./iterations/neb0_image08_iter58_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 2024.09.29 23:10:55
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 0.215 0.487- 5 1.65 6 1.65
2 0.556 0.458 0.401- 6 1.64 8 1.64
3 0.332 0.355 0.674- 7 1.65 5 1.65
4 0.366 0.588 0.543- 8 1.64 7 1.64
5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.675- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.333 0.103 0.668- 5 1.49
10 0.216 0.224 0.486- 5 1.50
11 0.662 0.242 0.324- 6 1.48
12 0.697 0.319 0.558- 6 1.49
13 0.150 0.537 0.666- 7 1.49
14 0.354 0.574 0.799- 7 1.49
15 0.333 0.835 0.416- 18 0.74
16 0.477 0.683 0.331- 8 1.48
17 0.605 0.671 0.540- 8 1.49
18 0.320 0.819 0.487- 15 0.74
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)
0.471716400 0.215056240 0.487402840
0.555965860 0.458474820 0.401463980
0.332057960 0.355214470 0.674004270
0.366270870 0.588018090 0.543418580
0.334093540 0.221053730 0.578038490
0.601666450 0.306633670 0.443557260
0.297570010 0.516279830 0.674526260
0.502620200 0.604656970 0.454196650
0.332620740 0.102898930 0.668239830
0.216352870 0.223969150 0.485650280
0.662406280 0.242322190 0.324402800
0.697292000 0.319007420 0.557556740
0.150409120 0.537444300 0.666155580
0.354218160 0.573969000 0.799428930
0.333014320 0.835152390 0.415777380
0.476514330 0.682548880 0.330929650
0.605370860 0.670801160 0.539530770
0.319926180 0.819016740 0.486777720
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)
0.47171640 0.21505624 0.48740284
0.55596586 0.45847482 0.40146398
0.33205796 0.35521447 0.67400427
0.36627087 0.58801809 0.54341858
0.33409354 0.22105373 0.57803849
0.60166645 0.30663367 0.44355726
0.29757001 0.51627983 0.67452626
0.50262020 0.60465697 0.45419665
0.33262074 0.10289893 0.66823983
0.21635287 0.22396915 0.48565028
0.66240628 0.24232219 0.32440280
0.69729200 0.31900742 0.55755674
0.15040912 0.53744430 0.66615558
0.35421816 0.57396900 0.79942893
0.33301432 0.83515239 0.41577738
0.47651433 0.68254888 0.33092965
0.60537086 0.67080116 0.53953077
0.31992618 0.81901674 0.48677772
position of ions in cartesian coordinates (Angst):
4.71716400 2.15056240 4.87402840
5.55965860 4.58474820 4.01463980
3.32057960 3.55214470 6.74004270
3.66270870 5.88018090 5.43418580
3.34093540 2.21053730 5.78038490
6.01666450 3.06633670 4.43557260
2.97570010 5.16279830 6.74526260
5.02620200 6.04656970 4.54196650
3.32620740 1.02898930 6.68239830
2.16352870 2.23969150 4.85650280
6.62406280 2.42322190 3.24402800
6.97292000 3.19007420 5.57556740
1.50409120 5.37444300 6.66155580
3.54218160 5.73969000 7.99428930
3.33014320 8.35152390 4.15777380
4.76514330 6.82548880 3.30929650
6.05370860 6.70801160 5.39530770
3.19926180 8.19016740 4.86777720
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
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) : 0.3759349E+03 (-0.1427970E+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 = 1098.41813566
-Hartree energ DENC = -2889.51806130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21168702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00552385
eigenvalues EBANDS = -265.90720940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.93489382 eV
energy without entropy = 375.92936997 energy(sigma->0) = 375.93305253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3721707E+03 (-0.3584984E+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 = 1098.41813566
-Hartree energ DENC = -2889.51806130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21168702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00549466
eigenvalues EBANDS = -638.07786308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76421096 eV
energy without entropy = 3.75871629 energy(sigma->0) = 3.76237940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1005094E+03 (-0.1001781E+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 = 1098.41813566
