iterations/neb0_image09_iter117_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:56:15
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 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 6 1.64 8 1.64
3 0.327 0.353 0.676- 7 1.64 5 1.65
4 0.371 0.582 0.540- 8 1.64 7 1.65
5 0.335 0.216 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.671- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.339 0.101 0.679- 5 1.49
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.48
14 0.351 0.574 0.796- 7 1.49
15 0.323 0.884 0.416- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.535- 8 1.49
18 0.304 0.852 0.481- 15 0.75
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)
0.471799870 0.214779680 0.493982340
0.561833340 0.452103990 0.400991290
0.326860030 0.353081520 0.676336660
0.370637100 0.582123440 0.539739450
0.335206100 0.216264340 0.585249410
0.603643510 0.299394650 0.444549490
0.297104740 0.514703820 0.670799850
0.507854010 0.598804990 0.451379470
0.338752620 0.100750610 0.678590030
0.217877150 0.210739330 0.493609160
0.658864660 0.231261000 0.324941650
0.702272460 0.307411440 0.556011310
0.151132330 0.538375480 0.657359020
0.351424720 0.574296270 0.795590230
0.322673290 0.883554990 0.415549230
0.476395140 0.677762170 0.329910510
0.612167910 0.664620930 0.535294650
0.303587170 0.852489330 0.481174240
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)
0.47179987 0.21477968 0.49398234
0.56183334 0.45210399 0.40099129
0.32686003 0.35308152 0.67633666
0.37063710 0.58212344 0.53973945
0.33520610 0.21626434 0.58524941
0.60364351 0.29939465 0.44454949
0.29710474 0.51470382 0.67079985
0.50785401 0.59880499 0.45137947
0.33875262 0.10075061 0.67859003
0.21787715 0.21073933 0.49360916
0.65886466 0.23126100 0.32494165
0.70227246 0.30741144 0.55601131
0.15113233 0.53837548 0.65735902
0.35142472 0.57429627 0.79559023
0.32267329 0.88355499 0.41554923
0.47639514 0.67776217 0.32991051
0.61216791 0.66462093 0.53529465
0.30358717 0.85248933 0.48117424
position of ions in cartesian coordinates (Angst):
4.71799870 2.14779680 4.93982340
5.61833340 4.52103990 4.00991290
3.26860030 3.53081520 6.76336660
3.70637100 5.82123440 5.39739450
3.35206100 2.16264340 5.85249410
6.03643510 2.99394650 4.44549490
2.97104740 5.14703820 6.70799850
5.07854010 5.98804990 4.51379470
3.38752620 1.00750610 6.78590030
2.17877150 2.10739330 4.93609160
6.58864660 2.31261000 3.24941650
7.02272460 3.07411440 5.56011310
1.51132330 5.38375480 6.57359020
3.51424720 5.74296270 7.95590230
3.22673290 8.83554990 4.15549230
4.76395140 6.77762170 3.29910510
6.12167910 6.64620930 5.35294650
3.03587170 8.52489330 4.81174240
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
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) : 0.3747627E+03 (-0.1428220E+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 = 1078.60392930
-Hartree energ DENC = -2869.71194618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09263846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01900350
eigenvalues EBANDS = -266.96570224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.76274084 eV
energy without entropy = 374.74373734 energy(sigma->0) = 374.75640634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722800E+03 (-0.3599294E+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 = 1078.60392930
-Hartree energ DENC = -2869.71194618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09263846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370243
eigenvalues EBANDS = -639.23036303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48277897 eV
energy without entropy = 2.47907654 energy(sigma->0) = 2.48154483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9920427E+02 (-0.9886972E+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 = 1078.60392930
-Hartree energ DENC = -2869.71194618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09263846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01437937
eigenvalues EBANDS = -738.44531122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72149228 eV
energy without entropy = -96.73587164 energy(sigma->0) = -96.72628540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4535198E+01 (-0.4525701E+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 = 1078.60392930
-Hartree energ DENC = -2869.71194618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09263846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01852269
eigenvalues EBANDS = -742.98465272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25669045 eV
energy without entropy = -101.27521314 energy(sigma->0) = -101.26286468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8921595E-01 (-0.8917707E-01)
number of electron 50.0000053 magnetization
