./iterations/neb0_image09_iter45_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:34:17
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 0.212 0.494- 5 1.64 6 1.65
2 0.560 0.451 0.402- 6 1.64 8 1.64
3 0.330 0.355 0.675- 7 1.64 5 1.65
4 0.367 0.586 0.539- 7 1.63 8 1.66
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.297 0.516 0.669- 14 1.49 13 1.49 4 1.63 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.341 0.104 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.325- 6 1.48
12 0.702 0.308 0.555- 6 1.49
13 0.149 0.538 0.657- 7 1.49
14 0.350 0.576 0.794- 7 1.49
15 0.324 0.878 0.412-
16 0.479 0.676 0.328- 8 1.48
17 0.610 0.665 0.536- 8 1.49
18 0.307 0.852 0.483-
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)
0.471920380 0.212002070 0.494296530
0.559794090 0.451233990 0.402063490
0.329629920 0.355491530 0.674632250
0.366997950 0.585732300 0.538849960
0.336183450 0.216015290 0.586105920
0.602720760 0.298929220 0.445026990
0.296527840 0.516319890 0.668865030
0.507454520 0.599292160 0.450798600
0.341102180 0.103576130 0.682653080
0.217675120 0.208713790 0.496165800
0.658424420 0.231208820 0.325384680
0.702460580 0.308091200 0.555489250
0.149427180 0.537927730 0.656977920
0.349848950 0.576463920 0.794455840
0.323734060 0.878152340 0.412141060
0.478735480 0.676390840 0.327870680
0.610201730 0.664629940 0.536417560
0.307247560 0.852346780 0.482863360
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)
0.47192038 0.21200207 0.49429653
0.55979409 0.45123399 0.40206349
0.32962992 0.35549153 0.67463225
0.36699795 0.58573230 0.53884996
0.33618345 0.21601529 0.58610592
0.60272076 0.29892922 0.44502699
0.29652784 0.51631989 0.66886503
0.50745452 0.59929216 0.45079860
0.34110218 0.10357613 0.68265308
0.21767512 0.20871379 0.49616580
0.65842442 0.23120882 0.32538468
0.70246058 0.30809120 0.55548925
0.14942718 0.53792773 0.65697792
0.34984895 0.57646392 0.79445584
0.32373406 0.87815234 0.41214106
0.47873548 0.67639084 0.32787068
0.61020173 0.66462994 0.53641756
0.30724756 0.85234678 0.48286336
position of ions in cartesian coordinates (Angst):
4.71920380 2.12002070 4.94296530
5.59794090 4.51233990 4.02063490
3.29629920 3.55491530 6.74632250
3.66997950 5.85732300 5.38849960
3.36183450 2.16015290 5.86105920
6.02720760 2.98929220 4.45026990
2.96527840 5.16319890 6.68865030
5.07454520 5.99292160 4.50798600
3.41102180 1.03576130 6.82653080
2.17675120 2.08713790 4.96165800
6.58424420 2.31208820 3.25384680
7.02460580 3.08091200 5.55489250
1.49427180 5.37927730 6.56977920
3.49848950 5.76463920 7.94455840
3.23734060 8.78152340 4.12141060
4.78735480 6.76390840 3.27870680
6.10201730 6.64629940 5.36417560
3.07247560 8.52346780 4.82863360
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4058 (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) : 0.3743028E+03 (-0.1427722E+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 = 1076.34673374
-Hartree energ DENC = -2868.45467746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01546900
eigenvalues EBANDS = -266.38712800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.30282344 eV
energy without entropy = 374.28735445 energy(sigma->0) = 374.29766711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3717533E+03 (-0.3593545E+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 = 1076.34673374
-Hartree energ DENC = -2868.45467746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00491749
eigenvalues EBANDS = -638.12987833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.54952161 eV
energy without entropy = 2.54460412 energy(sigma->0) = 2.54788245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9916969E+02 (-0.9883490E+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 = 1076.34673374
-Hartree energ DENC = -2868.45467746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01465895
eigenvalues EBANDS = -737.30930929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62016789 eV
energy without entropy = -96.63482684 energy(sigma->0) = -96.62505420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4545042E+01 (-0.4535777E+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 = 1076.34673374
-Hartree energ DENC = -2868.45467746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01915109
eigenvalues EBANDS = -741.85884349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16520994 eV
energy without entropy = -101.18436104 energy(sigma->0) = -101.17159364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9032442E-01 (-0.9028517E-01)
number of electron 49.9999991 magnetization
augmentation part 2.6958845 magnetization
Broyden mixing:
rms(total) = 0.22627E+01 rms(broyden)= 0.22618E+01
