./iterations/neb0_image02_iter257_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 08:30:00
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 0.265 0.489- 6 1.63 5 1.64
2 0.533 0.492 0.366- 6 1.64 8 1.65
3 0.311 0.356 0.700- 7 1.64 5 1.64
4 0.258 0.609 0.607- 18 0.97 7 1.65
5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.244 0.502 0.732- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.206 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.48
12 0.682 0.377 0.536- 6 1.49
13 0.097 0.486 0.749- 7 1.48
14 0.311 0.554 0.854- 7 1.49
15 0.436 0.721 0.311- 8 1.49
16 0.673 0.682 0.262- 8 1.49
17 0.601 0.708 0.491- 8 1.50
18 0.341 0.658 0.595- 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)
0.457904280 0.265388070 0.489484460
0.532505720 0.492418810 0.365800940
0.311420450 0.356286340 0.699611870
0.257855950 0.608928940 0.606928020
0.326559550 0.240223560 0.584145720
0.583791320 0.349140800 0.428015980
0.243630360 0.502406920 0.732405170
0.561790890 0.654165260 0.356899900
0.344915330 0.110361030 0.653662270
0.205769090 0.239253710 0.497755690
0.641852460 0.268341190 0.317972140
0.682163770 0.376929700 0.536335210
0.097498380 0.486365080 0.748817150
0.311190040 0.554053700 0.854415410
0.436358040 0.720774380 0.311092780
0.673202430 0.681569290 0.261815670
0.601118450 0.707905500 0.491060740
0.340559830 0.658005860 0.594838780
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)
0.45790428 0.26538807 0.48948446
0.53250572 0.49241881 0.36580094
0.31142045 0.35628634 0.69961187
0.25785595 0.60892894 0.60692802
0.32655955 0.24022356 0.58414572
0.58379132 0.34914080 0.42801598
0.24363036 0.50240692 0.73240517
0.56179089 0.65416526 0.35689990
0.34491533 0.11036103 0.65366227
0.20576909 0.23925371 0.49775569
0.64185246 0.26834119 0.31797214
0.68216377 0.37692970 0.53633521
0.09749838 0.48636508 0.74881715
0.31119004 0.55405370 0.85441541
0.43635804 0.72077438 0.31109278
0.67320243 0.68156929 0.26181567
0.60111845 0.70790550 0.49106074
0.34055983 0.65800586 0.59483878
position of ions in cartesian coordinates (Angst):
4.57904280 2.65388070 4.89484460
5.32505720 4.92418810 3.65800940
3.11420450 3.56286340 6.99611870
2.57855950 6.08928940 6.06928020
3.26559550 2.40223560 5.84145720
5.83791320 3.49140800 4.28015980
2.43630360 5.02406920 7.32405170
5.61790890 6.54165260 3.56899900
3.44915330 1.10361030 6.53662270
2.05769090 2.39253710 4.97755690
6.41852460 2.68341190 3.17972140
6.82163770 3.76929700 5.36335210
0.97498380 4.86365080 7.48817150
3.11190040 5.54053700 8.54415410
4.36358040 7.20774380 3.11092780
6.73202430 6.81569290 2.61815670
6.01118450 7.07905500 4.91060740
3.40559830 6.58005860 5.94838780
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664379E+03 (-0.1430001E+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 = 837.65828631
-Hartree energ DENC = -2631.65840408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83832584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00496095
eigenvalues EBANDS = -272.12021245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.43785268 eV
energy without entropy = 366.44281362 energy(sigma->0) = 366.43950632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3661709E+03 (-0.3554850E+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 = 837.65828631
-Hartree energ DENC = -2631.65840408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83832584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00292358
eigenvalues EBANDS = -638.29898816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.26696149 eV
energy without entropy = 0.26403791 energy(sigma->0) = 0.26598696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9592576E+02 (-0.9559613E+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 = 837.65828631
-Hartree energ DENC = -2631.65840408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83832584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02243364
eigenvalues EBANDS = -734.24426103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65880132 eV
energy without entropy = -95.68123496 energy(sigma->0) = -95.66627920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4611272E+01 (-0.4601095E+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 = 837.65828631
-Hartree energ DENC = -2631.65840408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83832584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02826283
eigenvalues EBANDS = -738.86136254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27007363 eV
energy without entropy = -100.29833647 energy(sigma->0) = -100.27949458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9185320E-01 (-0.9182134E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6717899 magnetization