augmentation part 2.7004170 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27750E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -2869.71194618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09263846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818938
eigenvalues EBANDS = -743.07353536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34590640 eV
energy without entropy = -101.36409578 energy(sigma->0) = -101.35196953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8670665E+01 (-0.3088732E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1326393 magnetization
Broyden mixing:
rms(total) = 0.11926E+01 rms(broyden)= 0.11923E+01
rms(prec ) = 0.13250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -2971.80612137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92820002
PAW double counting = 3159.11380018 -3097.50758929
entropy T*S EENTRO = 0.01713674
eigenvalues EBANDS = -637.65974799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67524122 eV
energy without entropy = -92.69237796 energy(sigma->0) = -92.68095347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8707859E+00 (-0.1714388E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0461261 magnetization
Broyden mixing:
rms(total) = 0.47974E+00 rms(broyden)= 0.47967E+00
rms(prec ) = 0.58378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1126 1.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -2998.31927169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11329254
PAW double counting = 4883.21631309 -4821.73771036
entropy T*S EENTRO = 0.01516579
eigenvalues EBANDS = -612.33132515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80445528 eV
energy without entropy = -91.81962108 energy(sigma->0) = -91.80951055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769257E+00 (-0.5418031E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0648877 magnetization
Broyden mixing:
rms(total) = 0.16353E+00 rms(broyden)= 0.16351E+00
rms(prec ) = 0.22293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1953 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3014.01472538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41531994
PAW double counting = 5653.08930610 -5591.62251890
entropy T*S EENTRO = 0.01398334
eigenvalues EBANDS = -597.54797517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42752957 eV
energy without entropy = -91.44151292 energy(sigma->0) = -91.43219069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8279665E-01 (-0.1313649E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0672265 magnetization
Broyden mixing:
rms(total) = 0.42471E-01 rms(broyden)= 0.42449E-01
rms(prec ) = 0.85991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5823
2.4416 1.0967 1.0967 1.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3029.85220020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42037713
PAW double counting = 5956.63339135 -5895.21939360
entropy T*S EENTRO = 0.01395390
eigenvalues EBANDS = -582.57994200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34473292 eV
energy without entropy = -91.35868682 energy(sigma->0) = -91.34938422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8852919E-02 (-0.4599768E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0565071 magnetization
Broyden mixing:
rms(total) = 0.30416E-01 rms(broyden)= 0.30404E-01
rms(prec ) = 0.53491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
2.4792 2.4792 0.9505 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3039.89203887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81191681
PAW double counting = 5968.39254754 -5906.99376612
entropy T*S EENTRO = 0.01426913
eigenvalues EBANDS = -572.90788900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33588000 eV
energy without entropy = -91.35014914 energy(sigma->0) = -91.34063638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4393126E-02 (-0.1294503E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0638095 magnetization
Broyden mixing:
rms(total) = 0.14071E-01 rms(broyden)= 0.14063E-01
rms(prec ) = 0.29887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.8134 1.9405 1.9405 0.9508 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3041.05591378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71536955
PAW double counting = 5887.26369402 -5825.81711832
entropy T*S EENTRO = 0.01420786
eigenvalues EBANDS = -571.69959296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34027313 eV
energy without entropy = -91.35448099 energy(sigma->0) = -91.34500908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2975363E-02 (-0.2955189E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0643411 magnetization
Broyden mixing:
rms(total) = 0.11552E-01 rms(broyden)= 0.11551E-01
