10439E-01 rms(broyden)= 0.10436E-01
rms(prec ) = 0.22514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
2.7080 2.7080 1.1883 1.1883 0.9782 1.0592 1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2817.38643911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49427857
PAW double counting = 5807.91025894 -5746.50831843
entropy T*S EENTRO = 0.02532996
eigenvalues EBANDS = -565.83526421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39026132 eV
energy without entropy = -90.41559128 energy(sigma->0) = -90.39870464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4357357E-02 (-0.1176220E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0538242 magnetization
Broyden mixing:
rms(total) = 0.80685E-02 rms(broyden)= 0.80676E-02
rms(prec ) = 0.14402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
3.6191 2.3950 2.3950 0.9494 1.1136 1.1136 1.0452 1.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2818.63541857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48746758
PAW double counting = 5789.03117628 -5727.61961685
entropy T*S EENTRO = 0.02533219
eigenvalues EBANDS = -564.59345226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39461867 eV
energy without entropy = -90.41995087 energy(sigma->0) = -90.40306274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3547601E-02 (-0.1507596E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0514532 magnetization
Broyden mixing:
rms(total) = 0.47879E-02 rms(broyden)= 0.47848E-02
rms(prec ) = 0.78716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7492
4.5992 2.5538 2.3453 1.0062 1.0062 1.1427 1.1427 1.0549 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.19305967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53823173
PAW double counting = 5806.11568324 -5744.70809730
entropy T*S EENTRO = 0.02534231
eigenvalues EBANDS = -563.08615955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39816628 eV
energy without entropy = -90.42350858 energy(sigma->0) = -90.40661371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1568080E-02 (-0.1770077E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0518088 magnetization
Broyden mixing:
rms(total) = 0.26746E-02 rms(broyden)= 0.26743E-02
rms(prec ) = 0.48190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
5.4863 2.7446 2.5603 1.6460 1.0701 1.0701 0.9416 1.0736 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.23995684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52516603
PAW double counting = 5799.03567887 -5737.62633129
entropy T*S EENTRO = 0.02531540
eigenvalues EBANDS = -563.02949947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39973436 eV
energy without entropy = -90.42504975 energy(sigma->0) = -90.40817282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.1849406E-02 (-0.5812345E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0529868 magnetization
Broyden mixing:
rms(total) = 0.35408E-02 rms(broyden)= 0.35388E-02
rms(prec ) = 0.46765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
6.0095 2.8275 2.4026 1.7974 0.9209 1.0627 1.0627 1.0236 1.0236 0.9238
0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.24750501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51543483
PAW double counting = 5796.38053620 -5734.96987779
entropy T*S EENTRO = 0.02529012
eigenvalues EBANDS = -563.01535507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40158376 eV
energy without entropy = -90.42687389 energy(sigma->0) = -90.41001380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1249451E-03 (-0.5140131E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0527299 magnetization
Broyden mixing:
rms(total) = 0.25149E-02 rms(broyden)= 0.25148E-02
rms(prec ) = 0.33552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7757
6.0820 2.8475 2.2813 2.0401 1.1144 1.1144 0.9095 0.9832 1.0050 1.0050
0.9631 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.26903303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51620014
PAW double counting = 5797.12354112 -5735.71351757
entropy T*S EENTRO = 0.02530368
eigenvalues EBANDS = -562.99409600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40170871 eV
energy without entropy = -90.42701238 energy(sigma->0) = -90.41014327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3270703E-03 (-0.1003847E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0525629 magnetization
Broyden mixing:
rms(total) = 0.84722E-03 rms(broyden)= 0.84531E-03
rms(prec ) = 0.13922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9190
6.8323 3.6544 2.6041 2.1806 1.5614 1.0799 1.0799 0.9256 0.9256 1.0310