Broyden mixing:
rms(total) = 0.22262E+01 rms(broyden)= 0.22252E+01
rms(prec ) = 0.27378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2631.65840408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83832584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02794700
eigenvalues EBANDS = -738.95289990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36192683 eV
energy without entropy = -100.38987383 energy(sigma->0) = -100.37124250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8679945E+01 (-0.3092034E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1097352 magnetization
Broyden mixing:
rms(total) = 0.11743E+01 rms(broyden)= 0.11739E+01
rms(prec ) = 0.13074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2734.92267775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62804610
PAW double counting = 3110.76322775 -3049.18236910
entropy T*S EENTRO = 0.02467010
eigenvalues EBANDS = -632.28631670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68198210 eV
energy without entropy = -91.70665219 energy(sigma->0) = -91.69020546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8280115E+00 (-0.1821268E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0215646 magnetization
Broyden mixing:
rms(total) = 0.48496E+00 rms(broyden)= 0.48489E+00
rms(prec ) = 0.59087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1422 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2761.32745702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73990093
PAW double counting = 4752.75798228 -4691.29022526
entropy T*S EENTRO = 0.02265729
eigenvalues EBANDS = -607.05026631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85397057 eV
energy without entropy = -90.87662786 energy(sigma->0) = -90.86152300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3808398E+00 (-0.5576493E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0449007 magnetization
Broyden mixing:
rms(total) = 0.16896E+00 rms(broyden)= 0.16894E+00
rms(prec ) = 0.22885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1980 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2776.13230812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97609086
PAW double counting = 5467.40007777 -5405.93309514
entropy T*S EENTRO = 0.02219395
eigenvalues EBANDS = -593.09952764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47313081 eV
energy without entropy = -90.49532476 energy(sigma->0) = -90.48052879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8403072E-01 (-0.1337840E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0483910 magnetization
Broyden mixing:
rms(total) = 0.42666E-01 rms(broyden)= 0.42643E-01
rms(prec ) = 0.83874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
2.4123 1.1077 1.1077 1.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2791.99944772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00969652
PAW double counting = 5778.07201083 -5716.66047752
entropy T*S EENTRO = 0.02203988
eigenvalues EBANDS = -578.12635957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38910009 eV
energy without entropy = -90.41113997 energy(sigma->0) = -90.39644671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4333995E-02 (-0.4828031E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0376985 magnetization
Broyden mixing:
rms(total) = 0.32882E-01 rms(broyden)= 0.32867E-01
rms(prec ) = 0.54335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.2439 2.2439 0.9212 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2800.73696127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38793522
PAW double counting = 5820.34033673 -5758.94409296
entropy T*S EENTRO = 0.02176419
eigenvalues EBANDS = -569.74718551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38476609 eV
energy without entropy = -90.40653028 energy(sigma->0) = -90.39202082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3946005E-02 (-0.8025262E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0412214 magnetization
Broyden mixing:
rms(total) = 0.11398E-01 rms(broyden)= 0.11395E-01
rms(prec ) = 0.30564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
2.6364 2.1017 1.0597 1.0597 1.1843 1.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2801.13882018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30650289
PAW double counting = 5761.71847139 -5700.28683988
entropy T*S EENTRO = 0.02165927
eigenvalues EBANDS = -569.30312308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38871210 eV
energy without entropy = -90.41037136 energy(sigma->0) = -90.39593185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2874868E-02 (-0.6003033E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0443554 magnetization
