./iterations/neb0_image09_iter100_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 01:08:33
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 0.472 0.214 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.64
3 0.328 0.354 0.676- 7 1.65 5 1.65
4 0.369 0.584 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.102 0.680- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.880 0.414- 18 0.76
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 15 0.76
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)
0.472052810 0.213787600 0.494718200
0.561194880 0.452176190 0.400975350
0.327903050 0.353938790 0.676149000
0.368841250 0.583846480 0.539364600
0.335509350 0.216161110 0.586034210
0.603157840 0.299460350 0.444883050
0.296732560 0.515345430 0.669955830
0.507159270 0.599155110 0.450758400
0.339463780 0.101655910 0.680320460
0.218199890 0.209887890 0.494500170
0.659073120 0.232353460 0.325024410
0.701982130 0.306132420 0.556388620
0.150269680 0.538139390 0.656523090
0.351423010 0.575462560 0.794627500
0.323235160 0.880466340 0.414120120
0.476439520 0.678766500 0.329736880
0.611720420 0.663689740 0.534993200
0.305728450 0.852092710 0.481984900
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)
0.47205281 0.21378760 0.49471820
0.56119488 0.45217619 0.40097535
0.32790305 0.35393879 0.67614900
0.36884125 0.58384648 0.53936460
0.33550935 0.21616111 0.58603421
0.60315784 0.29946035 0.44488305
0.29673256 0.51534543 0.66995583
0.50715927 0.59915511 0.45075840
0.33946378 0.10165591 0.68032046
0.21819989 0.20988789 0.49450017
0.65907312 0.23235346 0.32502441
0.70198213 0.30613242 0.55638862
0.15026968 0.53813939 0.65652309
0.35142301 0.57546256 0.79462750
0.32323516 0.88046634 0.41412012
0.47643952 0.67876650 0.32973688
0.61172042 0.66368974 0.53499320
0.30572845 0.85209271 0.48198490
position of ions in cartesian coordinates (Angst):
4.72052810 2.13787600 4.94718200
5.61194880 4.52176190 4.00975350
3.27903050 3.53938790 6.76149000
3.68841250 5.83846480 5.39364600
3.35509350 2.16161110 5.86034210
6.03157840 2.99460350 4.44883050
2.96732560 5.15345430 6.69955830
5.07159270 5.99155110 4.50758400
3.39463780 1.01655910 6.80320460
2.18199890 2.09887890 4.94500170
6.59073120 2.32353460 3.25024410
7.01982130 3.06132420 5.56388620
1.50269680 5.38139390 6.56523090
3.51423010 5.75462560 7.94627500
3.23235160 8.80466340 4.14120120
4.76439520 6.78766500 3.29736880
6.11720420 6.63689740 5.34993200
3.05728450 8.52092710 4.81984900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4068 (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) : 0.3744795E+03 (-0.1427992E+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 = 1075.75924451
-Hartree energ DENC = -2867.39639703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01805885
eigenvalues EBANDS = -266.70073907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.47946227 eV
energy without entropy = 374.46140342 energy(sigma->0) = 374.47344265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719968E+03 (-0.3596529E+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 = 1075.75924451
-Hartree energ DENC = -2867.39639703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00444269
eigenvalues EBANDS = -638.68396178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48262339 eV
energy without entropy = 2.47818070 energy(sigma->0) = 2.48114249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9916285E+02 (-0.9882511E+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 = 1075.75924451
-Hartree energ DENC = -2867.39639703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01445105
eigenvalues EBANDS = -737.85682425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68023071 eV
energy without entropy = -96.69468176 energy(sigma->0) = -96.68504773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4539222E+01 (-0.4529840E+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 = 1075.75924451
-Hartree energ DENC = -2867.39639703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01867978
eigenvalues EBANDS = -742.40027510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21945283 eV
energy without entropy = -101.23813261 energy(sigma->0) = -101.22567942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8994129E-01 (-0.8990195E-01)
number of electron 50.0000008 magnetization
augmentation part 2.6978325 magnetization
Broyden mixing:
rms(total) = 0.22665E+01 rms(broyden)= 0.22657E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -2867.39639703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07447701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835871
eigenvalues EBANDS = -742.48989531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30939411 eV
energy without entropy = -101.32775282 energy(sigma->0) = -101.31551368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8643624E+01 (-0.3084719E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1296346 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11888E+01
rms(prec ) = 0.13214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -2969.26897856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89958461
PAW double counting = 3153.63252267 -3092.02083083
entropy T*S EENTRO = 0.01728753
eigenvalues EBANDS = -637.31975125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66577012 eV
energy without entropy = -92.68305765 energy(sigma->0) = -92.67153263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8642761E+00 (-0.1709939E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0436031 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47955E+00
rms(prec ) = 0.58366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1139 1.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -2995.61961719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07295179
PAW double counting = 4866.24198409 -4804.75450589
entropy T*S EENTRO = 0.01540246
eigenvalues EBANDS = -612.15210503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80149406 eV
energy without entropy = -91.81689652 energy(sigma->0) = -91.80662822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766192E+00 (-0.5464871E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0627864 magnetization
Broyden mixing:
rms(total) = 0.16267E+00 rms(broyden)= 0.16266E+00
rms(prec ) = 0.22206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1933 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3011.27400671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37437916
PAW double counting = 5635.42417779 -5573.94721075
entropy T*S EENTRO = 0.01422692
eigenvalues EBANDS = -597.41083700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42487489 eV
energy without entropy = -91.43910181 energy(sigma->0) = -91.42961719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8226690E-01 (-0.1303316E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0647877 magnetization
Broyden mixing:
rms(total) = 0.42340E-01 rms(broyden)= 0.42319E-01
rms(prec ) = 0.85825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
2.4444 1.0960 1.0960 1.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3027.08382588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37708149
PAW double counting = 5935.21716673 -5873.79344771
entropy T*S EENTRO = 0.01419950
eigenvalues EBANDS = -582.46817782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34260799 eV
energy without entropy = -91.35680748 energy(sigma->0) = -91.34734115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8918626E-02 (-0.4519348E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0542753 magnetization
Broyden mixing:
rms(total) = 0.30174E-01 rms(broyden)= 0.30162E-01
rms(prec ) = 0.53303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.4897 2.4897 0.9528 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3037.06188489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76755325
PAW double counting = 5948.43638754 -5887.02730894
entropy T*S EENTRO = 0.01453053
eigenvalues EBANDS = -572.85736257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33368936 eV
energy without entropy = -91.34821990 energy(sigma->0) = -91.33853287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4524118E-02 (-0.1279021E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0615436 magnetization
Broyden mixing:
rms(total) = 0.14458E-01 rms(broyden)= 0.14450E-01
rms(prec ) = 0.29976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
2.8121 1.9661 1.9661 0.9514 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3038.29247654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67098735
PAW double counting = 5865.51302284 -5804.05643660
entropy T*S EENTRO = 0.01446823
eigenvalues EBANDS = -571.58217447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33821348 eV
energy without entropy = -91.35268171 energy(sigma->0) = -91.34303622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2994413E-02 (-0.2977757E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0618658 magnetization
