./iterations/neb0_image08_iter256_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 08:27:14
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 0.473 0.222 0.494- 5 1.64 6 1.64
2 0.590 0.455 0.425- 8 1.64 6 1.64
3 0.315 0.351 0.671- 7 1.64 5 1.64
4 0.369 0.572 0.527- 8 1.64 7 1.65
5 0.332 0.217 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.295 0.453- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.514 0.665- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.509 0.596 0.446- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.099 0.667- 5 1.48
10 0.221 0.211 0.478- 5 1.49
11 0.663 0.232 0.328- 6 1.48
12 0.711 0.280 0.565- 6 1.49
13 0.156 0.552 0.658- 7 1.49
14 0.367 0.570 0.785- 7 1.49
15 0.313 0.916 0.475- 18 0.76
16 0.473 0.652 0.313- 8 1.49
17 0.597 0.688 0.525- 8 1.49
18 0.275 0.850 0.478- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472723590 0.221577920 0.493773220
0.589778710 0.454659100 0.424784290
0.315284920 0.350998160 0.671410890
0.368722150 0.572007810 0.527237110
0.331730930 0.217232990 0.577395610
0.613700010 0.294768400 0.452831680
0.299329120 0.514359820 0.664929660
0.509486830 0.596159850 0.445949830
0.333730390 0.099195040 0.667130860
0.220842590 0.210579400 0.478415850
0.663346570 0.231990990 0.327763560
0.711016870 0.280095290 0.564751560
0.155755180 0.552437130 0.658290790
0.367357550 0.570264020 0.785123580
0.312835100 0.915862310 0.475057630
0.473029870 0.652138920 0.313181480
0.596755440 0.687928200 0.524744440
0.274660420 0.850262530 0.478285720
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)
0.47272359 0.22157792 0.49377322
0.58977871 0.45465910 0.42478429
0.31528492 0.35099816 0.67141089
0.36872215 0.57200781 0.52723711
0.33173093 0.21723299 0.57739561
0.61370001 0.29476840 0.45283168
0.29932912 0.51435982 0.66492966
0.50948683 0.59615985 0.44594983
0.33373039 0.09919504 0.66713086
0.22084259 0.21057940 0.47841585
0.66334657 0.23199099 0.32776356
0.71101687 0.28009529 0.56475156
0.15575518 0.55243713 0.65829079
0.36735755 0.57026402 0.78512358
0.31283510 0.91586231 0.47505763
0.47302987 0.65213892 0.31318148
0.59675544 0.68792820 0.52474444
0.27466042 0.85026253 0.47828572
position of ions in cartesian coordinates (Angst):
4.72723590 2.21577920 4.93773220
5.89778710 4.54659100 4.24784290
3.15284920 3.50998160 6.71410890
3.68722150 5.72007810 5.27237110
3.31730930 2.17232990 5.77395610
6.13700010 2.94768400 4.52831680
2.99329120 5.14359820 6.64929660
5.09486830 5.96159850 4.45949830
3.33730390 0.99195040 6.67130860
2.20842590 2.10579400 4.78415850
6.63346570 2.31990990 3.27763560
7.11016870 2.80095290 5.64751560
1.55755180 5.52437130 6.58290790
3.67357550 5.70264020 7.85123580
3.12835100 9.15862310 4.75057630
4.73029870 6.52138920 3.13181480
5.96755440 6.87928200 5.24744440
2.74660420 8.50262530 4.78285720
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 4062 (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) : 0.3743237E+03 (-0.1428263E+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 = 1079.89108461
-Hartree energ DENC = -2870.88320970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08509643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00505555
eigenvalues EBANDS = -267.49915121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.32369367 eV
energy without entropy = 374.31863813 energy(sigma->0) = 374.32200849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3703550E+03 (-0.3579828E+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 = 1079.89108461
-Hartree energ DENC = -2870.88320970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08509643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00182886
eigenvalues EBANDS = -637.85092911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.96868908 eV
energy without entropy = 3.96686022 energy(sigma->0) = 3.96807946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1005165E+03 (-0.1001892E+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 = 1079.89108461
