./iterations/neb0_image03_iter265_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 08:52:21
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 0.267 0.487- 6 1.64 5 1.64
2 0.540 0.494 0.369- 6 1.63 8 1.65
3 0.304 0.357 0.692- 5 1.64 7 1.65
4 0.304 0.624 0.632- 18 0.97 7 1.65
5 0.324 0.241 0.578- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.587 0.350 0.430- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.252 0.507 0.737- 14 1.48 13 1.50 3 1.65 4 1.65
8 0.565 0.656 0.365- 17 1.48 16 1.49 15 1.49 2 1.65
9 0.342 0.112 0.650- 5 1.49
10 0.205 0.238 0.488- 5 1.50
11 0.645 0.269 0.320- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.103 0.502 0.747- 7 1.50
14 0.317 0.541 0.866- 7 1.48
15 0.433 0.721 0.341- 8 1.49
16 0.658 0.689 0.254- 8 1.49
17 0.625 0.704 0.492- 8 1.48
18 0.264 0.629 0.543- 4 0.97
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)
0.457719380 0.266956340 0.486590060
0.540043230 0.493714170 0.369161080
0.303591920 0.356773350 0.691919440
0.304158840 0.623862050 0.632086350
0.324296150 0.240773050 0.578031210
0.587217560 0.349626420 0.429894360
0.252288320 0.506682680 0.736735010
0.565067410 0.656496220 0.364864820
0.341752470 0.111513650 0.649601970
0.205151010 0.238386010 0.487608480
0.645484550 0.268931600 0.319851110
0.682671100 0.371633560 0.541762060
0.103034770 0.502024060 0.747471670
0.317403500 0.541024410 0.865546490
0.433428060 0.721373960 0.340672940
0.657738760 0.689480420 0.253610430
0.624670380 0.704154510 0.492194970
0.264368710 0.629111580 0.543455160
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)
0.45771938 0.26695634 0.48659006
0.54004323 0.49371417 0.36916108
0.30359192 0.35677335 0.69191944
0.30415884 0.62386205 0.63208635
0.32429615 0.24077305 0.57803121
0.58721756 0.34962642 0.42989436
0.25228832 0.50668268 0.73673501
0.56506741 0.65649622 0.36486482
0.34175247 0.11151365 0.64960197
0.20515101 0.23838601 0.48760848
0.64548455 0.26893160 0.31985111
0.68267110 0.37163356 0.54176206
0.10303477 0.50202406 0.74747167
0.31740350 0.54102441 0.86554649
0.43342806 0.72137396 0.34067294
0.65773876 0.68948042 0.25361043
0.62467038 0.70415451 0.49219497
0.26436871 0.62911158 0.54345516
position of ions in cartesian coordinates (Angst):
4.57719380 2.66956340 4.86590060
5.40043230 4.93714170 3.69161080
3.03591920 3.56773350 6.91919440
3.04158840 6.23862050 6.32086350
3.24296150 2.40773050 5.78031210
5.87217560 3.49626420 4.29894360
2.52288320 5.06682680 7.36735010
5.65067410 6.56496220 3.64864820
3.41752470 1.11513650 6.49601970
2.05151010 2.38386010 4.87608480
6.45484550 2.68931600 3.19851110
6.82671100 3.71633560 5.41762060
1.03034770 5.02024060 7.47471670
3.17403500 5.41024410 8.65546490
4.33428060 7.21373960 3.40672940
6.57738760 6.89480420 2.53610430
6.24670380 7.04154510 4.92194970
2.64368710 6.29111580 5.43455160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
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) : 0.3634209E+03 (-0.1432558E+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 = 843.28672272
-Hartree energ DENC = -2637.46585698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80428590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00604134
eigenvalues EBANDS = -274.93514236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.42086861 eV
energy without entropy = 363.41482727 energy(sigma->0) = 363.41885483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3620010E+03 (-0.3506292E+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 = 843.28672272
-Hartree energ DENC = -2637.46585698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80428590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145057
eigenvalues EBANDS = -636.93157714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.41984306 eV
energy without entropy = 1.41839249 energy(sigma->0) = 1.41935954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9735904E+02 (-0.9704782E+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 = 843.28672272
-Hartree energ DENC = -2637.46585698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80428590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02115499
eigenvalues EBANDS = -734.31032346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.93919884 eV
energy without entropy = -95.96035383 energy(sigma->0) = -95.94625050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4391882E+01 (-0.4381764E+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 = 843.28672272
-Hartree energ DENC = -2637.46585698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80428590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02535214
eigenvalues EBANDS = -738.70640296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33108119 eV