Broyden mixing:
rms(total) = 0.13091E-01 rms(broyden)= 0.13085E-01
rms(prec ) = 0.23555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.6494 2.6494 1.1547 1.1547 0.9836 1.0142 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2803.57323079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38332385
PAW double counting = 5763.94577108 -5702.50432100
entropy T*S EENTRO = 0.02141266
eigenvalues EBANDS = -566.95798028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39158697 eV
energy without entropy = -90.41299963 energy(sigma->0) = -90.39872452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2711762E-02 (-0.1761788E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0424086 magnetization
Broyden mixing:
rms(total) = 0.81884E-02 rms(broyden)= 0.81863E-02
rms(prec ) = 0.14946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
3.3417 2.4791 2.0874 0.9375 1.0827 1.0827 1.0449 1.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2804.67147653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38438793
PAW double counting = 5749.03703928 -5687.59258540
entropy T*S EENTRO = 0.02138521
eigenvalues EBANDS = -565.86648672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39429873 eV
energy without entropy = -90.41568394 energy(sigma->0) = -90.40142713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3061278E-02 (-0.1240167E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0411440 magnetization
Broyden mixing:
rms(total) = 0.68078E-02 rms(broyden)= 0.68057E-02
rms(prec ) = 0.99882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
4.2175 2.4509 2.4509 1.1726 1.1726 1.0712 0.8989 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.15654806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42792376
PAW double counting = 5761.42866721 -5699.98414738
entropy T*S EENTRO = 0.02128210
eigenvalues EBANDS = -564.42797514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39736001 eV
energy without entropy = -90.41864210 energy(sigma->0) = -90.40445404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1863980E-02 (-0.3162511E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0404939 magnetization
Broyden mixing:
rms(total) = 0.47917E-02 rms(broyden)= 0.47910E-02
rms(prec ) = 0.69434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8084
5.2876 2.6890 2.3635 1.5673 1.0514 1.0514 1.0966 1.0966 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.64015516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43759343
PAW double counting = 5761.14813539 -5699.70550347
entropy T*S EENTRO = 0.02120931
eigenvalues EBANDS = -563.95394100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39922399 eV
energy without entropy = -90.42043330 energy(sigma->0) = -90.40629376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1375637E-02 (-0.8697604E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0426218 magnetization
Broyden mixing:
rms(total) = 0.37787E-02 rms(broyden)= 0.37737E-02
rms(prec ) = 0.51509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8417
5.9149 2.7908 2.5568 1.7741 1.0344 1.0344 1.1444 1.1444 0.9705 0.9705
0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.48911462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41783811
PAW double counting = 5754.04510873 -5692.59829504
entropy T*S EENTRO = 0.02120657
eigenvalues EBANDS = -564.09078088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40059962 eV
energy without entropy = -90.42180619 energy(sigma->0) = -90.40766848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5846407E-03 (-0.1588275E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0421690 magnetization
Broyden mixing:
rms(total) = 0.20099E-02 rms(broyden)= 0.20095E-02
rms(prec ) = 0.25512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
6.0731 2.8517 2.3795 1.9186 1.0455 1.0455 1.1486 1.1486 1.0183 1.0183
0.9246 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.57676922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42025853
PAW double counting = 5757.02308824 -5695.57802178
entropy T*S EENTRO = 0.02124007
eigenvalues EBANDS = -564.00441763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40118427 eV
energy without entropy = -90.42242434 energy(sigma->0) = -90.40826429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1808398E-03 (-0.4209648E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0420467 magnetization
Broyden mixing:
rms(total) = 0.84088E-03 rms(broyden)= 0.84018E-03
rms(prec ) = 0.13001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9200