-Hartree energ DENC = -2870.88320970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08509643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01391428
eigenvalues EBANDS = -738.37951089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54780727 eV
energy without entropy = -96.56172156 energy(sigma->0) = -96.55244537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4707361E+01 (-0.4695401E+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 = 1079.89108461
-Hartree energ DENC = -2870.88320970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08509643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01727985
eigenvalues EBANDS = -743.09023710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25516792 eV
energy without entropy = -101.27244777 energy(sigma->0) = -101.26092787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9262386E-01 (-0.9257359E-01)
number of electron 49.9999963 magnetization
augmentation part 2.7052732 magnetization
Broyden mixing:
rms(total) = 0.22745E+01 rms(broyden)= 0.22736E+01
rms(prec ) = 0.27774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -2870.88320970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08509643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01697175
eigenvalues EBANDS = -743.18255286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34779178 eV
energy without entropy = -101.36476353 energy(sigma->0) = -101.35344903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8694714E+01 (-0.3101073E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1374588 magnetization
Broyden mixing:
rms(total) = 0.11901E+01 rms(broyden)= 0.11897E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -2973.13092126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92846831
PAW double counting = 3163.33057217 -3101.73182446
entropy T*S EENTRO = 0.01938155
eigenvalues EBANDS = -637.59499020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65307808 eV
energy without entropy = -92.67245962 energy(sigma->0) = -92.65953859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8609294E+00 (-0.1726177E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0505703 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47958E+00
rms(prec ) = 0.58281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1168 1.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -2999.76122972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11837287
PAW double counting = 4889.89443743 -4828.42739901
entropy T*S EENTRO = 0.01662928
eigenvalues EBANDS = -612.15919530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79214865 eV
energy without entropy = -91.80877793 energy(sigma->0) = -91.79769174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3733209E+00 (-0.5364265E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0692625 magnetization
Broyden mixing:
rms(total) = 0.16250E+00 rms(broyden)= 0.16248E+00
rms(prec ) = 0.22117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1944 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3015.29987803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41564962
PAW double counting = 5663.27232320 -5601.81803805
entropy T*S EENTRO = 0.01456564
eigenvalues EBANDS = -597.52968593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41882773 eV
energy without entropy = -91.43339337 energy(sigma->0) = -91.42368294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8109310E-01 (-0.1312757E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0716158 magnetization
Broyden mixing:
rms(total) = 0.41888E-01 rms(broyden)= 0.41867E-01
rms(prec ) = 0.84427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
2.4441 1.0978 1.0978 1.6801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3030.99426492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41802206
PAW double counting = 5966.20729376 -5904.80640640
entropy T*S EENTRO = 0.01440355
eigenvalues EBANDS = -582.70301848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33773462 eV
