iterations/neb0_image04_iter154_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 03:40:16
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 0.464 0.247 0.486- 6 1.64 5 1.65
2 0.534 0.496 0.413- 6 1.63 8 1.66
3 0.304 0.353 0.678- 5 1.63 7 1.64
4 0.306 0.592 0.572- 18 0.97 7 1.65
5 0.326 0.231 0.574- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.588 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.260 0.509 0.706- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.551 0.660 0.400- 16 1.50 15 1.50 17 1.52 2 1.66
9 0.336 0.105 0.653- 5 1.49
10 0.215 0.221 0.474- 5 1.49
11 0.648 0.289 0.319- 6 1.48
12 0.691 0.348 0.550- 6 1.49
13 0.113 0.521 0.730- 7 1.50
14 0.342 0.555 0.821- 7 1.48
15 0.421 0.733 0.413- 8 1.50
16 0.606 0.691 0.263- 8 1.50
17 0.648 0.711 0.506- 8 1.52
18 0.258 0.666 0.532- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464126480 0.246678820 0.485730280
0.533754370 0.495782840 0.412696840
0.304197030 0.353465130 0.677698020
0.305963580 0.592422300 0.571681370
0.325685000 0.230545130 0.573536850
0.588076710 0.344513420 0.442647930
0.260090310 0.509243580 0.706287290
0.551433670 0.660145070 0.400240820
0.336240730 0.105382520 0.653031580
0.215217100 0.221011010 0.473926850
0.647642830 0.288677880 0.319043290
0.691084430 0.348021320 0.549981880
0.112805350 0.521397770 0.729635070
0.342313410 0.554579390 0.820655070
0.420729090 0.733258050 0.413072500
0.605544170 0.690635730 0.263373270
0.647548780 0.710872840 0.505921310
0.257633030 0.665885060 0.531897830
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)
0.46412648 0.24667882 0.48573028
0.53375437 0.49578284 0.41269684
0.30419703 0.35346513 0.67769802
0.30596358 0.59242230 0.57168137
0.32568500 0.23054513 0.57353685
0.58807671 0.34451342 0.44264793
0.26009031 0.50924358 0.70628729
0.55143367 0.66014507 0.40024082
0.33624073 0.10538252 0.65303158
0.21521710 0.22101101 0.47392685
0.64764283 0.28867788 0.31904329
0.69108443 0.34802132 0.54998188
0.11280535 0.52139777 0.72963507
0.34231341 0.55457939 0.82065507
0.42072909 0.73325805 0.41307250
0.60554417 0.69063573 0.26337327
0.64754878 0.71087284 0.50592131
0.25763303 0.66588506 0.53189783
position of ions in cartesian coordinates (Angst):
4.64126480 2.46678820 4.85730280
5.33754370 4.95782840 4.12696840
3.04197030 3.53465130 6.77698020
3.05963580 5.92422300 5.71681370
3.25685000 2.30545130 5.73536850
5.88076710 3.44513420 4.42647930
2.60090310 5.09243580 7.06287290
5.51433670 6.60145070 4.00240820
3.36240730 1.05382520 6.53031580
2.15217100 2.21011010 4.73926850
6.47642830 2.88677880 3.19043290
6.91084430 3.48021320 5.49981880
1.12805350 5.21397770 7.29635070
3.42313410 5.54579390 8.20655070
4.20729090 7.33258050 4.13072500
6.05544170 6.90635730 2.63373270
6.47548780 7.10872840 5.05921310
2.57633030 6.65885060 5.31897830
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4060 (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 : 640
total energy-change (2. order) : 0.3641217E+03 (-0.1435252E+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 = 976.82679009
-Hartree energ DENC = -2770.45294186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96736532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00816572
eigenvalues EBANDS = -274.93620373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.12166209 eV
energy without entropy = 364.12982780 energy(sigma->0) = 364.12438399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630296E+03 (-0.3501868E+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 = 976.82679009
-Hartree energ DENC = -2770.45294186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96736532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00990300
eigenvalues EBANDS = -637.98383419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.09210035 eV
energy without entropy = 1.08219735 energy(sigma->0) = 1.08879935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9686860E+02 (-0.9654165E+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 = 976.82679009