-Hartree energ DENC = -2889.51806130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21168702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01533363
eigenvalues EBANDS = -738.59705676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74514377 eV
energy without entropy = -96.76047739 energy(sigma->0) = -96.75025497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4343409E+01 (-0.4333401E+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 = 1098.41813566
-Hartree energ DENC = -2889.51806130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21168702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02040665
eigenvalues EBANDS = -742.94553855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08855252 eV
energy without entropy = -101.10895918 energy(sigma->0) = -101.09535474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8488440E-01 (-0.8484941E-01)
number of electron 49.9999892 magnetization
augmentation part 2.6960923 magnetization
Broyden mixing:
rms(total) = 0.22671E+01 rms(broyden)= 0.22662E+01
rms(prec ) = 0.27695E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -2889.51806130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21168702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997350
eigenvalues EBANDS = -743.02998980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17343693 eV
energy without entropy = -101.19341043 energy(sigma->0) = -101.18009476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8614878E+01 (-0.3082496E+01)
number of electron 49.9999907 magnetization
augmentation part 2.1271430 magnetization
Broyden mixing:
rms(total) = 0.11890E+01 rms(broyden)= 0.11886E+01
rms(prec ) = 0.13217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -2991.19319567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00726333
PAW double counting = 3152.46628927 -3090.84830098
entropy T*S EENTRO = 0.01769057
eigenvalues EBANDS = -638.06159242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55855904 eV
energy without entropy = -92.57624961 energy(sigma->0) = -92.56445590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8697291E+00 (-0.1677428E+00)
number of electron 49.9999908 magnetization
augmentation part 2.0418722 magnetization
Broyden mixing:
rms(total) = 0.48059E+00 rms(broyden)= 0.48053E+00
rms(prec ) = 0.58531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1098 1.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3017.59429502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16708070
PAW double counting = 4862.55898788 -4801.06156590
entropy T*S EENTRO = 0.01551237
eigenvalues EBANDS = -612.82783679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68882991 eV
energy without entropy = -91.70434228 energy(sigma->0) = -91.69400070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3796712E+00 (-0.5608380E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0609152 magnetization
Broyden mixing:
rms(total) = 0.16259E+00 rms(broyden)= 0.16258E+00
rms(prec ) = 0.22246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1882 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3033.44690083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47067079
PAW double counting = 5630.93598806 -5569.44905206
entropy T*S EENTRO = 0.01421107
eigenvalues EBANDS = -597.88736257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30915869 eV
energy without entropy = -91.32336976 energy(sigma->0) = -91.31389571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8347835E-01 (-0.1286109E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0629906 magnetization
Broyden mixing:
rms(total) = 0.42739E-01 rms(broyden)= 0.42716E-01
rms(prec ) = 0.86826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
2.4696 1.0951 1.0951 1.7164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3049.29232794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46488725
PAW double counting = 5929.03586186 -5867.60214925
entropy T*S EENTRO = 0.01410710