energy without entropy = -91.35213818 energy(sigma->0) = -91.34253581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8318388E-02 (-0.4452576E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0610229 magnetization
Broyden mixing:
rms(total) = 0.30101E-01 rms(broyden)= 0.30090E-01
rms(prec ) = 0.52619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.5002 2.5002 0.9518 1.1638 1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3040.89870733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80884169
PAW double counting = 5978.95054525 -5917.56473230
entropy T*S EENTRO = 0.01484917
eigenvalues EBANDS = -573.16644853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32941624 eV
energy without entropy = -91.34426541 energy(sigma->0) = -91.33436596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4813204E-02 (-0.1376838E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0686893 magnetization
Broyden mixing:
rms(total) = 0.15034E-01 rms(broyden)= 0.15025E-01
rms(prec ) = 0.29718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
2.8393 1.9863 1.9863 0.9380 1.1470 1.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3042.05461878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70818917
PAW double counting = 5894.25441226 -5832.81998267
entropy T*S EENTRO = 0.01485256
eigenvalues EBANDS = -571.96331777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33422944 eV
energy without entropy = -91.34908200 energy(sigma->0) = -91.33918029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2908882E-02 (-0.2712435E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0689501 magnetization
Broyden mixing:
rms(total) = 0.11446E-01 rms(broyden)= 0.11446E-01
rms(prec ) = 0.19344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
3.8400 2.5355 2.1502 1.1663 1.1663 0.9379 1.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3044.99699893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80875009
PAW double counting = 5915.57042010 -5854.13412821
entropy T*S EENTRO = 0.01484041
eigenvalues EBANDS = -569.12625759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33713832 eV
energy without entropy = -91.35197873 energy(sigma->0) = -91.34208513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3813978E-02 (-0.2835195E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0648894 magnetization
Broyden mixing:
rms(total) = 0.57922E-02 rms(broyden)= 0.57860E-02
rms(prec ) = 0.95243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
4.2798 2.4254 2.3151 1.4013 0.9686 1.0473 1.1414 1.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3046.98438210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84433735
PAW double counting = 5923.00025540 -5861.56885561
entropy T*S EENTRO = 0.01493806
eigenvalues EBANDS = -567.17348121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34095230 eV
energy without entropy = -91.35589036 energy(sigma->0) = -91.34593165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3113780E-02 (-0.8091324E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0665423 magnetization
Broyden mixing:
rms(total) = 0.23292E-02 rms(broyden)= 0.23267E-02
rms(prec ) = 0.46068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
5.8364 2.7377 2.3587 1.7778 1.1081 1.1081 0.9325 1.0365 1.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3047.11259692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82810893
PAW double counting = 5920.35353735 -5858.91870522
entropy T*S EENTRO = 0.01498827
eigenvalues EBANDS = -567.03563428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34406608 eV
energy without entropy = -91.35905435 energy(sigma->0) = -91.34906217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1528114E-02 (-0.1650060E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0663596 magnetization
Broyden mixing:
rms(total) = 0.17367E-02 rms(broyden)= 0.17363E-02
rms(prec ) = 0.30416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9546