rms(prec ) = 0.27653E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -2868.45467746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05760818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01882763
eigenvalues EBANDS = -741.94884444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25553436 eV
energy without entropy = -101.27436199 energy(sigma->0) = -101.26181024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8618238E+01 (-0.3083608E+01)
number of electron 49.9999991 magnetization
augmentation part 2.1275329 magnetization
Broyden mixing:
rms(total) = 0.11872E+01 rms(broyden)= 0.11868E+01
rms(prec ) = 0.13189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
1.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -2970.21121873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86962908
PAW double counting = 3151.09341445 -3089.47871868
entropy T*S EENTRO = 0.01780592
eigenvalues EBANDS = -636.91009288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63729590 eV
energy without entropy = -92.65510183 energy(sigma->0) = -92.64323121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8544000E+00 (-0.1702617E+00)
number of electron 49.9999991 magnetization
augmentation part 2.0412947 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.58343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1161 1.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -2996.46594793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03009510
PAW double counting = 4858.62525768 -4797.13233108
entropy T*S EENTRO = 0.01601846
eigenvalues EBANDS = -611.83787306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78289589 eV
energy without entropy = -91.79891436 energy(sigma->0) = -91.78823538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3747705E+00 (-0.5481703E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0612037 magnetization
Broyden mixing:
rms(total) = 0.16278E+00 rms(broyden)= 0.16277E+00
rms(prec ) = 0.22229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1929 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3012.03112301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32292469
PAW double counting = 5625.51886629 -5564.03438910
entropy T*S EENTRO = 0.01488699
eigenvalues EBANDS = -597.18117623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40812544 eV
energy without entropy = -91.42301243 energy(sigma->0) = -91.41308777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8275265E-01 (-0.1285024E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0627327 magnetization
Broyden mixing:
rms(total) = 0.42175E-01 rms(broyden)= 0.42154E-01
rms(prec ) = 0.85681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
2.4476 1.0943 1.0943 1.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3027.91268521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32821659
PAW double counting = 5924.69345271 -5863.26352240
entropy T*S EENTRO = 0.01490712
eigenvalues EBANDS = -582.16762652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32537278 eV
energy without entropy = -91.34027990 energy(sigma->0) = -91.33034182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9041551E-02 (-0.4386634E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0525420 magnetization
Broyden mixing:
rms(total) = 0.29883E-01 rms(broyden)= 0.29871E-01
rms(prec ) = 0.53123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
2.5148 2.5148 0.9588 1.1634 1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3037.80168171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71602569
PAW double counting = 5939.84384379 -5878.42750310
entropy T*S EENTRO = 0.01524288
eigenvalues EBANDS = -572.64414372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31633123 eV
energy without entropy = -91.33157412 energy(sigma->0) = -91.32141219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4904407E-02 (-0.1341709E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0602193 magnetization
Broyden mixing:
rms(total) = 0.15996E-01 rms(broyden)= 0.15987E-01
rms(prec ) = 0.30627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.7850 1.9683 1.9683 0.9479 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3039.14327852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61584300
PAW double counting = 5851.58711833 -5790.12191474
entropy T*S EENTRO = 0.01519653
eigenvalues EBANDS = -571.25608517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32123564 eV
energy without entropy = -91.33643217 energy(sigma->0) = -91.32630115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2774493E-02 (-0.2775260E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0597966 magnetization