eigenvalues EBANDS = -582.89934621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22568034 eV
energy without entropy = -91.23978744 energy(sigma->0) = -91.23038270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9570315E-02 (-0.4751820E-02)
number of electron 49.9999909 magnetization
augmentation part 2.0521510 magnetization
Broyden mixing:
rms(total) = 0.30972E-01 rms(broyden)= 0.30959E-01
rms(prec ) = 0.53999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.5094 2.5094 0.9472 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3059.65404067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87169663
PAW double counting = 5943.64282423 -5882.22460831
entropy T*S EENTRO = 0.01432605
eigenvalues EBANDS = -572.91959481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21611002 eV
energy without entropy = -91.23043607 energy(sigma->0) = -91.22088537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4896208E-02 (-0.1491386E-02)
number of electron 49.9999908 magnetization
augmentation part 2.0602814 magnetization
Broyden mixing:
rms(total) = 0.16650E-01 rms(broyden)= 0.16642E-01
rms(prec ) = 0.31122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6940
2.8559 2.0400 2.0400 0.9384 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3060.78907180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75807234
PAW double counting = 5849.42664919 -5787.95794964
entropy T*S EENTRO = 0.01426905
eigenvalues EBANDS = -571.72626223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22100623 eV
energy without entropy = -91.23527528 energy(sigma->0) = -91.22576258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2871617E-02 (-0.3290057E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0608698 magnetization
Broyden mixing:
rms(total) = 0.13218E-01 rms(broyden)= 0.13218E-01
rms(prec ) = 0.20876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
3.7666 2.6234 1.9691 0.9611 1.0829 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3063.83355976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86233484
PAW double counting = 5873.96739290 -5812.49594964
entropy T*S EENTRO = 0.01422617
eigenvalues EBANDS = -568.79160922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22387785 eV
energy without entropy = -91.23810402 energy(sigma->0) = -91.22861991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.4034202E-02 (-0.2504505E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0567267 magnetization
Broyden mixing:
rms(total) = 0.52056E-02 rms(broyden)= 0.51987E-02
rms(prec ) = 0.92071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
4.5172 2.5891 2.1450 1.3931 1.1419 1.1419 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3065.54454207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88689552
PAW double counting = 5879.58863334 -5818.12205778
entropy T*S EENTRO = 0.01427673
eigenvalues EBANDS = -567.10440465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22791205 eV
energy without entropy = -91.24218878 energy(sigma->0) = -91.23267096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2868451E-02 (-0.4633645E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0567083 magnetization
Broyden mixing:
rms(total) = 0.41158E-02 rms(broyden)= 0.41150E-02
rms(prec ) = 0.62089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
5.8281 2.7310 2.4884 1.6799 0.9140 1.0761 1.0761 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.09411532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89490810
PAW double counting = 5885.52261548 -5824.05619713
entropy T*S EENTRO = 0.01430156
eigenvalues EBANDS = -566.56558007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23078050 eV
energy without entropy = -91.24508207 energy(sigma->0) = -91.23554769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2281521E-02 (-0.2146002E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0567765 magnetization
Broyden mixing:
rms(total) = 0.31085E-02 rms(broyden)= 0.31084E-02