6.1279 2.7635 2.1533 2.1533 0.9590 0.9590 1.1472 1.1472 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3047.31492652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83032124
PAW double counting = 5921.71357633 -5860.28077460
entropy T*S EENTRO = 0.01499050
eigenvalues EBANDS = -566.83501695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34559419 eV
energy without entropy = -91.36058469 energy(sigma->0) = -91.35059103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9844654E-03 (-0.1170710E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0665722 magnetization
Broyden mixing:
rms(total) = 0.95640E-03 rms(broyden)= 0.95548E-03
rms(prec ) = 0.17214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0676
6.9821 3.3938 2.5706 2.0242 1.5003 0.9447 0.9447 1.1411 1.1411 1.0503
1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3047.24101994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82328377
PAW double counting = 5918.66515709 -5857.23097627
entropy T*S EENTRO = 0.01495353
eigenvalues EBANDS = -566.90421265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34657866 eV
energy without entropy = -91.36153219 energy(sigma->0) = -91.35156317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4605654E-03 (-0.4450577E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0663726 magnetization
Broyden mixing:
rms(total) = 0.10010E-02 rms(broyden)= 0.10007E-02
rms(prec ) = 0.13425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.1181 3.5107 2.5730 2.1033 1.7591 1.0012 1.0012 1.1403 1.1403 0.8983
0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3047.27247609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82531900
PAW double counting = 5920.15130110 -5858.71770688
entropy T*S EENTRO = 0.01495718
eigenvalues EBANDS = -566.87466935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34703923 eV
energy without entropy = -91.36199641 energy(sigma->0) = -91.35202495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1183186E-03 (-0.1012027E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0663541 magnetization
Broyden mixing:
rms(total) = 0.46451E-03 rms(broyden)= 0.46437E-03
rms(prec ) = 0.66300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1258
7.5540 4.3141 2.5840 2.5840 1.8083 1.1375 1.1375 1.1652 1.1652 1.2785
0.9523 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3047.24929083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82424413
PAW double counting = 5919.16497371 -5857.73117276
entropy T*S EENTRO = 0.01497109
eigenvalues EBANDS = -566.89711870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34715754 eV
energy without entropy = -91.36212864 energy(sigma->0) = -91.35214791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1146888E-03 (-0.2329607E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0663139 magnetization
Broyden mixing:
rms(total) = 0.49861E-03 rms(broyden)= 0.49814E-03
rms(prec ) = 0.64028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0594
7.6333 4.4536 2.5718 2.5718 1.8148 1.1528 1.1528 1.3749 1.1572 1.1572
0.9386 0.9386 0.9573 0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3047.23017983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82356612
PAW double counting = 5918.79190603 -5857.35810706
entropy T*S EENTRO = 0.01498097
eigenvalues EBANDS = -566.91567428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34727223 eV
energy without entropy = -91.36225320 energy(sigma->0) = -91.35226589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9555639E-05 (-0.1769387E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0663139 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89108461
-Hartree energ DENC = -3047.23966816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82412166
PAW double counting = 5919.17865093 -5857.74497982
entropy T*S EENTRO = 0.01497223
eigenvalues EBANDS = -566.90661444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34728179 eV
energy without entropy = -91.36225402 energy(sigma->0) = -91.35227253