rms(prec ) = 0.19715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7879
3.6471 2.5625 2.0057 0.9749 1.0233 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3044.10801535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81418791
PAW double counting = 5903.54124938 -5842.09151676
entropy T*S EENTRO = 0.01418228
eigenvalues EBANDS = -568.75241645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34324849 eV
energy without entropy = -91.35743077 energy(sigma->0) = -91.34797592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3871285E-02 (-0.1671565E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0615458 magnetization
Broyden mixing:
rms(total) = 0.43641E-02 rms(broyden)= 0.43601E-02
rms(prec ) = 0.87687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
4.4488 2.5513 2.1763 1.4537 0.9610 1.0216 1.1565 1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3045.78182414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83274551
PAW double counting = 5906.29569577 -5844.84784877
entropy T*S EENTRO = 0.01423228
eigenvalues EBANDS = -567.09920092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34711978 eV
energy without entropy = -91.36135206 energy(sigma->0) = -91.35186387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3318378E-02 (-0.5623580E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0613200 magnetization
Broyden mixing:
rms(total) = 0.33320E-02 rms(broyden)= 0.33302E-02
rms(prec ) = 0.54659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
5.5157 2.6622 2.3627 1.5753 0.9182 1.0712 1.0712 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.36641480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83832264
PAW double counting = 5912.01371368 -5850.56651124
entropy T*S EENTRO = 0.01426121
eigenvalues EBANDS = -566.52289014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35043816 eV
energy without entropy = -91.36469936 energy(sigma->0) = -91.35519189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1525862E-02 (-0.1286021E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0609356 magnetization
Broyden mixing:
rms(total) = 0.32565E-02 rms(broyden)= 0.32562E-02
rms(prec ) = 0.45853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
6.2785 2.8165 2.2952 2.0383 1.2098 1.2098 0.9619 0.9619 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.56411230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84214082
PAW double counting = 5913.12496246 -5851.67946061
entropy T*S EENTRO = 0.01425014
eigenvalues EBANDS = -566.32882502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35196402 eV
energy without entropy = -91.36621415 energy(sigma->0) = -91.35671406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1348795E-02 (-0.3538791E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0621604 magnetization
Broyden mixing:
rms(total) = 0.20915E-02 rms(broyden)= 0.20891E-02
rms(prec ) = 0.28304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0110
6.8617 3.2319 2.5451 1.9925 1.1566 1.1566 1.1806 0.9459 0.9459 1.0520
1.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.37548619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82616362
PAW double counting = 5904.97782503 -5843.52920402
entropy T*S EENTRO = 0.01422506
eigenvalues EBANDS = -566.50591682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35331281 eV
energy without entropy = -91.36753788 energy(sigma->0) = -91.35805450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2471086E-03 (-0.5516014E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0620511 magnetization
Broyden mixing:
rms(total) = 0.12559E-02 rms(broyden)= 0.12555E-02
rms(prec ) = 0.16464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9905
7.0764 3.4192 2.5802 2.1367 1.5082 1.1449 1.1449 1.1369 1.1369 0.9352
0.9352 0.7319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.41509624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82829631
PAW double counting = 5907.09686213 -5845.64911877
entropy T*S EENTRO = 0.01424245
eigenvalues EBANDS = -566.46782631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35355992 eV
energy without entropy = -91.36780237 energy(sigma->0) = -91.35830740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2324812E-03 (-0.4829870E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0619477 magnetization
Broyden mixing:
rms(total) = 0.11740E-02 rms(broyden)= 0.11734E-02
rms(prec ) = 0.14757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0097
7.2773 4.0527 2.5814 2.4461 1.8057 1.1471 1.1471 1.0632 1.0632 0.9034
0.8895 0.8750 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.38431562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82699696
PAW double counting = 5906.76139146 -5845.31353495