rms(prec ) = 0.42457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
6.4365 2.8214 2.4728 2.0376 1.1654 1.1654 0.9523 1.0233 1.0959 1.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.31007816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89643010
PAW double counting = 5885.26591200 -5823.80085937
entropy T*S EENTRO = 0.01429892
eigenvalues EBANDS = -566.35205237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23306202 eV
energy without entropy = -91.24736094 energy(sigma->0) = -91.23782833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1005632E-02 (-0.3379944E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0583243 magnetization
Broyden mixing:
rms(total) = 0.25541E-02 rms(broyden)= 0.25520E-02
rms(prec ) = 0.32770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0379
6.9011 3.2053 2.5543 2.0134 1.1816 1.1816 1.2005 0.9340 0.9340 1.1556
1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.04549174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87779396
PAW double counting = 5876.05468087 -5814.58602318
entropy T*S EENTRO = 0.01428158
eigenvalues EBANDS = -566.60259601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23406766 eV
energy without entropy = -91.24834924 energy(sigma->0) = -91.23882818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2782710E-03 (-0.5423632E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0579164 magnetization
Broyden mixing:
rms(total) = 0.11945E-02 rms(broyden)= 0.11942E-02
rms(prec ) = 0.15362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0978
7.3314 3.8903 2.6864 2.2737 1.7908 1.1810 1.1810 1.1011 1.1011 0.8816
0.8816 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.10802213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88150907
PAW double counting = 5878.88923847 -5817.42194822
entropy T*S EENTRO = 0.01429795
eigenvalues EBANDS = -566.54270793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23434593 eV
energy without entropy = -91.24864388 energy(sigma->0) = -91.23911191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2149576E-03 (-0.4012991E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0576475 magnetization
Broyden mixing:
rms(total) = 0.68306E-03 rms(broyden)= 0.68268E-03
rms(prec ) = 0.86212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0151
7.3902 4.0708 2.6434 2.3803 1.8343 1.1250 1.1250 1.0418 1.0418 0.9080
0.9080 0.8638 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.08489220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88094053
PAW double counting = 5879.39330148 -5817.92607839
entropy T*S EENTRO = 0.01429741
eigenvalues EBANDS = -566.56541658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23456088 eV
energy without entropy = -91.24885830 energy(sigma->0) = -91.23932669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2997086E-04 (-0.4468029E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0575977 magnetization
Broyden mixing:
rms(total) = 0.32126E-03 rms(broyden)= 0.32106E-03
rms(prec ) = 0.42426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0237
7.6173 4.1798 2.6022 2.4693 1.8116 1.2094 1.2094 1.1469 1.1469 1.1090
0.9548 0.9548 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.07651995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88061908
PAW double counting = 5879.38687209 -5817.91965877
entropy T*S EENTRO = 0.01429187
eigenvalues EBANDS = -566.57348203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23459085 eV
energy without entropy = -91.24888273 energy(sigma->0) = -91.23935481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.4296035E-04 (-0.9448264E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0576239 magnetization
Broyden mixing:
rms(total) = 0.46710E-03 rms(broyden)= 0.46687E-03
rms(prec ) = 0.59684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0413
7.8135 4.6963 2.6866 2.6866 1.8878 1.8878 0.9555 0.9555 1.1002 1.1002