--------------------------------------------------------------------------------------------------------
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 -79.7007 2 -79.7091 3 -79.7317 4 -79.7246 5 -93.1346
6 -93.1513 7 -93.1699 8 -93.1477 9 -39.6905 10 -39.6616
11 -39.6828 12 -39.6417 13 -39.7145 14 -39.7173 15 -40.3927
16 -39.6790 17 -39.6453 18 -40.3908
E-fermi : -5.7064 XC(G=0): -2.5945 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3332 2.00000
2 -23.8058 2.00000
3 -23.7875 2.00000
4 -23.2415 2.00000
5 -14.3259 2.00000
6 -13.0939 2.00000
7 -13.0829 2.00000
8 -11.1023 2.00000
9 -10.2693 2.00000
10 -9.6018 2.00000
11 -9.3098 2.00000
12 -9.2158 2.00000
13 -9.1516 2.00000
14 -9.0640 2.00000
15 -8.7556 2.00000
16 -8.6281 2.00000
17 -8.1827 2.00000
18 -7.5755 2.00000
19 -7.5500 2.00000
20 -7.2419 2.00000
21 -7.0593 2.00000
22 -6.8483 2.00000
23 -6.1845 2.00372
24 -6.1581 2.00635
25 -5.8689 1.98631
26 0.1651 0.00000
27 0.3865 0.00000
28 0.5506 0.00000
29 0.5614 0.00000
30 0.7359 0.00000
31 1.3089 0.00000
32 1.3716 0.00000
33 1.5250 0.00000
34 1.5619 0.00000
35 1.7338 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3337 2.00000
2 -23.8064 2.00000
3 -23.7880 2.00000
4 -23.2420 2.00000
5 -14.3262 2.00000
6 -13.0943 2.00000
7 -13.0831 2.00000
8 -11.1028 2.00000
9 -10.2676 2.00000
10 -9.6037 2.00000
11 -9.3093 2.00000
12 -9.2178 2.00000
13 -9.1520 2.00000
14 -9.0644 2.00000
15 -8.7556 2.00000
16 -8.6287 2.00000
17 -8.1836 2.00000
18 -7.5768 2.00000
19 -7.5507 2.00000
20 -7.2424 2.00000
21 -7.0598 2.00000
22 -6.8493 2.00000
23 -6.1846 2.00371
24 -6.1577 2.00640
25 -5.8742 1.99879
26 0.3019 0.00000
27 0.3495 0.00000
28 0.5044 0.00000
29 0.7202 0.00000
30 0.7437 0.00000
31 0.9793 0.00000
32 1.3730 0.00000
33 1.5531 0.00000
34 1.6517 0.00000
35 1.7183 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3338 2.00000
2 -23.8062 2.00000
3 -23.7879 2.00000
4 -23.2420 2.00000
5 -14.3256 2.00000
6 -13.0957 2.00000
7 -13.0833 2.00000
8 -11.1019 2.00000
9 -10.2334 2.00000
10 -9.5972 2.00000
11 -9.4507 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.033 -0.021 -0.000 0.041 0.026 0.000
-16.766 20.573 0.042 0.027 0.000 -0.053 -0.034 -0.000
-0.033 0.042 -10.243 0.010 -0.037 12.652 -0.014 0.050
-0.021 0.027 0.010 -10.249 0.061 -0.014 12.660 -0.081
-0.000 0.000 -0.037 0.061 -10.357 0.050 -0.081 12.805
0.041 -0.053 12.652 -0.014 0.050 -15.547 0.018 -0.067
0.026 -0.034 -0.014 12.660 -0.081 0.018 -15.557 0.109
0.000 -0.000 0.050 -0.081 12.805 -0.067 0.109 -15.752
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.116 0.072 -0.001 0.047 0.029 -0.000
0.580 0.140 0.107 0.067 0.000 0.021 0.013 -0.000
0.116 0.107 2.256 -0.026 0.074 0.271 -0.015 0.051
0.072 0.067 -0.026 2.290 -0.118 -0.015 0.283 -0.082
-0.001 0.000 0.074 -0.118 2.492 0.051 -0.082 0.429
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0.029 0.013 -0.015 0.283 -0.082 -0.005 0.041 -0.023
-0.000 -0.000 0.051 -0.082 0.429 0.014 -0.023 0.082
------------------------ 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 265.28812 1216.69537 -402.09447 -47.01828 -59.63124 -702.98773
Hartree 931.80010 1667.49126 447.95674 -38.63868 -41.42561 -457.54370
E(xc) -204.50060 -203.95306 -204.94394 0.07274 -0.04522 -0.59685
Local -1772.85124 -3440.80790 -639.20732 88.13120 99.22585 1137.48561
n-local 14.68857 13.83386 15.54952 -0.69522 0.15137 0.98401
augment 7.56236 7.02928 8.06596 0.03143 0.04405 0.72235
Kinetic 747.54515 729.44728 764.09280 -1.84614 1.70601 21.53057
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9344884 -2.7308604 -3.0476645 0.0370585 0.0251976 -0.4057431
in kB -4.7015708 -4.3753226 -4.8828989 0.0593742 0.0403710 -0.6500724
external PRESSURE = -4.6532641 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.179E+03 0.640E+02 0.313E+02 -.192E+03 -.725E+02 0.821E-01 0.134E+02 0.852E+01 -.294E-03 -.901E-03 -.144E-03
-.166E+03 -.532E+02 0.117E+03 0.177E+03 0.567E+02 -.127E+03 -.109E+02 -.349E+01 0.970E+01 -.232E-03 0.806E-04 -.146E-03