-Hartree energ DENC = -2770.45294186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96736532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02303932
eigenvalues EBANDS = -734.86557131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.77650046 eV
energy without entropy = -95.79953977 energy(sigma->0) = -95.78418023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4342601E+01 (-0.4332157E+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 = 976.82679009
-Hartree energ DENC = -2770.45294186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96736532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02993587
eigenvalues EBANDS = -739.21506905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11910165 eV
energy without entropy = -100.14903752 energy(sigma->0) = -100.12908027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8251634E-01 (-0.8248362E-01)
number of electron 49.9999855 magnetization
augmentation part 2.6844448 magnetization
Broyden mixing:
rms(total) = 0.22281E+01 rms(broyden)= 0.22271E+01
rms(prec ) = 0.27407E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2770.45294186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96736532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02932883
eigenvalues EBANDS = -739.29697835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20161799 eV
energy without entropy = -100.23094681 energy(sigma->0) = -100.21139426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8656461E+01 (-0.3077405E+01)
number of electron 49.9999878 magnetization
augmentation part 2.1232046 magnetization
Broyden mixing:
rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01
rms(prec ) = 0.12996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
1.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2874.43613665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67821073
PAW double counting = 3109.00658236 -3047.43573815
entropy T*S EENTRO = 0.02946589
eigenvalues EBANDS = -631.84948275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54515729 eV
energy without entropy = -91.57462318 energy(sigma->0) = -91.55497925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8474114E+00 (-0.1800276E+00)
number of electron 49.9999881 magnetization
augmentation part 2.0358336 magnetization
Broyden mixing:
rms(total) = 0.48230E+00 rms(broyden)= 0.48223E+00
rms(prec ) = 0.59147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.1343 1.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2901.68696398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78393118
PAW double counting = 4732.23001515 -4670.78257912
entropy T*S EENTRO = 0.02810195
eigenvalues EBANDS = -605.73219232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69774585 eV
energy without entropy = -90.72584780 energy(sigma->0) = -90.70711316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4008098E+00 (-0.5475141E-01)
number of electron 49.9999880 magnetization
augmentation part 2.0571859 magnetization
Broyden mixing:
rms(total) = 0.16504E+00 rms(broyden)= 0.16503E+00
rms(prec ) = 0.23106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.1779 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2917.69764649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04609176
PAW double counting = 5461.60487250 -5400.16577791
entropy T*S EENTRO = 0.02843148
eigenvalues EBANDS = -590.57484863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29693601 eV
energy without entropy = -90.32536749 energy(sigma->0) = -90.30641317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9682255E-01 (-0.1336406E-01)
number of electron 49.9999880 magnetization
augmentation part 2.0607152 magnetization
Broyden mixing:
rms(total) = 0.43283E-01 rms(broyden)= 0.43261E-01
rms(prec ) = 0.91383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.3681 1.1128 1.1128 1.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2934.12055389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05516651
PAW double counting = 5753.44008716 -5692.05374962
entropy T*S EENTRO = 0.02816954