entropy T*S EENTRO = 0.01424805
eigenvalues EBANDS = -566.49765880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35379240 eV
energy without entropy = -91.36804046 energy(sigma->0) = -91.35854175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8749366E-04 (-0.8971871E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0618087 magnetization
Broyden mixing:
rms(total) = 0.57607E-03 rms(broyden)= 0.57597E-03
rms(prec ) = 0.74312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
7.6035 4.3068 2.7045 2.4091 1.9230 1.0534 1.0534 1.1520 1.1520 1.1000
1.1000 0.9443 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.38093970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82724645
PAW double counting = 5907.23858946 -5845.79092316
entropy T*S EENTRO = 0.01424430
eigenvalues EBANDS = -566.50117775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35387990 eV
energy without entropy = -91.36812420 energy(sigma->0) = -91.35862800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4015744E-04 (-0.2298330E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0617138 magnetization
Broyden mixing:
rms(total) = 0.55887E-03 rms(broyden)= 0.55799E-03
rms(prec ) = 0.72687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9932
7.7358 4.4908 2.6222 2.6222 1.8325 1.5056 0.9635 0.9635 1.1567 1.1567
1.1101 1.1101 0.9160 0.9160 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.39100340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82804963
PAW double counting = 5907.59347478 -5846.14591456
entropy T*S EENTRO = 0.01423784
eigenvalues EBANDS = -566.49184484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35392005 eV
energy without entropy = -91.36815789 energy(sigma->0) = -91.35866600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1436061E-04 (-0.3323975E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0617235 magnetization
Broyden mixing:
rms(total) = 0.29044E-03 rms(broyden)= 0.29041E-03
rms(prec ) = 0.36482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9946
7.8465 4.6957 2.6586 2.6586 2.0803 1.0037 1.0037 1.4512 1.2528 1.2528
1.1817 1.1817 0.9245 0.9245 0.9133 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.38681619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82778495
PAW double counting = 5907.78750281 -5846.33995644
entropy T*S EENTRO = 0.01424215
eigenvalues EBANDS = -566.49577219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35393441 eV
energy without entropy = -91.36817656 energy(sigma->0) = -91.35868180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.6928241E-05 (-0.3289678E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0617235 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.60392930
-Hartree energ DENC = -3046.38821130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82788247
PAW double counting = 5907.78098678 -5846.33347343
entropy T*S EENTRO = 0.01424311
eigenvalues EBANDS = -566.49444946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35394134 eV
energy without entropy = -91.36818445 energy(sigma->0) = -91.35868905
--------------------------------------------------------------------------------------------------------
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 -79.6831 2 -79.6856 3 -79.7342 4 -79.7360 5 -93.1400
6 -93.1224 7 -93.1778 8 -93.1210 9 -39.6829 10 -39.6505
11 -39.6972 12 -39.6425 13 -39.7281 14 -39.7233 15 -40.4001
16 -39.6670 17 -39.6469 18 -40.4094
E-fermi : -5.7249 XC(G=0): -2.5959 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3234 2.00000
2 -23.7941 2.00000
3 -23.7903 2.00000
4 -23.2383 2.00000
5 -14.2835 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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--------------------------------------------------------------------------------------------------------
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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-16.761 20.566 0.052 0.026 -0.003 -0.066 -0.033 0.003
-0.041 0.052 -10.246 0.013 -0.037 12.656 -0.017 0.049
-0.020 0.026 0.013 -10.253 0.065 -0.017 12.666 -0.087
0.002 -0.003 -0.037 0.065 -10.342 0.049 -0.087 12.785
0.051 -0.066 12.656 -0.017 0.049 -15.553 0.023 -0.066
0.026 -0.033 -0.017 12.666 -0.087 0.023 -15.566 0.117
-0.003 0.003 0.049 -0.087 12.785 -0.066 0.117 -15.725
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.143 0.069 -0.008 0.058 0.028 -0.003
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0.143 0.133 2.264 -0.029 0.073 0.278 -0.018 0.051
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-0.003 -0.001 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 86.52610 1243.44161 -251.36590 -66.50223 -56.56838 -733.56084
Hartree 794.29357 1694.47687 557.60971 -50.51549 -37.57930 -474.38861