1.0310 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.24318299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51380282
PAW double counting = 5797.50236642 -5736.09219419
entropy T*S EENTRO = 0.02530834
eigenvalues EBANDS = -563.01802913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40203578 eV
energy without entropy = -90.42734412 energy(sigma->0) = -90.41047189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.3015449E-03 (-0.4148215E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0523147 magnetization
Broyden mixing:
rms(total) = 0.79856E-03 rms(broyden)= 0.79808E-03
rms(prec ) = 0.10480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.1025 4.0290 2.5089 2.5089 1.7675 1.0052 1.0052 1.0366 1.0366 0.9343
0.9786 0.9786 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.26945566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51536007
PAW double counting = 5799.66333783 -5738.25389440
entropy T*S EENTRO = 0.02530642
eigenvalues EBANDS = -562.99288454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40233732 eV
energy without entropy = -90.42764374 energy(sigma->0) = -90.41077280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7692634E-04 (-0.7073334E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0522302 magnetization
Broyden mixing:
rms(total) = 0.68292E-03 rms(broyden)= 0.68286E-03
rms(prec ) = 0.86476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
7.5597 4.5087 2.6128 2.6128 1.9693 1.6547 1.0648 1.0648 1.0407 1.0407
1.0669 1.0669 0.9285 0.9609 0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.26390283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51518927
PAW double counting = 5799.36700514 -5737.95746217
entropy T*S EENTRO = 0.02530523
eigenvalues EBANDS = -562.99844184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40241425 eV
energy without entropy = -90.42771947 energy(sigma->0) = -90.41084932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.4478740E-04 (-0.1451415E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0522728 magnetization
Broyden mixing:
rms(total) = 0.23454E-03 rms(broyden)= 0.23379E-03
rms(prec ) = 0.30431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9735
7.6691 4.6208 2.6623 2.6623 2.2301 1.7879 1.0500 1.0500 1.0412 1.0412
1.0529 1.0529 0.9669 0.9669 0.9103 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.25025861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51468271
PAW double counting = 5798.48570104 -5737.07586820
entropy T*S EENTRO = 0.02530238
eigenvalues EBANDS = -563.01191131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40245904 eV
energy without entropy = -90.42776142 energy(sigma->0) = -90.41089316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8540041E-05 (-0.4345287E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0522728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.27474176
-Hartree energ DENC = -2820.24567707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51439577
PAW double counting = 5798.20196911 -5736.79206326
entropy T*S EENTRO = 0.02530180
eigenvalues EBANDS = -563.01628687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40246758 eV
energy without entropy = -90.42776937 energy(sigma->0) = -90.41090151
--------------------------------------------------------------------------------------------------------
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 -79.7161 2 -79.6521 3 -79.6280 4 -79.6764 5 -93.1158
6 -93.0924 7 -92.9013 8 -92.7398 9 -39.7021 10 -39.7206
11 -39.5849 12 -39.6209 13 -39.4786 14 -39.5171 15 -39.7556
16 -39.6363 17 -39.6681 18 -44.1042
E-fermi : -5.7798 XC(G=0): -2.6700 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2652 2.00000
2 -24.0356 2.00000
3 -23.6543 2.00000
4 -23.3415 2.00000
5 -14.1608 2.00000
6 -13.4385 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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-16.770 20.578 0.037 0.025 -0.003 -0.047 -0.031 0.003
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-0.020 0.025 0.023 -10.261 0.066 -0.030 12.677 -0.088
0.002 -0.003 -0.047 0.066 -10.344 0.063 -0.088 12.787
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.065 -0.091 0.407 0.019 -0.026 0.076
------------------------ 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 -52.76714 897.84625 5.19351 36.01617 -97.13892 -601.04789
Hartree 721.54947 1352.87085 745.84332 9.51135 -50.32622 -444.71947
E(xc) -204.53034 -203.75483 -204.29357 0.08150 -0.09791 -0.23758
Local -1259.90134 -2811.46196 -1324.57886 -42.36891 141.89523 1040.16593
n-local 16.07915 15.77542 16.98777 0.17636 -0.53676 0.04908