energy without entropy = -100.35643333 energy(sigma->0) = -100.33953191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8666771E-01 (-0.8664135E-01)
number of electron 49.9999961 magnetization
augmentation part 2.6762621 magnetization
Broyden mixing:
rms(total) = 0.22292E+01 rms(broyden)= 0.22282E+01
rms(prec ) = 0.27418E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2637.46585698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80428590
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02504615
eigenvalues EBANDS = -738.79276468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41774890 eV
energy without entropy = -100.44279505 energy(sigma->0) = -100.42609762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8690826E+01 (-0.3136164E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1125581 magnetization
Broyden mixing:
rms(total) = 0.11740E+01 rms(broyden)= 0.11736E+01
rms(prec ) = 0.13085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2741.17011727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59256895
PAW double counting = 3112.51854546 -3050.94347324
entropy T*S EENTRO = 0.02549073
eigenvalues EBANDS = -631.67181125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72692271 eV
energy without entropy = -91.75241344 energy(sigma->0) = -91.73541962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8447669E+00 (-0.1800053E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0261566 magnetization
Broyden mixing:
rms(total) = 0.48508E+00 rms(broyden)= 0.48501E+00
rms(prec ) = 0.59296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1318 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2767.56045136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69625249
PAW double counting = 4746.48610151 -4685.02444687
entropy T*S EENTRO = 0.02494806
eigenvalues EBANDS = -606.42643359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88215583 eV
energy without entropy = -90.90710390 energy(sigma->0) = -90.89047185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3929240E+00 (-0.5604534E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0479466 magnetization
Broyden mixing:
rms(total) = 0.17010E+00 rms(broyden)= 0.17008E+00
rms(prec ) = 0.23244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2000 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2782.87902254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95615078
PAW double counting = 5466.52713804 -5405.07089597
entropy T*S EENTRO = 0.02418690
eigenvalues EBANDS = -591.96866294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48923182 eV
energy without entropy = -90.51341872 energy(sigma->0) = -90.49729412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9106801E-01 (-0.1369187E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0517467 magnetization
Broyden mixing:
rms(total) = 0.44139E-01 rms(broyden)= 0.44117E-01
rms(prec ) = 0.88444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.3593 1.1091 1.1091 1.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2799.00778912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99337466
PAW double counting = 5777.41662609 -5716.01476138
entropy T*S EENTRO = 0.02405480
eigenvalues EBANDS = -576.73154277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39816381 eV
energy without entropy = -90.42221861 energy(sigma->0) = -90.40618208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6189945E-02 (-0.4751525E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0410186 magnetization
Broyden mixing:
rms(total) = 0.33523E-01 rms(broyden)= 0.33507E-01
rms(prec ) = 0.57958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.1729 2.1729 0.8976 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2807.49608022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35413518
PAW double counting = 5811.87816849 -5750.49010535
entropy T*S EENTRO = 0.02380457
eigenvalues EBANDS = -568.58377044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39197387 eV
energy without entropy = -90.41577843 energy(sigma->0) = -90.39990872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3706068E-02 (-0.6750147E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0436383 magnetization
Broyden mixing:
rms(total) = 0.13108E-01 rms(broyden)= 0.13105E-01
rms(prec ) = 0.34738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
2.6497 2.1063 1.0498 1.0498 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2808.42595084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30640283
PAW double counting = 5763.55188864 -5702.13197418
entropy T*S EENTRO = 0.02374855
eigenvalues EBANDS = -567.64166885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39567994 eV