Broyden mixing:
rms(total) = 0.11205E-01 rms(broyden)= 0.11204E-01
rms(prec ) = 0.19381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
3.5777 2.5472 2.0018 0.9939 0.9939 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3041.34786296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77285663
PAW double counting = 5884.45325998 -5822.99401402
entropy T*S EENTRO = 0.01441847
eigenvalues EBANDS = -568.63426171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34120789 eV
energy without entropy = -91.35562636 energy(sigma->0) = -91.34601405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3718943E-02 (-0.1425832E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0594512 magnetization
Broyden mixing:
rms(total) = 0.43781E-02 rms(broyden)= 0.43749E-02
rms(prec ) = 0.89106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8578
4.3789 2.5406 2.1856 1.4235 0.9497 1.0580 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3042.91812559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78712230
PAW double counting = 5884.78167970 -5823.32342069
entropy T*S EENTRO = 0.01446354
eigenvalues EBANDS = -567.08104181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34492684 eV
energy without entropy = -91.35939038 energy(sigma->0) = -91.34974802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3358582E-02 (-0.6235688E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0589395 magnetization
Broyden mixing:
rms(total) = 0.34919E-02 rms(broyden)= 0.34897E-02
rms(prec ) = 0.56645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9124
5.4652 2.6541 2.3411 1.5414 0.9167 1.0798 1.0798 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.56356706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79520012
PAW double counting = 5891.50399923 -5830.04685812
entropy T*S EENTRO = 0.01450155
eigenvalues EBANDS = -566.44595684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34828542 eV
energy without entropy = -91.36278696 energy(sigma->0) = -91.35311927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1458512E-02 (-0.1431947E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0584798 magnetization
Broyden mixing:
rms(total) = 0.35146E-02 rms(broyden)= 0.35142E-02
rms(prec ) = 0.49027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9931
6.2253 2.8155 2.3611 1.9466 1.2193 1.2193 0.9536 0.9536 1.1183 1.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.77160706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79984494
PAW double counting = 5893.00939976 -5831.55390526
entropy T*S EENTRO = 0.01448097
eigenvalues EBANDS = -566.24235298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34974393 eV
energy without entropy = -91.36422490 energy(sigma->0) = -91.35457092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1392000E-02 (-0.3694533E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0597288 magnetization
Broyden mixing:
rms(total) = 0.20441E-02 rms(broyden)= 0.20416E-02
rms(prec ) = 0.28161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
6.9233 3.2432 2.5412 1.9830 1.1550 1.1550 1.2017 0.9594 0.9594 1.0512
1.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.60002786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78442659
PAW double counting = 5885.30314590 -5823.84464495
entropy T*S EENTRO = 0.01444760
eigenvalues EBANDS = -566.40287891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35113593 eV
energy without entropy = -91.36558353 energy(sigma->0) = -91.35595180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3025377E-03 (-0.6492504E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0597031 magnetization
Broyden mixing:
rms(total) = 0.12450E-02 rms(broyden)= 0.12445E-02
rms(prec ) = 0.16347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9694
7.0375 3.3482 2.5317 2.1778 1.4687 1.0754 1.0754 1.1251 1.1251 0.9268
0.9268 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.61935788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78519162
PAW double counting = 5886.81736016 -5825.35955421
entropy T*S EENTRO = 0.01447053
eigenvalues EBANDS = -566.38394441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35143847 eV
energy without entropy = -91.36590900 energy(sigma->0) = -91.35626198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2303860E-03 (-0.3963793E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0596710 magnetization
Broyden mixing:
rms(total) = 0.11383E-02 rms(broyden)= 0.11380E-02