0.953E+02 0.575E+02 -.190E+03 -.951E+02 -.634E+02 0.210E+03 -.293E+00 0.592E+01 -.195E+02 0.313E-03 -.349E-03 0.129E-02
0.103E+03 -.147E+03 0.427E+02 -.117E+03 0.154E+03 -.538E+02 0.142E+02 -.651E+01 0.112E+02 -.360E-03 0.417E-03 0.231E-03
0.113E+03 0.142E+03 -.141E+02 -.115E+03 -.144E+03 0.138E+02 0.240E+01 0.240E+01 0.191E+00 0.220E-03 0.476E-03 0.617E-03
-.165E+03 0.884E+02 0.392E+02 0.168E+03 -.900E+02 -.393E+02 -.305E+01 0.167E+01 0.647E-01 -.256E-03 -.125E-02 0.205E-03
0.101E+03 -.983E+02 -.134E+03 -.102E+03 0.100E+03 0.136E+03 0.131E+01 -.178E+01 -.207E+01 0.998E-04 -.710E-03 0.407E-03
-.664E+02 -.156E+03 0.737E+02 0.672E+02 0.159E+03 -.744E+02 -.808E+00 -.310E+01 0.713E+00 -.640E-03 0.113E-02 0.150E-03
0.886E+01 0.409E+02 -.310E+02 -.883E+01 -.435E+02 0.330E+02 -.483E-01 0.257E+01 -.195E+01 -.113E-04 -.139E-03 0.107E-03
0.440E+02 0.163E+02 0.287E+02 -.463E+02 -.165E+02 -.308E+02 0.236E+01 0.148E+00 0.212E+01 -.633E-04 -.316E-04 -.197E-04
-.280E+02 0.250E+02 0.410E+02 0.291E+02 -.264E+02 -.437E+02 -.107E+01 0.136E+01 0.271E+01 0.647E-04 -.188E-03 -.231E-03
-.435E+02 0.133E+02 -.289E+02 0.456E+02 -.136E+02 0.313E+02 -.206E+01 0.311E+00 -.237E+01 0.907E-04 -.469E-04 0.193E-03
0.496E+02 -.188E+02 -.109E+02 -.527E+02 0.196E+02 0.108E+02 0.308E+01 -.828E+00 0.157E+00 -.758E-04 0.153E-04 0.145E-03
-.940E+01 -.245E+02 -.483E+02 0.108E+02 0.257E+02 0.509E+02 -.144E+01 -.118E+01 -.256E+01 0.359E-04 0.694E-04 0.136E-03
-.630E+00 -.143E+02 0.721E+01 0.296E+01 0.183E+02 -.742E+01 -.247E+01 -.424E+01 0.215E+00 0.161E-03 0.423E-04 0.545E-04
0.392E+01 -.277E+02 0.470E+02 -.467E+01 0.289E+02 -.498E+02 0.802E+00 -.121E+01 0.286E+01 -.239E-04 0.185E-03 -.172E-03
-.338E+02 -.378E+02 -.163E+02 0.356E+02 0.398E+02 0.180E+02 -.184E+01 -.194E+01 -.167E+01 -.722E-04 0.193E-03 0.841E-04
0.226E+02 0.830E+01 0.486E+01 -.249E+02 -.123E+02 -.468E+01 0.248E+01 0.426E+01 -.207E+00 0.115E-03 -.408E-04 0.686E-04
-----------------------------------------------------------------------------------------------
-.274E+01 -.775E+01 -.810E+01 0.160E-12 -.533E-14 0.355E-14 0.272E+01 0.773E+01 0.809E+01 -.929E-03 -.104E-02 0.298E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72724 2.21578 4.93773 0.042937 -0.066293 -0.033051
5.89779 4.54659 4.24784 0.030409 0.029399 -0.047530
3.15285 3.50998 6.71411 -0.055295 -0.001754 0.074693
3.68722 5.72008 5.27237 -0.035289 0.016380 0.090628
3.31731 2.17233 5.77396 0.041749 -0.016572 -0.027556
6.13700 2.94768 4.52832 -0.060133 0.048702 0.020364
2.99329 5.14360 6.64930 0.009281 0.085828 -0.075496
5.09487 5.96160 4.45950 0.054570 -0.003240 0.010323
3.33730 0.99195 6.67131 -0.014386 -0.009117 0.038089
2.20843 2.10579 4.78416 -0.034212 -0.007762 0.003464
6.63347 2.31991 3.27764 0.000838 0.002608 -0.001025
7.11017 2.80095 5.64752 -0.003076 0.000865 -0.014896
1.55755 5.52437 6.58291 -0.001766 -0.039521 0.046819
3.67358 5.70264 7.85124 -0.021204 -0.001345 -0.028763
3.12835 9.15862 4.75058 -0.140942 -0.252121 0.000603
4.73030 6.52139 3.13181 0.057956 -0.015293 0.010214
5.96755 6.87928 5.24744 -0.011472 -0.009270 -0.043395
2.74660 8.50263 4.78286 0.140034 0.238506 -0.023484
-----------------------------------------------------------------------------------
total drift: -0.015106 -0.024163 -0.001918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3472817882 eV
energy without entropy= -91.3622540164 energy(sigma->0) = -91.35227253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.233 2.981 0.004 4.219
3 1.237 2.973 0.005 4.215
4 1.237 2.973 0.005 4.215
5 0.673 0.958 0.309 1.940
6 0.671 0.954 0.309 1.934
7 0.673 0.957 0.305 1.935
8 0.672 0.955 0.307 1.934
9 0.153 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 0.152
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 148.780
User time (sec): 147.532
System time (sec): 1.248
Elapsed time (sec): 149.083
Maximum memory used (kb): 883136.
Average memory used (kb): N/A
Minor page faults: 158695
Major page faults: 0
Voluntary context switches: 3540