energy without entropy = -90.41942849 energy(sigma->0) = -90.40359612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3684137E-02 (-0.6510989E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0467443 magnetization
Broyden mixing:
rms(total) = 0.12497E-01 rms(broyden)= 0.12489E-01
rms(prec ) = 0.24012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
2.7181 2.7181 1.1714 1.1714 0.9826 1.0622 1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2811.21573019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38824688
PAW double counting = 5761.62725539 -5700.19445432
entropy T*S EENTRO = 0.02358709
eigenvalues EBANDS = -564.95014285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39936407 eV
energy without entropy = -90.42295116 energy(sigma->0) = -90.40722644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4012198E-02 (-0.1597846E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0459154 magnetization
Broyden mixing:
rms(total) = 0.85352E-02 rms(broyden)= 0.85335E-02
rms(prec ) = 0.15023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6663
3.5410 2.4904 2.1174 0.9282 1.0749 1.0749 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2812.42741925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38040417
PAW double counting = 5740.56396626 -5679.12463851
entropy T*S EENTRO = 0.02351985
eigenvalues EBANDS = -563.74108271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40337627 eV
energy without entropy = -90.42689612 energy(sigma->0) = -90.41121622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3138787E-02 (-0.1185810E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0444302 magnetization
Broyden mixing:
rms(total) = 0.57359E-02 rms(broyden)= 0.57340E-02
rms(prec ) = 0.90394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7335
4.3694 2.4972 2.4972 0.9943 0.9943 1.1615 1.1615 1.0585 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2813.82608078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42431097
PAW double counting = 5756.35402168 -5694.91625886
entropy T*S EENTRO = 0.02342431
eigenvalues EBANDS = -562.38780629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40651506 eV
energy without entropy = -90.42993937 energy(sigma->0) = -90.41432316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2357598E-02 (-0.4576042E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0441423 magnetization
Broyden mixing:
rms(total) = 0.32040E-02 rms(broyden)= 0.32028E-02
rms(prec ) = 0.52052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8408
5.5242 2.6433 2.4229 1.6315 1.0356 1.0356 1.0978 1.0978 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2814.25428199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43028976
PAW double counting = 5755.99273871 -5694.55660003
entropy T*S EENTRO = 0.02339934
eigenvalues EBANDS = -561.96629236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40887266 eV
energy without entropy = -90.43227200 energy(sigma->0) = -90.41667244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1251014E-02 (-0.3484362E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0454531 magnetization
Broyden mixing:
rms(total) = 0.26035E-02 rms(broyden)= 0.26016E-02
rms(prec ) = 0.37958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
5.7921 2.8980 2.5741 1.0438 1.0438 1.4730 1.4730 1.1581 1.1581 0.9239
0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2814.10424987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41259596
PAW double counting = 5750.61173043 -5689.17252645
entropy T*S EENTRO = 0.02340490
eigenvalues EBANDS = -562.10295256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41012367 eV
energy without entropy = -90.43352857 energy(sigma->0) = -90.41792530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.8090667E-03 (-0.1552118E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0449918 magnetization
Broyden mixing:
rms(total) = 0.10868E-02 rms(broyden)= 0.10855E-02
rms(prec ) = 0.15945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
6.4042 3.0128 2.3350 2.3350 1.0443 1.0443 1.3868 1.1349 1.1349 1.1236
0.9439 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2814.19582758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41480549
PAW double counting = 5753.95781452 -5692.52011721
entropy T*S EENTRO = 0.02339950
eigenvalues EBANDS = -562.01288137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41093274 eV
energy without entropy = -90.43433223 energy(sigma->0) = -90.41873257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2484368E-03 (-0.4599462E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0448801 magnetization
Broyden mixing:
rms(total) = 0.10865E-02 rms(broyden)= 0.10862E-02