rms(prec ) = 0.14150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
7.2743 4.0548 2.6132 2.4351 1.8009 1.1507 1.1507 1.0693 1.0693 0.9000
0.9000 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.57547529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78300302
PAW double counting = 5886.08760119 -5824.62955932
entropy T*S EENTRO = 0.01447402
eigenvalues EBANDS = -566.42610818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35166885 eV
energy without entropy = -91.36614288 energy(sigma->0) = -91.35649353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9262504E-04 (-0.1038295E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0594848 magnetization
Broyden mixing:
rms(total) = 0.54481E-03 rms(broyden)= 0.54467E-03
rms(prec ) = 0.70037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
7.5826 4.3138 2.7287 2.3738 1.9051 1.0032 1.0032 1.1446 1.1446 1.0769
1.0769 0.9383 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.58709129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78414987
PAW double counting = 5887.08138350 -5825.62374739
entropy T*S EENTRO = 0.01447252
eigenvalues EBANDS = -566.41532440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35176148 eV
energy without entropy = -91.36623400 energy(sigma->0) = -91.35658565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3311606E-04 (-0.9909429E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0593723 magnetization
Broyden mixing:
rms(total) = 0.19974E-03 rms(broyden)= 0.19898E-03
rms(prec ) = 0.28635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0234
7.7685 4.5755 2.6918 2.6918 1.7812 1.7812 0.9756 0.9756 1.1238 1.1238
1.0827 1.0827 0.9213 0.9213 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.59693179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78494735
PAW double counting = 5887.46002939 -5826.00252992
entropy T*S EENTRO = 0.01446643
eigenvalues EBANDS = -566.40617176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35179459 eV
energy without entropy = -91.36626102 energy(sigma->0) = -91.35661674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.2257178E-04 (-0.3488347E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0593801 magnetization
Broyden mixing:
rms(total) = 0.22299E-03 rms(broyden)= 0.22294E-03
rms(prec ) = 0.28098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.9169 4.8525 2.7955 2.7104 2.1443 1.8414 0.9995 0.9995 1.1642 1.1642
1.0651 1.0651 0.9144 0.9144 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.59056101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78458440
PAW double counting = 5887.49123169 -5826.03369506
entropy T*S EENTRO = 0.01446708
eigenvalues EBANDS = -566.41223997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35181717 eV
energy without entropy = -91.36628424 energy(sigma->0) = -91.35663953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4438011E-05 (-0.7974935E-07)
number of electron 50.0000006 magnetization
augmentation part 2.0593801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.75924451
-Hartree energ DENC = -3043.59304970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78474462
PAW double counting = 5887.56671856 -5826.10919078
entropy T*S EENTRO = 0.01446824
eigenvalues EBANDS = -566.40990826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35182160 eV
energy without entropy = -91.36628984 energy(sigma->0) = -91.35664435
--------------------------------------------------------------------------------------------------------
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 -79.6879 2 -79.7125 3 -79.7250 4 -79.7283 5 -93.1452
6 -93.1316 7 -93.1529 8 -93.1533 9 -39.6982 10 -39.6689
11 -39.6874 12 -39.6343 13 -39.6915 14 -39.6800 15 -40.3640
16 -39.7160 17 -39.6666 18 -40.3732
E-fermi : -5.7256 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.7931 2.00000
3 -23.7873 2.00000
4 -23.2421 2.00000
5 -14.2738 2.00000
6 -13.0562 2.00000
7 -13.0249 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.567 0.053 0.026 -0.003 -0.067 -0.032 0.004
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 80.38090 1248.56919 -253.19295 -73.33401 -62.72396 -728.97734
Hartree 789.91890 1698.10793 555.56205 -54.81506 -40.76307 -471.91936
E(xc) -204.58873 -204.00608 -204.67168 -0.04221 -0.09771 -0.64336
Local -1451.05162 -3506.81772 -887.45802 127.44735 99.64089 1176.10527
n-local 15.19449 14.51709 14.98104 -0.05499 0.11331 0.76134
augment 7.62402 6.96292 7.87832 0.04046 0.08244 0.78919