6.9816 3.3753 2.5817 2.3045 1.4466 1.0627 1.0627 1.1319 1.1319 1.0617
1.0617 0.8787 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.55030808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41829385
PAW double counting = 5757.36795751 -5695.92273689
entropy T*S EENTRO = 0.02121816
eigenvalues EBANDS = -564.02922717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40136511 eV
energy without entropy = -90.42258327 energy(sigma->0) = -90.40843783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.2647784E-03 (-0.3595391E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0418730 magnetization
Broyden mixing:
rms(total) = 0.36991E-03 rms(broyden)= 0.36918E-03
rms(prec ) = 0.56073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
7.2016 3.9460 2.5995 2.2241 1.5965 1.0577 1.0577 1.0900 1.0900 1.1126
1.1126 0.9486 0.8916 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.55138515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41821750
PAW double counting = 5759.42896229 -5697.98391041
entropy T*S EENTRO = 0.02119803
eigenvalues EBANDS = -564.02814966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40162988 eV
energy without entropy = -90.42282791 energy(sigma->0) = -90.40869589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3247656E-04 (-0.2595380E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0418403 magnetization
Broyden mixing:
rms(total) = 0.35377E-03 rms(broyden)= 0.35372E-03
rms(prec ) = 0.48935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.4317 4.0692 2.4985 2.4985 1.6177 1.0752 1.0752 1.2615 1.2615 1.2394
1.2394 0.9877 0.9877 0.9007 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.55260093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41828885
PAW double counting = 5759.33091670 -5697.88587462
entropy T*S EENTRO = 0.02120926
eigenvalues EBANDS = -564.02703913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40166236 eV
energy without entropy = -90.42287162 energy(sigma->0) = -90.40873212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.5325337E-04 (-0.9007978E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0418446 magnetization
Broyden mixing:
rms(total) = 0.30648E-03 rms(broyden)= 0.30628E-03
rms(prec ) = 0.40064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9580
7.7527 4.5099 2.7071 2.7071 2.0012 1.4992 1.0693 1.0693 1.0954 1.0954
1.1323 1.1323 0.9271 0.9154 0.9154 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.54009746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41794276
PAW double counting = 5758.42775110 -5696.98256963
entropy T*S EENTRO = 0.02122491
eigenvalues EBANDS = -564.03940480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40171561 eV
energy without entropy = -90.42294053 energy(sigma->0) = -90.40879058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8343594E-05 (-0.2023190E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0418446 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.65828631
-Hartree energ DENC = -2806.54080464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41811947
PAW double counting = 5758.43613190 -5696.99091775
entropy T*S EENTRO = 0.02121547
eigenvalues EBANDS = -564.03890592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40172396 eV
energy without entropy = -90.42293942 energy(sigma->0) = -90.40879578
--------------------------------------------------------------------------------------------------------
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 -79.7504 2 -79.7058 3 -79.6289 4 -79.6292 5 -93.1163
6 -93.1376 7 -92.9215 8 -92.8491 9 -39.6716 10 -39.6681
11 -39.6724 12 -39.6784 13 -39.5624 14 -39.5998 15 -39.8103
16 -39.7951 17 -39.8493 18 -43.9837
E-fermi : -5.8299 XC(G=0): -2.6729 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2211 2.00000
2 -24.0279 2.00000
3 -23.6804 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.692 -16.777 -0.029 -0.016 0.002 0.037 0.020 -0.002
-16.777 20.588 0.037 0.020 -0.002 -0.047 -0.025 0.003
-0.029 0.037 -10.258 0.026 -0.048 12.673 -0.035 0.064
-0.016 0.020 0.026 -10.274 0.070 -0.035 12.693 -0.093
0.002 -0.002 -0.048 0.070 -10.345 0.064 -0.093 12.789
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0.020 -0.025 -0.035 12.693 -0.093 0.047 -15.603 0.125
-0.002 0.003 0.064 -0.093 12.789 -0.085 0.125 -15.731
total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.065 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 0.06264 839.92419 -2.33062 11.24469 -166.32004 -604.28728
Hartree 740.61667 1293.32824 772.59038 -25.97976 -96.37580 -427.22838
E(xc) -204.22973 -203.63159 -204.41502 0.17931 -0.19079 -0.34046
Local -1317.02824 -2690.78651 -1362.36165 26.83982 253.98157 1015.97821