E(xc) -204.64075 -204.05985 -204.72272 -0.02894 -0.10605 -0.64788
Local -1461.30005 -3498.13332 -891.44812 116.65984 90.29629 1182.84890
n-local 15.20661 14.47731 14.86538 -0.07013 0.39612 0.72608
augment 7.63014 6.98420 7.89707 0.02964 0.05436 0.79524
Kinetic 751.93901 732.84498 756.49400 0.18087 3.49459 24.14592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8123290 -2.4351421 -3.1375366 -0.2464280 -0.0123647 -0.0812036
in kB -4.5058498 -3.9015294 -5.0268900 -0.3948213 -0.0198105 -0.1301025
external PRESSURE = -4.4780897 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.188E+03 0.589E+02 0.357E+02 -.204E+03 -.672E+02 -.867E+00 0.167E+02 0.839E+01 0.427E-05 -.188E-03 -.422E-04
-.120E+03 -.418E+02 0.168E+03 0.122E+03 0.429E+02 -.187E+03 -.219E+01 -.115E+01 0.187E+02 0.226E-03 0.712E-04 -.463E-03
0.741E+02 0.555E+02 -.191E+03 -.699E+02 -.605E+02 0.210E+03 -.422E+01 0.507E+01 -.189E+02 -.722E-04 -.190E-03 0.428E-03
0.943E+02 -.156E+03 0.183E+02 -.107E+03 0.166E+03 -.265E+02 0.127E+02 -.968E+01 0.841E+01 -.845E-04 0.249E-03 0.318E-04
0.113E+03 0.141E+03 -.235E+02 -.115E+03 -.143E+03 0.234E+02 0.257E+01 0.219E+01 0.736E-02 0.283E-03 0.796E-04 -.209E-04
-.169E+03 0.787E+02 0.405E+02 0.172E+03 -.795E+02 -.404E+02 -.329E+01 0.881E+00 -.121E+00 -.355E-03 -.763E-05 -.105E-04
0.110E+03 -.905E+02 -.130E+03 -.112E+03 0.921E+02 0.132E+03 0.190E+01 -.152E+01 -.240E+01 0.996E-04 -.327E-04 0.173E-04
-.801E+02 -.154E+03 0.580E+02 0.818E+02 0.157E+03 -.587E+02 -.163E+01 -.284E+01 0.574E+00 -.819E-04 -.114E-03 0.273E-05
0.836E+01 0.405E+02 -.320E+02 -.827E+01 -.430E+02 0.340E+02 -.783E-01 0.249E+01 -.202E+01 -.202E-04 -.442E-04 0.244E-04
0.458E+02 0.165E+02 0.254E+02 -.483E+02 -.166E+02 -.273E+02 0.248E+01 0.125E+00 0.195E+01 -.137E-04 -.535E-05 0.137E-04
-.298E+02 0.256E+02 0.394E+02 0.311E+02 -.271E+02 -.420E+02 -.119E+01 0.148E+01 0.261E+01 0.179E-04 -.239E-04 -.641E-04
-.459E+02 0.717E+01 -.283E+02 0.480E+02 -.704E+01 0.307E+02 -.208E+01 -.172E+00 -.235E+01 0.272E-04 0.204E-04 0.428E-04
0.513E+02 -.150E+02 -.867E+01 -.545E+02 0.155E+02 0.835E+01 0.315E+01 -.509E+00 0.289E+00 -.364E-04 0.126E-05 0.551E-04
-.509E+01 -.247E+02 -.484E+02 0.628E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.269E+01 0.705E-05 0.346E-04 0.540E-04
0.446E+01 -.128E+02 0.278E+02 -.319E+01 0.149E+02 -.322E+02 -.128E+01 -.208E+01 0.443E+01 0.438E-04 -.188E-05 0.349E-04
0.117E+01 -.323E+02 0.428E+02 -.187E+01 0.340E+02 -.455E+02 0.687E+00 -.172E+01 0.265E+01 0.167E-04 0.500E-04 -.504E-04
-.397E+02 -.322E+02 -.191E+02 0.419E+02 0.336E+02 0.208E+02 -.220E+01 -.139E+01 -.176E+01 -.438E-05 0.231E-04 0.159E-04
0.169E+02 -.208E+01 -.121E+02 -.183E+02 -.107E-01 0.165E+02 0.130E+01 0.211E+01 -.441E+01 0.545E-04 0.160E-04 0.113E-04
-----------------------------------------------------------------------------------------------
-.466E+01 -.872E+01 -.134E+02 0.178E-13 0.114E-12 0.462E-13 0.462E+01 0.869E+01 0.134E+02 0.112E-03 -.615E-04 0.807E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71800 2.14780 4.93982 0.008522 -0.026809 0.027536
5.61833 4.52104 4.00991 0.032759 0.010196 -0.035456
3.26860 3.53082 6.76337 0.008653 0.015783 0.044696
3.70637 5.82123 5.39739 -0.161062 -0.013835 0.151313
3.35206 2.16264 5.85249 -0.008263 -0.041047 -0.019287
6.03644 2.99395 4.44549 -0.029033 -0.002320 0.004203
2.97105 5.14704 6.70800 0.065876 0.020027 -0.104244
5.07854 5.98805 4.51379 0.079786 0.014608 -0.063910
3.38753 1.00751 6.78590 0.011860 0.010661 -0.012525
2.17877 2.10739 4.93609 0.005067 -0.018156 0.000305
6.58865 2.31261 3.24942 0.010626 -0.010351 0.001622
7.02272 3.07411 5.56011 0.016780 -0.040600 0.008422
1.51132 5.38375 6.57359 -0.030287 0.018060 -0.023904
3.51425 5.74296 7.95590 0.023163 0.004014 0.016890
3.22673 8.83555 4.15549 -0.005685 0.048471 -0.006180
4.76395 6.77762 3.29911 -0.010652 0.005266 0.008333
6.12168 6.64621 5.35295 0.002190 -0.017598 -0.004880
3.03587 8.52489 4.81174 -0.020300 0.023630 0.007065
-----------------------------------------------------------------------------------
total drift: -0.042136 -0.031988 -0.008367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3539413426 eV
energy without entropy= -91.3681844533 energy(sigma->0) = -91.35868905
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.216
2 1.236 2.975 0.005 4.216
3 1.237 2.972 0.005 4.214
4 1.235 2.975 0.005 4.216
5 0.673 0.956 0.305 1.933
6 0.672 0.958 0.307 1.937
7 0.673 0.956 0.305 1.933
8 0.673 0.958 0.308 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.405
User time (sec): 158.537
System time (sec): 0.868
Elapsed time (sec): 159.778
Maximum memory used (kb): 893456.
Average memory used (kb): N/A
Minor page faults: 175063
Major page faults: 0
Voluntary context switches: 4236