Kinetic 751.85891 732.54226 756.15183 0.60445 3.74057 23.88515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1300844 -2.5913511 -3.2163637 -0.1540149 -0.0075258 0.0008827
in kB -5.0149503 -4.1518040 -5.1531850 -0.2467591 -0.0120577 0.0014142
external PRESSURE = -4.7733131 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.188E+03 0.584E+02 0.367E+02 -.205E+03 -.667E+02 -.107E+01 0.171E+02 0.821E+01 0.105E-04 0.128E-03 0.209E-03
-.119E+03 -.412E+02 0.167E+03 0.121E+03 0.422E+02 -.186E+03 -.237E+01 -.105E+01 0.187E+02 0.184E-03 0.279E-03 -.468E-03
0.723E+02 0.545E+02 -.191E+03 -.676E+02 -.594E+02 0.209E+03 -.468E+01 0.485E+01 -.188E+02 -.686E-04 -.352E-04 0.536E-03
0.944E+02 -.156E+03 0.204E+02 -.107E+03 0.167E+03 -.291E+02 0.128E+02 -.104E+02 0.858E+01 -.479E-04 0.202E-03 -.459E-05
0.113E+03 0.141E+03 -.246E+02 -.116E+03 -.143E+03 0.246E+02 0.251E+01 0.230E+01 0.191E-01 -.463E-03 0.315E-03 0.617E-03
-.168E+03 0.773E+02 0.406E+02 0.171E+03 -.784E+02 -.405E+02 -.340E+01 0.103E+01 -.875E-01 0.326E-03 0.652E-03 -.279E-03
0.111E+03 -.888E+02 -.130E+03 -.113E+03 0.904E+02 0.132E+03 0.167E+01 -.167E+01 -.210E+01 0.181E-03 -.267E-03 -.345E-04
-.787E+02 -.152E+03 0.581E+02 0.807E+02 0.155E+03 -.587E+02 -.208E+01 -.301E+01 0.719E+00 -.740E-04 -.301E-03 -.367E-04
0.828E+01 0.403E+02 -.324E+02 -.819E+01 -.428E+02 0.345E+02 -.908E-01 0.248E+01 -.205E+01 -.484E-04 -.313E-04 0.545E-04
0.458E+02 0.166E+02 0.252E+02 -.483E+02 -.168E+02 -.271E+02 0.249E+01 0.142E+00 0.195E+01 -.536E-04 0.489E-05 0.331E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.269E+02 -.420E+02 -.121E+01 0.145E+01 0.261E+01 0.449E-04 0.995E-05 -.669E-04
-.458E+02 0.732E+01 -.283E+02 0.479E+02 -.719E+01 0.306E+02 -.209E+01 -.132E+00 -.234E+01 0.532E-04 0.422E-04 0.309E-04
0.514E+02 -.146E+02 -.864E+01 -.545E+02 0.151E+02 0.835E+01 0.313E+01 -.490E+00 0.290E+00 -.127E-04 -.159E-04 0.429E-04
-.514E+01 -.248E+02 -.484E+02 0.629E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.267E+01 0.653E-05 0.824E-05 0.344E-04
0.500E+01 -.127E+02 0.283E+02 -.391E+01 0.145E+02 -.326E+02 -.114E+01 -.185E+01 0.448E+01 0.260E-04 -.174E-04 0.452E-04
0.868E+00 -.322E+02 0.427E+02 -.156E+01 0.339E+02 -.454E+02 0.674E+00 -.175E+01 0.265E+01 0.178E-04 0.145E-04 -.257E-04
-.399E+02 -.320E+02 -.192E+02 0.421E+02 0.334E+02 0.210E+02 -.222E+01 -.137E+01 -.178E+01 -.178E-04 -.262E-05 -.180E-05
0.164E+02 -.333E+01 -.125E+02 -.175E+02 0.153E+01 0.168E+02 0.117E+01 0.189E+01 -.446E+01 0.431E-04 0.107E-04 -.577E-05
-----------------------------------------------------------------------------------------------
-.297E+01 -.826E+01 -.139E+02 0.711E-14 -.135E-12 -.284E-13 0.296E+01 0.823E+01 0.139E+02 0.107E-03 0.996E-03 0.679E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72053 2.13788 4.94718 0.019226 0.013562 -0.014558
5.61195 4.52176 4.00975 -0.021358 -0.002433 0.003149
3.27903 3.53939 6.76149 -0.008856 -0.027463 -0.012061
3.68841 5.83846 5.39365 0.141635 0.025842 -0.138790
3.35509 2.16161 5.86034 0.008295 0.027355 0.015557
6.03158 2.99460 4.44883 0.008966 -0.026237 0.004619
2.96733 5.15345 6.69956 -0.028496 0.007379 0.059207
5.07159 5.99155 4.50758 -0.070530 -0.041925 0.094068
3.39464 1.01656 6.80320 -0.000085 -0.015552 0.003234
2.18200 2.09888 4.94500 -0.008534 -0.012939 0.003922
6.59073 2.32353 3.25024 -0.008589 -0.023837 -0.002360
7.01982 3.06132 5.56389 0.000092 0.003620 -0.005089
1.50270 5.38139 6.56523 0.020845 -0.003975 -0.001408
3.51423 5.75463 7.94627 -0.011434 -0.014007 -0.005119
3.23235 8.80466 4.14120 -0.050804 -0.012469 0.156502
4.76440 6.78767 3.29737 -0.020246 -0.004424 -0.021296
6.11720 6.63690 5.34993 0.010757 0.012494 0.016475
3.05728 8.52093 4.81985 0.019114 0.095007 -0.156051
-----------------------------------------------------------------------------------
total drift: -0.017188 -0.031726 -0.007284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3518216041 eV
energy without entropy= -91.3662898442 energy(sigma->0) = -91.35664435
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.215
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.973 0.005 4.214
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.934
7 0.673 0.957 0.306 1.936
8 0.673 0.955 0.303 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.744
User time (sec): 157.832
System time (sec): 0.912
Elapsed time (sec): 158.899
Maximum memory used (kb): 890820.
Average memory used (kb): N/A
Minor page faults: 162883
Major page faults: 0
Voluntary context switches: 5196