n-local 17.06433 16.67274 16.27845 0.30044 -0.15962 -0.28838
augment 7.00136 6.67068 8.03031 -0.71696 0.41662 0.61403
Kinetic 746.22251 727.77270 761.85658 -11.88574 8.53459 15.37902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7573976 -2.5164813 -2.8185149 -0.0181942 -0.1134742 -0.1732336
in kB -4.4178400 -4.0318493 -4.5157607 -0.0291504 -0.1818058 -0.2775509
external PRESSURE = -4.3218167 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.154E+03 0.536E+02 0.360E+02 -.166E+03 -.601E+02 -.744E+00 0.120E+02 0.652E+01 0.626E-04 -.122E-03 0.499E-03
-.131E+02 -.422E+02 0.124E+03 -.275E+01 0.380E+02 -.135E+03 0.159E+02 0.420E+01 0.108E+02 -.507E-04 -.141E-04 -.247E-03
0.164E+02 0.729E+02 -.161E+03 -.624E+01 -.786E+02 0.178E+03 -.101E+02 0.559E+01 -.164E+02 0.161E-03 -.584E-03 0.831E-03
0.108E+03 -.150E+03 0.512E+02 -.140E+03 0.150E+03 -.706E+02 0.325E+02 -.633E+00 0.194E+02 -.306E-03 0.612E-03 0.747E-04
0.914E+02 0.145E+03 0.782E-01 -.943E+02 -.148E+03 -.245E+00 0.286E+01 0.273E+01 0.243E+00 -.887E-03 0.234E-03 0.155E-02
-.155E+03 0.636E+02 0.305E+02 0.159E+03 -.644E+02 -.305E+02 -.386E+01 0.930E+00 -.123E+00 0.675E-03 0.902E-03 -.403E-03
0.850E+02 -.481E+02 -.141E+03 -.867E+02 0.498E+02 0.143E+03 0.170E+01 -.164E+01 -.211E+01 0.363E-03 -.549E-03 -.294E-03
-.472E+02 -.142E+03 0.444E+02 0.478E+02 0.145E+03 -.446E+02 -.669E+00 -.296E+01 0.163E+00 -.185E-03 -.388E-03 0.119E-03
0.232E+01 0.457E+02 -.218E+02 -.191E+01 -.486E+02 0.234E+02 -.391E+00 0.280E+01 -.151E+01 -.801E-04 -.836E-04 0.135E-03
0.440E+02 0.174E+02 0.261E+02 -.466E+02 -.174E+02 -.280E+02 0.259E+01 0.242E-01 0.186E+01 -.106E-03 -.399E-04 0.117E-03
-.293E+02 0.289E+02 0.351E+02 0.305E+02 -.306E+02 -.375E+02 -.125E+01 0.175E+01 0.239E+01 0.658E-04 -.562E-04 -.650E-04
-.437E+02 0.321E+00 -.275E+02 0.458E+02 0.238E+00 0.298E+02 -.208E+01 -.577E+00 -.229E+01 0.890E-04 0.131E-04 0.721E-04
0.487E+02 -.228E+00 -.184E+02 -.520E+02 -.139E+00 0.188E+02 0.320E+01 0.331E+00 -.347E+00 -.553E-04 -.394E-04 0.720E-05
-.973E+01 -.196E+02 -.447E+02 0.112E+02 0.207E+02 0.473E+02 -.143E+01 -.109E+01 -.261E+01 0.398E-04 0.155E-04 0.301E-04
0.235E+02 -.292E+02 0.214E+02 -.261E+02 0.306E+02 -.224E+02 0.263E+01 -.138E+01 0.973E+00 -.432E-05 0.547E-04 0.226E-04
-.310E+02 -.186E+02 0.275E+02 0.333E+02 0.192E+02 -.295E+02 -.234E+01 -.577E+00 0.199E+01 -.104E-05 0.487E-04 -.270E-04
-.204E+02 -.281E+02 -.251E+02 0.212E+02 0.292E+02 0.278E+02 -.852E+00 -.111E+01 -.270E+01 -.415E-04 0.535E-04 0.586E-04
-.653E+02 -.659E+02 0.871E+01 0.724E+02 0.703E+02 -.992E+01 -.699E+01 -.435E+01 0.123E+01 -.227E-03 -.512E-04 0.720E-04
-----------------------------------------------------------------------------------------------
-.308E+02 -.160E+02 -.175E+02 0.426E-13 0.568E-13 -.711E-14 0.308E+02 0.160E+02 0.175E+02 -.487E-03 0.571E-05 0.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57904 2.65388 4.89484 -0.076977 -0.046168 0.028454
5.32506 4.92419 3.65801 0.017940 -0.088765 0.031465
3.11420 3.56286 6.99612 0.115982 -0.129388 -0.083787
2.57856 6.08929 6.06928 -0.002491 0.068893 -0.056718
3.26560 2.40224 5.84146 0.032836 0.038597 0.077840
5.83791 3.49141 4.28016 0.009743 0.090282 -0.053598
2.43630 5.02407 7.32405 -0.056720 0.117947 0.013839
5.61791 6.54165 3.56900 -0.011624 0.052910 -0.048383
3.44915 1.10361 6.53662 0.020188 -0.030206 0.015340
2.05769 2.39254 4.97756 -0.055965 0.002423 -0.067297
6.41852 2.68341 3.17972 0.020548 -0.029491 -0.003836
6.82164 3.76930 5.36335 0.038782 -0.018948 0.030423
0.97498 4.86365 7.48817 -0.097024 -0.035808 0.050821
3.11190 5.54054 8.54415 0.017044 -0.010372 0.030736
4.36358 7.20774 3.11093 0.049347 0.004096 0.016581
6.73202 6.81569 2.61816 -0.005176 0.022335 -0.041051
6.01118 7.07906 4.91061 -0.060270 -0.015367 0.032386
3.40560 6.58006 5.94839 0.043837 0.007033 0.026783
-----------------------------------------------------------------------------------
total drift: 0.011772 0.001743 0.005164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4017239570 eV
energy without entropy= -90.4229394243 energy(sigma->0) = -90.40879578
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.222
2 1.235 2.973 0.005 4.212
3 1.237 2.972 0.005 4.214
4 1.245 2.947 0.010 4.202
5 0.671 0.958 0.308 1.937
6 0.670 0.960 0.311 1.942
7 0.676 0.966 0.302 1.945
8 0.687 0.980 0.204 1.872
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 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.982
User time (sec): 157.678
System time (sec): 1.304
Elapsed time (sec): 159.195
Maximum memory used (kb): 892392.
Average memory used (kb): N/A
Minor page faults: 172345
Major page faults: 0
Voluntary context switches: 3375