augment 8.06241 7.10281 6.81752 -0.15465 0.28095 -0.01251
Kinetic 761.17524 732.19288 743.84355 -3.43718 5.53577 6.02867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7994947 -1.8955211 -2.6537019 -0.1753651 -0.3878552 0.2262320
in kB -4.4852869 -3.0369609 -4.2517010 -0.2809659 -0.6214129 0.3624637
external PRESSURE = -3.9246496 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.155E+03 0.611E+02 0.323E+02 -.167E+03 -.691E+02 -.685E+00 0.120E+02 0.790E+01 -.629E-04 -.929E-03 0.326E-05
-.267E+02 -.431E+02 0.125E+03 0.133E+02 0.395E+02 -.137E+03 0.134E+02 0.349E+01 0.117E+02 0.511E-03 -.686E-04 0.504E-03
0.432E+02 0.742E+02 -.141E+03 -.366E+02 -.794E+02 0.153E+03 -.651E+01 0.500E+01 -.125E+02 -.684E-03 -.367E-03 -.156E-03
0.132E+02 -.185E+03 -.206E+02 0.109E+02 0.208E+03 0.386E+02 -.239E+02 -.224E+02 -.180E+02 0.329E-03 0.104E-02 0.504E-03
0.953E+02 0.145E+03 0.208E-01 -.976E+02 -.148E+03 -.301E+00 0.221E+01 0.290E+01 0.464E+00 0.723E-04 -.859E-03 -.491E-03
-.155E+03 0.676E+02 0.255E+02 0.159E+03 -.684E+02 -.256E+02 -.400E+01 0.804E+00 0.748E-01 0.594E-03 -.211E-02 0.887E-03
0.950E+02 -.413E+02 -.140E+03 -.965E+02 0.429E+02 0.142E+03 0.137E+01 -.173E+01 -.200E+01 0.430E-04 0.141E-02 -.365E-03
-.474E+02 -.144E+03 0.410E+02 0.477E+02 0.147E+03 -.408E+02 -.258E+00 -.300E+01 -.229E+00 0.137E-03 0.234E-02 0.135E-03
0.302E+01 0.449E+02 -.232E+02 -.264E+01 -.478E+02 0.249E+02 -.383E+00 0.277E+01 -.163E+01 -.597E-04 -.777E-04 -.663E-04
0.434E+02 0.170E+02 0.273E+02 -.460E+02 -.171E+02 -.293E+02 0.250E+01 0.907E-01 0.193E+01 -.977E-05 -.976E-04 0.663E-05
-.300E+02 0.282E+02 0.351E+02 0.313E+02 -.300E+02 -.375E+02 -.130E+01 0.167E+01 0.241E+01 0.615E-04 -.167E-03 0.807E-04
-.428E+02 0.286E+01 -.289E+02 0.448E+02 -.245E+01 0.313E+02 -.200E+01 -.398E+00 -.239E+01 0.391E-04 -.128E-03 -.167E-04
0.480E+02 -.300E+01 -.176E+02 -.511E+02 0.286E+01 0.179E+02 0.309E+01 0.187E+00 -.400E+00 -.281E-04 0.438E-04 0.167E-04
-.960E+01 -.144E+02 -.472E+02 0.111E+02 0.152E+02 0.500E+02 -.147E+01 -.814E+00 -.277E+01 -.389E-04 0.105E-03 -.229E-04
0.247E+02 -.302E+02 0.167E+02 -.276E+02 0.317E+02 -.170E+02 0.279E+01 -.132E+01 0.323E+00 0.292E-06 0.202E-03 0.525E-04
-.247E+02 -.205E+02 0.320E+02 0.263E+02 0.213E+02 -.343E+02 -.171E+01 -.770E+00 0.243E+01 0.370E-05 0.181E-03 0.127E-04
-.258E+02 -.262E+02 -.243E+02 0.271E+02 0.271E+02 0.269E+02 -.132E+01 -.959E+00 -.264E+01 -.525E-04 0.157E-03 -.263E-04
0.429E+02 -.243E+02 0.859E+02 -.458E+02 0.248E+02 -.942E+02 0.276E+01 -.506E+00 0.805E+01 0.289E-03 0.935E-04 0.843E-03
-----------------------------------------------------------------------------------------------
0.154E+02 0.296E+01 0.730E+01 0.497E-13 0.995E-13 -.284E-13 -.154E+02 -.295E+01 -.729E+01 0.114E-02 0.777E-03 0.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57554 2.63945 4.84233 0.138082 0.043557 -0.107810
5.42926 4.92826 3.71324 0.001336 -0.107132 0.009301
3.04323 3.61095 6.85748 0.073467 -0.262280 -0.090754
2.97818 6.26542 6.29221 0.200039 0.319497 0.043656
3.24596 2.40713 5.76100 -0.045244 0.183096 0.183236
5.88356 3.47274 4.31084 0.003489 -0.050721 -0.014515
2.51244 5.08795 7.33309 -0.124605 -0.154038 0.287792
5.65237 6.55819 3.69074 0.087220 0.061260 -0.045304
3.41758 1.13847 6.50389 -0.005154 -0.095361 0.049542
2.06868 2.36913 4.85474 -0.079282 -0.021584 -0.058376
6.49006 2.69384 3.20235 0.004179 -0.048920 0.013237
6.83532 3.66762 5.44285 -0.011642 0.013453 -0.001352
1.03183 5.00218 7.50679 0.013724 0.049343 -0.108911
3.18165 5.45217 8.60135 0.038674 -0.028313 0.069016
4.31168 7.18201 3.54479 -0.088726 0.100396 -0.001539
6.49559 6.93417 2.50879 -0.048567 -0.025806 0.118536
6.29905 7.01825 4.95628 0.009556 0.011711 -0.049041
2.64888 6.29725 5.38782 -0.166547 0.011843 -0.296712
-----------------------------------------------------------------------------------
total drift: -0.008885 0.016027 0.010121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4024675759 eV
energy without entropy= -90.4277693722 energy(sigma->0) = -90.41090151
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.004 4.222
2 1.234 2.978 0.005 4.217
3 1.234 2.980 0.004 4.219
4 1.244 2.958 0.011 4.212
5 0.671 0.961 0.314 1.945
6 0.669 0.959 0.311 1.939
7 0.675 0.969 0.310 1.953
8 0.687 0.978 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.78 1.16 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.231
User time (sec): 157.391
System time (sec): 0.840
Elapsed time (sec): 158.329
Maximum memory used (kb): 888528.
Average memory used (kb): N/A
Minor page faults: 174586
Major page faults: 0
Voluntary context switches: 2531