eigenvalues EBANDS = -575.01117446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20011347 eV
energy without entropy = -90.22828301 energy(sigma->0) = -90.20950331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8775996E-02 (-0.4545556E-02)
number of electron 49.9999880 magnetization
augmentation part 2.0502100 magnetization
Broyden mixing:
rms(total) = 0.33630E-01 rms(broyden)= 0.33616E-01
rms(prec ) = 0.60404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
2.2877 2.2877 0.9465 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2942.84846380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41471068
PAW double counting = 5789.16885808 -5727.79586387
entropy T*S EENTRO = 0.02828752
eigenvalues EBANDS = -566.62080737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19133747 eV
energy without entropy = -90.21962499 energy(sigma->0) = -90.20076665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5601017E-02 (-0.1356741E-02)
number of electron 49.9999880 magnetization
augmentation part 2.0573664 magnetization
Broyden mixing:
rms(total) = 0.17601E-01 rms(broyden)= 0.17586E-01
rms(prec ) = 0.36467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.4835 2.4835 1.1552 1.1552 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2944.61228930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35348804
PAW double counting = 5717.58694303 -5656.16759892
entropy T*S EENTRO = 0.02806411
eigenvalues EBANDS = -564.84748673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19693849 eV
energy without entropy = -90.22500260 energy(sigma->0) = -90.20629319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1226890E-02 (-0.3709562E-03)
number of electron 49.9999880 magnetization
augmentation part 2.0563999 magnetization
Broyden mixing:
rms(total) = 0.14888E-01 rms(broyden)= 0.14887E-01
rms(prec ) = 0.27007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.7315 2.6342 1.1677 1.1677 0.9338 1.0041 1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2947.20330872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44262818
PAW double counting = 5727.97966200 -5666.55915533
entropy T*S EENTRO = 0.02818206
eigenvalues EBANDS = -562.34811485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19816538 eV
energy without entropy = -90.22634744 energy(sigma->0) = -90.20755940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3666402E-02 (-0.4873775E-03)
number of electron 49.9999880 magnetization
augmentation part 2.0527920 magnetization
Broyden mixing:
rms(total) = 0.90145E-02 rms(broyden)= 0.90016E-02
rms(prec ) = 0.16779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
3.2709 2.3378 2.3378 1.1526 1.1526 0.9519 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2948.98747256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47925492
PAW double counting = 5727.98290808 -5666.55977352
entropy T*S EENTRO = 0.02825967
eigenvalues EBANDS = -560.60694965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20183178 eV
energy without entropy = -90.23009145 energy(sigma->0) = -90.21125167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3579940E-02 (-0.1009160E-03)
number of electron 49.9999880 magnetization
augmentation part 2.0528573 magnetization
Broyden mixing:
rms(total) = 0.66437E-02 rms(broyden)= 0.66431E-02
rms(prec ) = 0.10516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7673
4.6833 2.6203 2.3077 1.1960 1.1960 1.0543 0.9422 0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.26756656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50621747
PAW double counting = 5732.98913455 -5671.56178983
entropy T*S EENTRO = 0.02821305
eigenvalues EBANDS = -559.36156168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20541172 eV
energy without entropy = -90.23362477 energy(sigma->0) = -90.21481607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2520641E-02 (-0.7633642E-04)
number of electron 49.9999880 magnetization
augmentation part 2.0533533 magnetization
Broyden mixing:
rms(total) = 0.23600E-02 rms(broyden)= 0.23549E-02