rms(prec ) = 0.14504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.0100 3.6906 2.5571 2.1581 1.0505 1.0505 1.4585 1.1338 1.1338 1.0832
1.0832 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2814.14848703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41168327
PAW double counting = 5753.59936464 -5692.16145621
entropy T*S EENTRO = 0.02337798
eigenvalues EBANDS = -562.05753774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41118117 eV
energy without entropy = -90.43455916 energy(sigma->0) = -90.41897383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1010728E-03 (-0.1220298E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0449636 magnetization
Broyden mixing:
rms(total) = 0.47861E-03 rms(broyden)= 0.47843E-03
rms(prec ) = 0.67963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.1811 3.8792 2.5188 2.2929 1.3539 1.3539 1.0550 1.0550 1.4164 1.1183
1.1183 1.0039 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2814.13883137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41128903
PAW double counting = 5753.69386670 -5692.25565768
entropy T*S EENTRO = 0.02337462
eigenvalues EBANDS = -562.06719745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41128225 eV
energy without entropy = -90.43465686 energy(sigma->0) = -90.41907378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.7243079E-04 (-0.2025352E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0451323 magnetization
Broyden mixing:
rms(total) = 0.53321E-03 rms(broyden)= 0.53253E-03
rms(prec ) = 0.69612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0204
7.4971 4.6863 2.8200 2.5126 1.8778 1.2563 1.2563 1.0778 1.0778 1.1159
1.1159 1.2152 0.9781 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2814.11659246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41024198
PAW double counting = 5753.12275044 -5691.68428051
entropy T*S EENTRO = 0.02337896
eigenvalues EBANDS = -562.08872701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41135468 eV
energy without entropy = -90.43473364 energy(sigma->0) = -90.41914766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3750866E-04 (-0.5982947E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0450655 magnetization
Broyden mixing:
rms(total) = 0.21033E-03 rms(broyden)= 0.21023E-03
rms(prec ) = 0.26915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
7.6687 4.7298 2.8097 2.4468 1.9397 1.1194 1.1194 1.4196 1.0608 1.0608
1.1087 1.1087 0.8957 0.8957 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2814.12634301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41099939
PAW double counting = 5753.58087794 -5692.14272716
entropy T*S EENTRO = 0.02338018
eigenvalues EBANDS = -562.07945343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41139218 eV
energy without entropy = -90.43477236 energy(sigma->0) = -90.41918558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3906575E-05 (-0.2153992E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0450655 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.28672272
-Hartree energ DENC = -2814.12733318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41107295
PAW double counting = 5753.57589938 -5692.13775742
entropy T*S EENTRO = 0.02337966
eigenvalues EBANDS = -562.07853139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41139609 eV
energy without entropy = -90.43477575 energy(sigma->0) = -90.41918931
--------------------------------------------------------------------------------------------------------
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 -79.6795 2 -79.6488 3 -79.6138 4 -79.6678 5 -93.1106
6 -93.0641 7 -92.9699 8 -92.7072 9 -39.6197 10 -39.6538
11 -39.5986 12 -39.6352 13 -39.5407 14 -39.5807 15 -39.7668
16 -39.6643 17 -39.6717 18 -43.9768
E-fermi : -5.7697 XC(G=0): -2.6704 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2022 2.00000
2 -23.9961 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.028 -0.017 0.002 0.035 0.021 -0.003
-16.763 20.569 0.036 0.022 -0.003 -0.045 -0.027 0.003
-0.028 0.036 -10.244 0.024 -0.048 12.653 -0.033 0.064
-0.017 0.022 0.024 -10.255 0.067 -0.033 12.668 -0.089
0.002 -0.003 -0.048 0.067 -10.335 0.064 -0.089 12.775
0.035 -0.045 12.653 -0.033 0.064 -15.547 0.044 -0.086
0.021 -0.027 -0.033 12.668 -0.089 0.044 -15.567 0.120
-0.003 0.003 0.064 -0.089 12.775 -0.086 0.120 -15.712
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.097 0.057 -0.007 0.039 0.023 -0.003
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-0.003 -0.001 0.066 -0.092 0.404 0.019 -0.026 0.075
------------------------ 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 -69.94785 875.82956 37.40290 48.23066 -108.84323 -597.41113
Hartree 701.63042 1337.45615 775.04103 18.04322 -57.18633 -444.13132