1.0810 1.0810 0.9260 0.9260 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.07165937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88046545
PAW double counting = 5879.63655065 -5818.16934979
entropy T*S EENTRO = 0.01428972
eigenvalues EBANDS = -566.57821733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23463382 eV
energy without entropy = -91.24892354 energy(sigma->0) = -91.23939706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1387143E-04 (-0.2186397E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0576043 magnetization
Broyden mixing:
rms(total) = 0.29782E-03 rms(broyden)= 0.29781E-03
rms(prec ) = 0.37623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.9191 4.8545 2.8154 2.6020 2.0061 2.0061 1.0690 1.0690 1.1204 1.1204
1.0498 1.0498 0.9304 0.9304 0.8658 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.07885775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88089766
PAW double counting = 5880.16632901 -5818.69927256
entropy T*S EENTRO = 0.01429273
eigenvalues EBANDS = -566.57132363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23464769 eV
energy without entropy = -91.24894042 energy(sigma->0) = -91.23941193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.3971488E-05 (-0.3369656E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0576043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.41813566
-Hartree energ DENC = -3066.08671947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88136151
PAW double counting = 5880.41591316 -5818.94898771
entropy T*S EENTRO = 0.01429492
eigenvalues EBANDS = -566.56380093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23465166 eV
energy without entropy = -91.24894657 energy(sigma->0) = -91.23941663
--------------------------------------------------------------------------------------------------------
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 -79.6685 2 -79.6743 3 -79.7423 4 -79.7617 5 -93.1688
6 -93.1147 7 -93.2075 8 -93.1097 9 -39.6852 10 -39.6640
11 -39.6894 12 -39.6293 13 -39.7488 14 -39.7406 15 -40.4221
16 -39.6557 17 -39.6394 18 -40.4453
E-fermi : -5.7338 XC(G=0): -2.5822 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3342 2.00000
2 -23.8056 2.00000
3 -23.7844 2.00000
4 -23.2422 2.00000
5 -14.2541 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.756 20.561 0.058 0.029 -0.005 -0.073 -0.036 0.006
-0.046 0.058 -10.249 0.011 -0.037 12.660 -0.014 0.049
-0.023 0.029 0.011 -10.250 0.061 -0.014 12.661 -0.082
0.004 -0.005 -0.037 0.061 -10.339 0.049 -0.082 12.781
0.058 -0.073 12.660 -0.014 0.049 -15.558 0.019 -0.066
0.028 -0.036 -0.014 12.661 -0.082 0.019 -15.560 0.110
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total augmentation occupancy for first ion, spin component: 1
2.999 0.567 0.159 0.076 -0.013 0.064 0.031 -0.005
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0.159 0.149 2.264 -0.026 0.072 0.281 -0.016 0.051
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-0.005 -0.002 0.051 -0.084 0.406 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 61.82696 1262.55213 -225.96309 -79.43663 -44.87150 -720.81003
Hartree 776.47958 1712.72358 576.86332 -58.91907 -35.29340 -468.46282
E(xc) -204.67689 -204.05260 -204.73269 -0.09445 -0.05565 -0.60610
Local -1419.29744 -3536.47298 -934.65211 137.17523 78.38255 1165.67327
n-local 15.13081 14.42501 15.06761 0.19886 0.42039 0.25571
augment 7.60849 6.97302 7.79841 0.02434 -0.02109 0.79225
Kinetic 752.52066 734.40194 754.94172 0.48807 0.94029 23.02553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8747781 -1.9168514 -3.1437802 -0.5636472 -0.4983997 -0.1321918
in kB -4.6059043 -3.0711359 -5.0368934 -0.9030627 -0.7985247 -0.2117946
external PRESSURE = -4.2379779 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.194E+03 0.661E+02 0.370E+02 -.213E+03 -.753E+02 -.150E+01 0.188E+02 0.931E+01 0.374E-04 -.588E-03 -.195E-03
-.116E+03 -.421E+02 0.169E+03 0.118E+03 0.435E+02 -.188E+03 -.145E+01 -.141E+01 0.191E+02 0.118E-04 0.697E-04 -.465E-03