rms(prec ) = 0.47980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8164
5.4628 2.6838 2.2037 1.6490 1.1668 1.1668 0.9592 0.9592 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.58638144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49738088
PAW double counting = 5724.04256703 -5662.61521440
entropy T*S EENTRO = 0.02820154
eigenvalues EBANDS = -559.03642726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20793236 eV
energy without entropy = -90.23613391 energy(sigma->0) = -90.21733288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1806559E-02 (-0.2084639E-04)
number of electron 49.9999880 magnetization
augmentation part 2.0537172 magnetization
Broyden mixing:
rms(total) = 0.18805E-02 rms(broyden)= 0.18799E-02
rms(prec ) = 0.31424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
6.0368 2.8957 2.3971 1.9253 0.9706 0.9706 1.2044 1.2044 1.0654 0.9466
0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.54201950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48669373
PAW double counting = 5723.46193403 -5662.03374486
entropy T*S EENTRO = 0.02821163
eigenvalues EBANDS = -559.07275523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20973892 eV
energy without entropy = -90.23795055 energy(sigma->0) = -90.21914280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.8583699E-03 (-0.8890926E-05)
number of electron 49.9999880 magnetization
augmentation part 2.0539507 magnetization
Broyden mixing:
rms(total) = 0.13996E-02 rms(broyden)= 0.13993E-02
rms(prec ) = 0.20336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
6.4238 3.0581 2.5431 2.0828 1.4793 0.9717 0.9717 1.1822 1.1822 0.9888
0.9888 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.57320097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48479472
PAW double counting = 5724.79107958 -5663.36290897
entropy T*S EENTRO = 0.02821238
eigenvalues EBANDS = -559.04051531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21059729 eV
energy without entropy = -90.23880967 energy(sigma->0) = -90.22000142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3728662E-03 (-0.7163871E-05)
number of electron 49.9999880 magnetization
augmentation part 2.0534638 magnetization
Broyden mixing:
rms(total) = 0.72791E-03 rms(broyden)= 0.72677E-03
rms(prec ) = 0.10587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.0002 3.7129 2.5944 2.3015 0.9754 0.9754 1.3322 1.1415 1.1415 1.0702
1.0702 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.61741424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48706881
PAW double counting = 5726.62591900 -5665.19883061
entropy T*S EENTRO = 0.02821024
eigenvalues EBANDS = -558.99786464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21097016 eV
energy without entropy = -90.23918040 energy(sigma->0) = -90.22037357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1014341E-03 (-0.7424513E-06)
number of electron 49.9999880 magnetization
augmentation part 2.0534934 magnetization
Broyden mixing:
rms(total) = 0.48191E-03 rms(broyden)= 0.48187E-03
rms(prec ) = 0.68489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
7.4041 3.9620 2.5163 2.2895 0.9693 0.9693 1.3498 1.3498 1.2076 1.2076
1.2555 0.9369 1.0098 1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.59165684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48537603
PAW double counting = 5726.36656902 -5664.93925453
entropy T*S EENTRO = 0.02821213
eigenvalues EBANDS = -559.02225867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21107159 eV
energy without entropy = -90.23928372 energy(sigma->0) = -90.22047563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.7535604E-04 (-0.1102202E-05)
number of electron 49.9999880 magnetization
augmentation part 2.0535644 magnetization
Broyden mixing:
rms(total) = 0.18608E-03 rms(broyden)= 0.18565E-03
rms(prec ) = 0.29947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9859
7.5763 4.4767 2.6764 2.4336 2.0284 1.1232 1.1232 0.9637 0.9637 1.1794