E(xc) -204.38519 -203.65341 -204.19354 0.09497 -0.13261 -0.22452
Local -1221.39162 -2774.86681 -1386.93300 -62.79703 159.55052 1036.78725
n-local 16.18826 15.95636 17.19997 0.03506 -0.26868 0.30341
augment 7.93844 7.06892 6.82291 -0.14403 0.30907 -0.08455
Kinetic 759.13369 732.34126 744.13065 -3.62687 6.43197 4.84980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3007973 -2.3349056 -2.9960282 -0.1640157 -0.1392814 0.0889599
in kB -5.2884626 -3.7409329 -4.8001685 -0.2627823 -0.2231536 0.1425295
external PRESSURE = -4.6098547 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.152E+03 0.568E+02 0.326E+02 -.164E+03 -.638E+02 -.915E+00 0.114E+02 0.697E+01 -.901E-05 -.540E-03 -.616E-04
-.214E+02 -.432E+02 0.126E+03 0.704E+01 0.398E+02 -.138E+03 0.143E+02 0.347E+01 0.115E+02 0.181E-04 0.105E-03 0.407E-04
0.448E+02 0.775E+02 -.145E+03 -.388E+02 -.836E+02 0.159E+03 -.602E+01 0.615E+01 -.141E+02 -.288E-03 -.349E-03 0.210E-03
0.477E+01 -.182E+03 -.214E+02 0.222E+02 0.203E+03 0.380E+02 -.270E+02 -.210E+02 -.168E+02 0.128E-03 0.801E-03 -.757E-04
0.939E+02 0.145E+03 0.485E+01 -.963E+02 -.147E+03 -.485E+01 0.238E+01 0.268E+01 0.427E-01 -.312E-03 0.268E-04 0.427E-03
-.156E+03 0.678E+02 0.273E+02 0.159E+03 -.685E+02 -.272E+02 -.383E+01 0.583E+00 0.913E-02 0.220E-03 -.687E-04 -.876E-04
0.954E+02 -.444E+02 -.137E+03 -.970E+02 0.459E+02 0.139E+03 0.161E+01 -.156E+01 -.214E+01 -.154E-05 -.296E-03 -.866E-04
-.461E+02 -.142E+03 0.421E+02 0.471E+02 0.146E+03 -.421E+02 -.102E+01 -.328E+01 -.802E-01 -.117E-03 0.163E-03 -.183E-04
0.288E+01 0.452E+02 -.219E+02 -.250E+01 -.480E+02 0.234E+02 -.379E+00 0.277E+01 -.155E+01 -.735E-04 -.118E-03 0.249E-04
0.433E+02 0.166E+02 0.271E+02 -.457E+02 -.166E+02 -.290E+02 0.247E+01 0.663E-01 0.188E+01 -.104E-03 -.451E-04 -.562E-05
-.295E+02 0.289E+02 0.351E+02 0.308E+02 -.307E+02 -.374E+02 -.124E+01 0.175E+01 0.239E+01 0.861E-04 -.121E-03 -.208E-04
-.433E+02 0.211E+01 -.286E+02 0.454E+02 -.164E+01 0.311E+02 -.202E+01 -.459E+00 -.239E+01 0.100E-03 -.351E-04 0.236E-04
0.483E+02 -.413E+01 -.158E+02 -.513E+02 0.408E+01 0.160E+02 0.309E+01 0.106E+00 -.249E+00 -.902E-04 -.114E-04 0.169E-04
-.881E+01 -.140E+02 -.469E+02 0.102E+02 0.147E+02 0.496E+02 -.143E+01 -.753E+00 -.279E+01 -.514E-05 0.445E-04 0.755E-04
0.248E+02 -.300E+02 0.180E+02 -.276E+02 0.315E+02 -.185E+02 0.274E+01 -.137E+01 0.526E+00 -.797E-04 0.126E-03 0.112E-04
-.271E+02 -.199E+02 0.311E+02 0.291E+02 0.206E+02 -.335E+02 -.196E+01 -.700E+00 0.235E+01 0.380E-04 0.953E-04 -.577E-04
-.250E+02 -.268E+02 -.243E+02 0.263E+02 0.279E+02 0.272E+02 -.125E+01 -.102E+01 -.271E+01 -.118E-04 0.956E-04 0.275E-04
0.477E+02 -.260E+02 0.823E+02 -.509E+02 0.267E+02 -.897E+02 0.320E+01 -.656E+00 0.754E+01 -.222E-04 0.843E-04 -.224E-04
-----------------------------------------------------------------------------------------------
0.173E+02 0.178E+01 0.963E+01 0.568E-13 0.178E-13 -.142E-13 -.173E+02 -.178E+01 -.963E+01 -.524E-03 -.426E-04 0.421E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57719 2.66956 4.86590 -0.100642 -0.020384 0.025173
5.40043 4.93714 3.69161 -0.036530 0.057653 -0.059509
3.03592 3.56773 6.91919 0.014049 0.014456 -0.023872
3.04159 6.23862 6.32086 -0.084776 0.033953 -0.153513
3.24296 2.40773 5.78031 -0.000374 -0.026603 0.043738
5.87218 3.49626 4.29894 -0.069069 -0.165171 0.044279
2.52288 5.06683 7.36735 0.000552 -0.066899 0.055358
5.65067 6.56496 3.64865 -0.019876 -0.032947 -0.008022
3.41752 1.11514 6.49602 -0.003981 0.013032 -0.042743
2.05151 2.38386 4.87608 0.073935 0.004103 0.015705
6.45485 2.68932 3.19851 0.045401 -0.022584 -0.002844
6.82671 3.71634 5.41762 0.080077 0.010594 0.035448
1.03035 5.02024 7.47472 0.094692 0.051379 -0.060885
3.17403 5.41024 8.65546 -0.025741 -0.015893 -0.007231
4.33428 7.21374 3.40673 -0.061153 0.065284 0.011927
6.57739 6.89480 2.53610 0.055915 0.035958 -0.125426
6.24670 7.04155 4.92195 0.017692 0.049758 0.125427
2.64369 6.29112 5.43455 0.019827 0.014312 0.126989
-----------------------------------------------------------------------------------
total drift: 0.000042 0.005838 -0.001231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4113960914 eV
energy without entropy= -90.4347757467 energy(sigma->0) = -90.41918931
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.220
2 1.234 2.978 0.005 4.217
3 1.235 2.977 0.005 4.216
4 1.246 2.943 0.010 4.199
5 0.669 0.954 0.310 1.934
6 0.670 0.963 0.314 1.947
7 0.674 0.958 0.299 1.931
8 0.689 0.984 0.205 1.878
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.768
User time (sec): 155.916
System time (sec): 0.852
Elapsed time (sec): 156.993
Maximum memory used (kb): 889076.
Average memory used (kb): N/A
Minor page faults: 166747
Major page faults: 0
Voluntary context switches: 3871