0.648E+02 0.620E+02 -.192E+03 -.585E+02 -.675E+02 0.210E+03 -.638E+01 0.554E+01 -.186E+02 0.265E-04 -.165E-03 0.314E-03
0.988E+02 -.152E+03 0.123E+02 -.112E+03 0.163E+03 -.201E+02 0.134E+02 -.105E+02 0.794E+01 -.484E-03 0.534E-03 -.316E-03
0.118E+03 0.139E+03 -.166E+02 -.120E+03 -.141E+03 0.167E+02 0.257E+01 0.217E+01 -.955E-01 0.482E-03 0.598E-04 -.165E-03
-.170E+03 0.758E+02 0.386E+02 0.173E+03 -.763E+02 -.385E+02 -.337E+01 0.409E+00 -.403E-01 -.536E-03 -.124E-03 0.286E-05
0.110E+03 -.843E+02 -.137E+03 -.112E+03 0.858E+02 0.139E+03 0.166E+01 -.151E+01 -.230E+01 0.409E-03 0.268E-03 -.691E-03
-.812E+02 -.152E+03 0.567E+02 0.833E+02 0.154E+03 -.575E+02 -.182E+01 -.282E+01 0.637E+00 -.778E-03 -.260E-03 0.352E-03
0.104E+02 0.410E+02 -.303E+02 -.104E+02 -.436E+02 0.322E+02 0.218E-01 0.254E+01 -.195E+01 -.106E-05 -.576E-04 0.180E-04
0.460E+02 0.149E+02 0.262E+02 -.484E+02 -.149E+02 -.281E+02 0.245E+01 -.507E-01 0.193E+01 -.162E-04 -.105E-04 -.128E-04
-.315E+02 0.243E+02 0.391E+02 0.328E+02 -.257E+02 -.417E+02 -.131E+01 0.139E+01 0.260E+01 0.762E-05 -.427E-04 -.556E-04
-.458E+02 0.613E+01 -.292E+02 0.478E+02 -.597E+01 0.315E+02 -.201E+01 -.278E+00 -.238E+01 0.272E-04 -.490E-05 0.387E-04
0.514E+02 -.137E+02 -.107E+02 -.545E+02 0.142E+02 0.105E+02 0.314E+01 -.454E+00 0.175E+00 -.281E-04 0.471E-05 0.186E-04
-.575E+01 -.236E+02 -.489E+02 0.697E+01 0.248E+02 0.516E+02 -.121E+01 -.123E+01 -.268E+01 0.189E-04 0.387E-04 0.514E-04
0.769E+01 -.192E+02 0.311E+02 -.679E+01 0.206E+02 -.365E+02 -.897E+00 -.112E+01 0.502E+01 0.386E-04 0.503E-06 0.513E-04
-.696E+00 -.318E+02 0.437E+02 0.775E-01 0.335E+02 -.464E+02 0.540E+00 -.169E+01 0.271E+01 -.848E-05 0.402E-04 -.277E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.141E+01 -.180E+01 -.211E-04 0.313E-04 0.183E-04
0.168E+02 -.161E+02 -.137E+02 -.179E+02 0.150E+02 0.190E+02 0.960E+00 0.117E+01 -.501E+01 0.504E-04 -.277E-04 0.206E-04
-----------------------------------------------------------------------------------------------
-.259E+01 -.953E+01 -.146E+02 -.426E-13 -.160E-13 0.107E-13 0.261E+01 0.952E+01 0.146E+02 -.763E-03 -.234E-03 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71716 2.15056 4.87403 -0.007620 0.124626 0.085799
5.55966 4.58475 4.01464 -0.011882 0.001844 0.008390
3.32058 3.55214 6.74004 -0.045289 0.006752 -0.000414
3.66271 5.88018 5.43419 -0.203038 -0.103747 0.112191
3.34094 2.21054 5.78038 0.024704 -0.045718 -0.024341
6.01666 3.06634 4.43557 -0.015190 -0.071498 0.040646
2.97570 5.16280 6.74526 0.028004 -0.063140 -0.043773
5.02620 6.04657 4.54197 0.294732 0.001468 -0.193128
3.32621 1.02899 6.68240 -0.015572 0.008281 -0.046612
2.16353 2.23969 4.85650 0.098574 -0.017131 0.070817
6.62406 2.42322 3.24403 0.011106 -0.009918 0.023399
6.97292 3.19007 5.57557 -0.018599 -0.114313 -0.005066
1.50409 5.37444 6.66156 0.038839 -0.006191 -0.029073
3.54218 5.73969 7.99429 0.005938 -0.023426 -0.014399
3.33014 8.35152 4.15777 0.001372 0.266354 -0.346922
4.76514 6.82549 3.30930 -0.080041 -0.002508 0.029166
6.05371 6.70801 5.39531 0.052241 -0.034802 -0.004214
3.19926 8.19017 4.86778 -0.158280 0.083068 0.337533
-----------------------------------------------------------------------------------
total drift: 0.017422 -0.003348 0.008170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2346516580 eV
energy without entropy= -91.2489465746 energy(sigma->0) = -91.23941663
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.967 0.005 4.209
2 1.237 2.975 0.005 4.217
3 1.237 2.968 0.005 4.211
4 1.236 2.978 0.005 4.219
5 0.672 0.951 0.300 1.923
6 0.672 0.956 0.305 1.933
7 0.673 0.955 0.303 1.931
8 0.674 0.960 0.309 1.943
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.386
User time (sec): 156.562
System time (sec): 0.824
Elapsed time (sec): 157.592
Maximum memory used (kb): 887152.
Average memory used (kb): N/A
Minor page faults: 172383
Major page faults: 0
Voluntary context switches: 4571