Broyden mixing:
rms(total) = 0.10629E-01 rms(broyden)= 0.10629E-01
rms(prec ) = 0.19047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
3.6621 2.5346 2.0695 1.1463 1.1463 0.9723 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3042.10603692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72166281
PAW double counting = 5875.78718040 -5814.32169271
entropy T*S EENTRO = 0.01513700
eigenvalues EBANDS = -568.40214564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32401013 eV
energy without entropy = -91.33914713 energy(sigma->0) = -91.32905580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3750295E-02 (-0.1684563E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0572288 magnetization
Broyden mixing:
rms(total) = 0.47122E-02 rms(broyden)= 0.47083E-02
rms(prec ) = 0.91214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
3.9163 2.3588 2.3588 0.9541 1.2246 1.2246 1.1565 1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3043.82186106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74306673
PAW double counting = 5876.64441262 -5815.17946760
entropy T*S EENTRO = 0.01515073
eigenvalues EBANDS = -566.71094678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32776043 eV
energy without entropy = -91.34291116 energy(sigma->0) = -91.33281067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3478206E-02 (-0.7366368E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0575813 magnetization
Broyden mixing:
rms(total) = 0.31945E-02 rms(broyden)= 0.31922E-02
rms(prec ) = 0.55492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9018
5.3941 2.5930 2.4195 1.5629 0.9045 1.0454 1.0454 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.30026010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74324567
PAW double counting = 5880.43070785 -5818.96595020
entropy T*S EENTRO = 0.01519619
eigenvalues EBANDS = -566.23606298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33123863 eV
energy without entropy = -91.34643482 energy(sigma->0) = -91.33630403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1218574E-02 (-0.1579790E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0569833 magnetization
Broyden mixing:
rms(total) = 0.31406E-02 rms(broyden)= 0.31400E-02
rms(prec ) = 0.46058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8753
5.8148 2.7014 2.2577 1.7653 1.1132 1.1132 0.9153 0.9153 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.53891845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74796352
PAW double counting = 5882.59209503 -5821.12942532
entropy T*S EENTRO = 0.01517340
eigenvalues EBANDS = -566.00123032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33245721 eV
energy without entropy = -91.34763061 energy(sigma->0) = -91.33751501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1024093E-02 (-0.2189953E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0573755 magnetization
Broyden mixing:
rms(total) = 0.15814E-02 rms(broyden)= 0.15794E-02
rms(prec ) = 0.26020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9900
6.8372 3.1517 2.5426 1.9203 1.1571 1.1571 1.1784 0.9371 1.0083 0.9999
0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.45875013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73923594
PAW double counting = 5878.23666785 -5816.77242421
entropy T*S EENTRO = 0.01513498
eigenvalues EBANDS = -566.07523065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33348130 eV
energy without entropy = -91.34861628 energy(sigma->0) = -91.33852629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6885263E-03 (-0.7693780E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0576750 magnetization
Broyden mixing:
rms(total) = 0.13033E-02 rms(broyden)= 0.13030E-02
rms(prec ) = 0.17534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
6.9393 3.2236 2.4721 2.1566 1.3477 1.1216 1.1216 0.9280 1.0019 1.0019
0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.42643532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73606853
PAW double counting = 5878.33051141 -5816.86612596
entropy T*S EENTRO = 0.01513988
eigenvalues EBANDS = -566.10521331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33416983 eV
energy without entropy = -91.34930971 energy(sigma->0) = -91.33921645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2287890E-03 (-0.3973705E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0578555 magnetization
Broyden mixing:
rms(total) = 0.11187E-02 rms(broyden)= 0.11181E-02
rms(prec ) = 0.14342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0272
7.2637 4.0254 2.4796 2.4796 1.8003 1.1460 1.1460 0.9392 0.9392 1.0819