1.1794 1.1820 0.9143 0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.58652050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48535752
PAW double counting = 5725.92733393 -5664.49992259
entropy T*S EENTRO = 0.02821455
eigenvalues EBANDS = -559.02755114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21114695 eV
energy without entropy = -90.23936150 energy(sigma->0) = -90.22055180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3838628E-04 (-0.4379996E-06)
number of electron 49.9999880 magnetization
augmentation part 2.0535570 magnetization
Broyden mixing:
rms(total) = 0.16126E-03 rms(broyden)= 0.16121E-03
rms(prec ) = 0.22488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9669
7.6883 4.6449 2.7538 2.3678 2.1043 1.2564 1.2564 0.9681 0.9681 1.1471
1.1471 1.2365 0.9228 0.9228 1.0433 1.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.58806169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48562772
PAW double counting = 5725.82023286 -5664.39286685
entropy T*S EENTRO = 0.02821306
eigenvalues EBANDS = -559.02627172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21118533 eV
energy without entropy = -90.23939839 energy(sigma->0) = -90.22058969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9059730E-05 (-0.1545467E-06)
number of electron 49.9999880 magnetization
augmentation part 2.0535570 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 976.82679009
-Hartree energ DENC = -2950.58824926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48567234
PAW double counting = 5725.83290403 -5664.40555557
entropy T*S EENTRO = 0.02821115
eigenvalues EBANDS = -559.02611836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21119439 eV
energy without entropy = -90.23940555 energy(sigma->0) = -90.22059811
--------------------------------------------------------------------------------------------------------
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 -79.6483 2 -79.5695 3 -79.6123 4 -79.4928 5 -93.0448
6 -93.0506 7 -92.9190 8 -92.7276 9 -39.6077 10 -39.5676
11 -39.6286 12 -39.6767 13 -39.5374 14 -39.3989 15 -39.6029
16 -39.4754 17 -39.5532 18 -43.9724
E-fermi : -5.7000 XC(G=0): -2.6449 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1930 2.00000
2 -23.8877 2.00000
3 -23.5770 2.00000
4 -23.2594 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.040 -0.021 0.005 0.050 0.027 -0.006
-16.753 20.557 0.051 0.027 -0.006 -0.064 -0.034 0.008
-0.040 0.051 -10.248 0.019 -0.049 12.658 -0.025 0.066
-0.021 0.027 0.019 -10.244 0.059 -0.025 12.653 -0.079
0.005 -0.006 -0.049 0.059 -10.329 0.066 -0.079 12.767
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0.027 -0.034 -0.025 12.653 -0.079 0.033 -15.548 0.106
-0.006 0.008 0.066 -0.079 12.767 -0.088 0.106 -15.700
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.139 0.071 -0.016 0.056 0.029 -0.007
0.573 0.139 0.129 0.069 -0.015 0.025 0.013 -0.003
0.139 0.129 2.286 -0.039 0.099 0.290 -0.026 0.067
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-0.007 -0.003 0.067 -0.082 0.402 0.019 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 88.01133 1106.92519 -218.11186 -30.05211 -140.07516 -649.33046
Hartree 843.64336 1508.06410 598.87456 -14.45106 -80.09139 -474.75059
E(xc) -204.32191 -203.42984 -204.46157 -0.07466 -0.25130 -0.37026
Local -1519.30160 -3160.91591 -972.08664 36.35154 209.14366 1114.71100
n-local 15.51607 15.58462 16.46974 -0.64029 0.25756 0.66986
augment 7.90789 6.30650 7.90137 0.63301 0.58661 0.18470
Kinetic 757.84071 716.64054 761.49400 8.40263 10.28197 8.09806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1711019 -3.2917406 -2.3873416 0.1690619 -0.1480554 -0.7876949
in kB -5.0806676 -5.2739522 -3.8249447 0.2708672 -0.2372111 -1.2620269
external PRESSURE = -4.7265215 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.180E+03 0.688E+02 0.485E+02 -.196E+03 -.775E+02 -.190E+01 0.163E+02 0.883E+01 0.239E-03 -.798E-03 -.361E-03
-.532E+02 -.520E+02 0.106E+03 0.387E+02 0.504E+02 -.110E+03 0.147E+02 0.192E+01 0.357E+01 0.217E-03 -.653E-04 0.266E-04
0.635E+02 0.793E+02 -.169E+03 -.586E+02 -.845E+02 0.184E+03 -.504E+01 0.525E+01 -.154E+02 0.397E-04 -.428E-03 0.168E-04