1.0819 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.37036839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73255979
PAW double counting = 5876.98663960 -5815.52158202
entropy T*S EENTRO = 0.01514717
eigenvalues EBANDS = -566.15867971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33439862 eV
energy without entropy = -91.34954579 energy(sigma->0) = -91.33944767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1495624E-03 (-0.2082548E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0575964 magnetization
Broyden mixing:
rms(total) = 0.36498E-03 rms(broyden)= 0.36457E-03
rms(prec ) = 0.49803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
7.6224 4.2981 2.6906 2.4271 1.8784 0.9997 0.9997 1.1542 1.1542 0.9558
0.9949 0.9949 1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.39005292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73446651
PAW double counting = 5878.22389633 -5816.75938567
entropy T*S EENTRO = 0.01514875
eigenvalues EBANDS = -566.14050611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33454818 eV
energy without entropy = -91.34969692 energy(sigma->0) = -91.33959776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3523214E-04 (-0.5945221E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0574750 magnetization
Broyden mixing:
rms(total) = 0.18783E-03 rms(broyden)= 0.18754E-03
rms(prec ) = 0.26525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.7006 4.6225 2.6650 2.6650 1.8981 1.4956 1.0111 1.0111 1.1435 1.1435
1.0990 1.0990 0.9498 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.39618285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73506503
PAW double counting = 5878.54608722 -5817.08163756
entropy T*S EENTRO = 0.01514609
eigenvalues EBANDS = -566.13494628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33458341 eV
energy without entropy = -91.34972950 energy(sigma->0) = -91.33963211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.2317191E-04 (-0.3378844E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0574684 magnetization
Broyden mixing:
rms(total) = 0.15232E-03 rms(broyden)= 0.15221E-03
rms(prec ) = 0.19666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
7.9039 4.9452 3.0083 2.6695 2.1362 1.8646 1.0078 1.0078 1.1350 1.1350
1.0824 1.0824 0.9410 0.9410 0.9644 0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.39040968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73481214
PAW double counting = 5878.25796500 -5816.79345837
entropy T*S EENTRO = 0.01514419
eigenvalues EBANDS = -566.14054479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33460658 eV
energy without entropy = -91.34975077 energy(sigma->0) = -91.33965464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5803778E-05 (-0.1112791E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0574684 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.34673374
-Hartree energ DENC = -3044.39138068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73484540
PAW double counting = 5878.14229641 -5816.67776157
entropy T*S EENTRO = 0.01514431
eigenvalues EBANDS = -566.13964118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33461239 eV
energy without entropy = -91.34975670 energy(sigma->0) = -91.33966049
--------------------------------------------------------------------------------------------------------
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 -79.7055 2 -79.7457 3 -79.6864 4 -79.7073 5 -93.1424
6 -93.1422 7 -93.0941 8 -93.2105 9 -39.6922 10 -39.6859
11 -39.6900 12 -39.6434 13 -39.6183 14 -39.6078 15 -40.2776
16 -39.7598 17 -39.7500 18 -40.2876
E-fermi : -5.7308 XC(G=0): -2.5977 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3135 2.00000
2 -23.7937 2.00000
3 -23.7807 2.00000
4 -23.2360 2.00000
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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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-16.765 20.571 0.055 0.027 -0.004 -0.069 -0.034 0.005
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0.003 -0.004 -0.036 0.065 -10.346 0.049 -0.087 12.790
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total augmentation occupancy for first ion, spin component: 1
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0.150 0.140 2.265 -0.027 0.071 0.280 -0.018 0.050
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-0.005 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 74.57573 1261.31287 -259.54399 -79.30848 -62.25828 -723.76626
Hartree 785.86576 1707.09337 551.42833 -58.65885 -40.75177 -469.46059
E(xc) -204.52673 -203.94145 -204.62133 -0.05478 -0.08379 -0.63297
Local -1441.27238 -3528.30363 -877.29023 136.85734 99.34971 1168.99443