0.495E+02 -.134E+03 0.270E+02 -.194E+02 0.119E+03 -.370E+02 -.301E+02 0.149E+02 0.100E+02 0.393E-03 0.951E-04 -.276E-04
0.983E+02 0.151E+03 -.579E+00 -.101E+03 -.154E+03 0.281E+00 0.255E+01 0.227E+01 -.204E-01 0.523E-03 -.214E-03 -.309E-03
-.165E+03 0.635E+02 0.398E+02 0.169E+03 -.644E+02 -.404E+02 -.385E+01 0.100E+01 0.488E+00 -.264E-03 -.532E-03 0.224E-04
0.971E+02 -.685E+02 -.153E+03 -.979E+02 0.710E+02 0.155E+03 0.813E+00 -.247E+01 -.205E+01 0.644E-04 -.833E-04 -.513E-04
-.552E+02 -.145E+03 0.489E+02 0.563E+02 0.149E+03 -.501E+02 -.101E+01 -.402E+01 0.121E+01 0.419E-04 0.176E-03 -.146E-04
0.535E+01 0.443E+02 -.253E+02 -.511E+01 -.470E+02 0.270E+02 -.229E+00 0.267E+01 -.171E+01 0.813E-05 -.799E-04 -.313E-04
0.424E+02 0.190E+02 0.295E+02 -.448E+02 -.192E+02 -.315E+02 0.230E+01 0.213E+00 0.213E+01 0.422E-05 -.536E-04 -.297E-04
-.305E+02 0.221E+02 0.404E+02 0.318E+02 -.233E+02 -.432E+02 -.129E+01 0.121E+01 0.267E+01 0.127E-04 -.951E-04 0.310E-04
-.451E+02 0.678E+01 -.270E+02 0.472E+02 -.670E+01 0.294E+02 -.219E+01 -.645E-01 -.226E+01 0.129E-04 -.544E-04 -.432E-04
0.473E+02 -.933E+01 -.200E+02 -.503E+02 0.953E+01 0.205E+02 0.306E+01 -.254E+00 -.483E+00 -.984E-04 -.215E-04 0.304E-04
-.138E+02 -.201E+02 -.471E+02 0.156E+02 0.210E+02 0.497E+02 -.183E+01 -.993E+00 -.247E+01 0.413E-04 0.426E-04 0.453E-04
0.182E+02 -.368E+02 0.145E+02 -.205E+02 0.381E+02 -.143E+02 0.260E+01 -.147E+01 -.276E+00 0.615E-04 0.986E-04 0.217E-04
-.185E+02 -.198E+02 0.383E+02 0.196E+02 0.204E+02 -.409E+02 -.107E+01 -.620E+00 0.277E+01 0.858E-05 0.787E-04 0.299E-04
-.319E+02 -.259E+02 -.200E+02 0.335E+02 0.268E+02 0.218E+02 -.187E+01 -.101E+01 -.207E+01 -.790E-04 0.419E-04 -.598E-04
0.583E+02 -.833E+02 0.398E+02 -.625E+02 0.898E+02 -.434E+02 0.404E+01 -.645E+01 0.367E+01 0.430E-04 0.851E-04 0.468E-05
-----------------------------------------------------------------------------------------------
0.204E+02 -.283E+02 -.858E+01 0.711E-14 -.142E-12 0.711E-13 -.204E+02 0.283E+02 0.859E+01 0.127E-02 -.181E-02 -.699E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64126 2.46679 4.85730 0.019943 0.022143 0.148547
5.33754 4.95783 4.12697 0.116558 0.312402 -0.070174
3.04197 3.53465 6.77698 -0.169509 0.072601 0.257157
3.05964 5.92422 5.71681 -0.036922 0.023454 0.043931
3.25685 2.30545 5.73537 0.092581 -0.263967 -0.318804
5.88077 3.44513 4.42648 -0.021982 0.150919 -0.103630
2.60090 5.09244 7.06287 0.033818 0.039755 -0.142869
5.51434 6.60145 4.00241 0.080285 0.004033 0.020061
3.36241 1.05383 6.53032 0.019623 -0.010635 0.017859
2.15217 2.21011 4.73927 -0.081473 0.055781 0.066915
6.47643 2.88678 3.19043 0.006359 -0.068366 -0.134513
6.91084 3.48021 5.49982 -0.011485 0.024005 0.137833
1.12805 5.21398 7.29635 0.106340 -0.058312 0.028234
3.42313 5.54579 8.20655 -0.075838 0.000690 0.168080
4.20729 7.33258 4.13072 0.311586 -0.130608 -0.136487
6.05544 6.90636 2.63373 0.032309 -0.044461 0.160359
6.47549 7.10873 5.05921 -0.243428 -0.142401 -0.244300
2.57633 6.65885 5.31898 -0.178765 0.012965 0.101799
-----------------------------------------------------------------------------------
total drift: 0.013395 -0.002650 0.004156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2111943934 eV
energy without entropy= -90.2394055454 energy(sigma->0) = -90.22059811
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.232 2.974 0.004 4.211
3 1.234 2.985 0.005 4.224
4 1.241 2.966 0.010 4.216
5 0.671 0.961 0.313 1.944
6 0.669 0.963 0.314 1.946
7 0.674 0.961 0.302 1.937
8 0.682 0.956 0.196 1.834
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 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.148 0.001 0.000 0.148
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
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): 157.735
User time (sec): 156.955
System time (sec): 0.780
Elapsed time (sec): 157.872
Maximum memory used (kb): 888404.
Average memory used (kb): N/A
Minor page faults: 174945
Major page faults: 0
Voluntary context switches: 2235