n-local 15.17162 14.60914 15.27811 0.05678 0.09755 0.69696
augment 7.61364 6.94366 7.87021 0.04072 0.06329 0.77646
Kinetic 751.60311 732.20942 755.87941 0.81461 3.16506 23.54343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4361946 -2.5435649 -3.4664198 -0.2526668 -0.4182347 0.1514578
in kB -5.5053931 -4.0752421 -5.5538192 -0.4048170 -0.6700862 0.2426622
external PRESSURE = -5.0448181 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.189E+03 0.594E+02 0.371E+02 -.207E+03 -.681E+02 -.120E+01 0.176E+02 0.861E+01 0.122E-03 -.273E-04 0.148E-03
-.117E+03 -.411E+02 0.166E+03 0.119E+03 0.422E+02 -.185E+03 -.174E+01 -.942E+00 0.185E+02 0.198E-03 0.163E-03 -.415E-03
0.700E+02 0.541E+02 -.189E+03 -.647E+02 -.589E+02 0.208E+03 -.527E+01 0.468E+01 -.184E+02 -.275E-04 -.104E-03 0.708E-03
0.947E+02 -.158E+03 0.237E+02 -.107E+03 0.169E+03 -.333E+02 0.129E+02 -.111E+02 0.913E+01 0.145E-05 0.309E-03 0.452E-04
0.114E+03 0.139E+03 -.268E+02 -.117E+03 -.142E+03 0.270E+02 0.227E+01 0.249E+01 0.691E-01 -.458E-03 0.427E-03 0.724E-03
-.168E+03 0.776E+02 0.404E+02 0.171E+03 -.784E+02 -.404E+02 -.347E+01 0.751E+00 0.134E-01 0.339E-03 0.543E-03 -.232E-03
0.112E+03 -.875E+02 -.131E+03 -.114E+03 0.891E+02 0.133E+03 0.144E+01 -.168E+01 -.177E+01 0.151E-03 -.493E-03 0.121E-03
-.792E+02 -.151E+03 0.566E+02 0.813E+02 0.154E+03 -.575E+02 -.248E+01 -.312E+01 0.111E+01 0.251E-04 -.191E-03 -.787E-04
0.802E+01 0.400E+02 -.332E+02 -.792E+01 -.425E+02 0.353E+02 -.116E+00 0.244E+01 -.211E+01 -.441E-04 -.215E-04 0.552E-04
0.460E+02 0.168E+02 0.245E+02 -.485E+02 -.170E+02 -.265E+02 0.251E+01 0.162E+00 0.191E+01 -.530E-04 -.777E-06 0.370E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.269E+02 -.421E+02 -.121E+01 0.147E+01 0.261E+01 0.394E-04 0.342E-06 -.523E-04
-.461E+02 0.681E+01 -.280E+02 0.481E+02 -.667E+01 0.304E+02 -.211E+01 -.198E+00 -.232E+01 0.506E-04 0.301E-04 0.289E-04
0.514E+02 -.141E+02 -.901E+01 -.544E+02 0.146E+02 0.874E+01 0.311E+01 -.463E+00 0.247E+00 -.106E-04 -.207E-04 0.503E-04
-.470E+01 -.247E+02 -.485E+02 0.582E+01 0.259E+02 0.511E+02 -.112E+01 -.127E+01 -.267E+01 0.229E-05 -.590E-05 0.331E-04
0.544E+01 -.122E+02 0.287E+02 -.457E+01 0.137E+02 -.325E+02 -.101E+01 -.159E+01 0.440E+01 0.290E-04 -.646E-05 0.380E-04
0.291E+00 -.318E+02 0.432E+02 -.960E+00 0.335E+02 -.460E+02 0.631E+00 -.169E+01 0.272E+01 0.201E-04 0.193E-04 -.203E-04
-.396E+02 -.319E+02 -.195E+02 0.419E+02 0.333E+02 0.213E+02 -.218E+01 -.140E+01 -.182E+01 -.169E-04 0.863E-05 -.159E-05
0.159E+02 -.446E+01 -.126E+02 -.168E+02 0.307E+01 0.164E+02 0.104E+01 0.163E+01 -.439E+01 0.397E-04 0.134E-04 0.108E-05
-----------------------------------------------------------------------------------------------
-.206E+01 -.785E+01 -.158E+02 -.391E-13 0.977E-14 -.497E-13 0.204E+01 0.783E+01 0.158E+02 0.406E-03 0.642E-03 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71920 2.12002 4.94297 0.150451 0.056967 -0.071501
5.59794 4.51234 4.02063 -0.047335 0.154174 -0.000922
3.29630 3.55492 6.74632 0.000183 -0.201717 -0.089780
3.66998 5.85732 5.38850 0.527399 0.155413 -0.493065
3.36183 2.16015 5.86106 -0.079521 0.167808 0.187296
6.02721 2.98929 4.45027 0.025964 -0.131740 0.027103
2.96528 5.16320 6.68865 -0.204340 -0.016041 0.295627
5.07455 5.99292 4.50799 -0.390201 -0.151346 0.205140
3.41102 1.03576 6.82653 -0.014240 -0.045106 0.002899
2.17675 2.08714 4.96166 0.005985 -0.017561 -0.001166
6.58424 2.31209 3.25385 -0.002067 0.000373 -0.005919
7.02461 3.08091 5.55489 -0.018937 -0.053058 0.022892
1.49427 5.37928 6.56978 0.063733 -0.022192 -0.023409
3.49849 5.76464 7.94456 0.004699 -0.026536 -0.048165
3.23734 8.78152 4.12141 -0.144666 -0.152434 0.577104
4.78735 6.76391 3.27871 -0.036586 0.053290 -0.007974
6.10202 6.64630 5.36418 0.044815 -0.009792 0.003768
3.07248 8.52347 4.82863 0.114664 0.239500 -0.579929
-----------------------------------------------------------------------------------
total drift: -0.015419 -0.020733 -0.012512
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3346123861 eV
energy without entropy= -91.3497566973 energy(sigma->0) = -91.33966049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
3 1.237 2.969 0.005 4.211
4 1.236 2.970 0.005 4.211
5 0.673 0.955 0.304 1.932
6 0.672 0.957 0.307 1.936
7 0.673 0.961 0.311 1.944
8 0.672 0.949 0.297 1.918
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.155
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 157.685
User time (sec): 156.861
System time (sec): 0.824
Elapsed time (sec): 157.830
Maximum memory used (kb): 885332.
Average memory used (kb): N/A
Minor page faults: 175868
Major page faults: 0
Voluntary context switches: 2139