./iterations/neb0_image06_iter216_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 06:34:35
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 0.475 0.227 0.486- 6 1.64 5 1.65
2 0.573 0.477 0.472- 8 1.63 6 1.63
3 0.299 0.353 0.652- 7 1.64 5 1.64
4 0.330 0.577 0.505- 7 1.66 8 1.71
5 0.331 0.217 0.565- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.608 0.319 0.459- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.285 0.516 0.653- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.487 0.614 0.448- 16 1.48 17 1.51 2 1.63 4 1.71
9 0.335 0.105 0.663- 5 1.49
10 0.224 0.198 0.463- 5 1.49
11 0.654 0.293 0.320- 6 1.48
12 0.712 0.294 0.562- 6 1.49
13 0.145 0.546 0.696- 7 1.50
14 0.381 0.577 0.747- 7 1.48
15 0.389 0.810 0.528- 18 0.76
16 0.469 0.654 0.306- 8 1.48
17 0.587 0.712 0.503- 8 1.51
18 0.323 0.782 0.504- 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)
0.475151530 0.227105240 0.486032420
0.573208700 0.477474060 0.471784550
0.299458220 0.353050290 0.652097950
0.330237600 0.576623180 0.505010260
0.330821130 0.217193970 0.565378310
0.607939700 0.319002850 0.458786850
0.285222060 0.516295410 0.652926760
0.487433120 0.613607810 0.447602420
0.335047180 0.105101820 0.663035140
0.224367650 0.198210670 0.463027580
0.653944150 0.293158540 0.320017390
0.712461820 0.294181200 0.561717030
0.145194850 0.546084670 0.696027270
0.381174250 0.577259420 0.747475210
0.388970070 0.809681220 0.527544530
0.469416050 0.654230250 0.306225250
0.587495750 0.712459240 0.502794690
0.322542100 0.781798060 0.503574490
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)
0.47515153 0.22710524 0.48603242
0.57320870 0.47747406 0.47178455
0.29945822 0.35305029 0.65209795
0.33023760 0.57662318 0.50501026
0.33082113 0.21719397 0.56537831
0.60793970 0.31900285 0.45878685
0.28522206 0.51629541 0.65292676
0.48743312 0.61360781 0.44760242
0.33504718 0.10510182 0.66303514
0.22436765 0.19821067 0.46302758
0.65394415 0.29315854 0.32001739
0.71246182 0.29418120 0.56171703
0.14519485 0.54608467 0.69602727
0.38117425 0.57725942 0.74747521
0.38897007 0.80968122 0.52754453
0.46941605 0.65423025 0.30622525
0.58749575 0.71245924 0.50279469
0.32254210 0.78179806 0.50357449
position of ions in cartesian coordinates (Angst):
4.75151530 2.27105240 4.86032420
5.73208700 4.77474060 4.71784550
2.99458220 3.53050290 6.52097950
3.30237600 5.76623180 5.05010260
3.30821130 2.17193970 5.65378310
6.07939700 3.19002850 4.58786850
2.85222060 5.16295410 6.52926760
4.87433120 6.13607810 4.47602420
3.35047180 1.05101820 6.63035140
2.24367650 1.98210670 4.63027580
6.53944150 2.93158540 3.20017390
7.12461820 2.94181200 5.61717030
1.45194850 5.46084670 6.96027270
3.81174250 5.77259420 7.47475210
3.88970070 8.09681220 5.27544530
4.69416050 6.54230250 3.06225250
5.87495750 7.12459240 5.02794690
3.22542100 7.81798060 5.03574490
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3710068E+03 (-0.1435044E+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 = 1151.63708482
-Hartree energ DENC = -2942.83711091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44589062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00650276
eigenvalues EBANDS = -270.95735750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.00682226 eV
energy without entropy = 371.01332502 energy(sigma->0) = 371.00898985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3666658E+03 (-0.3546224E+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 = 1151.63708482
-Hartree energ DENC = -2942.83711091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44589062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00180381
eigenvalues EBANDS = -637.63141823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34106810 eV
energy without entropy = 4.33926429 energy(sigma->0) = 4.34046683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9995132E+02 (-0.9960905E+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 = 1151.63708482
-Hartree energ DENC = -2942.83711091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44589062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01708851
eigenvalues EBANDS = -737.59802284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61025181 eV
energy without entropy = -95.62734032 energy(sigma->0) = -95.61594798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4756331E+01 (-0.4741768E+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 = 1151.63708482
-Hartree energ DENC = -2942.83711091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44589062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02466338
eigenvalues EBANDS = -742.36192888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36658298 eV
energy without entropy = -100.39124636 energy(sigma->0) = -100.37480411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9779599E-01 (-0.9773833E-01)
number of electron 49.9999923 magnetization
augmentation part 2.6924745 magnetization
Broyden mixing:
rms(total) = 0.22582E+01 rms(broyden)= 0.22573E+01
rms(prec ) = 0.27601E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -2942.83711091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44589062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02425686
eigenvalues EBANDS = -742.45931834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.46437897 eV
energy without entropy = -100.48863582 energy(sigma->0) = -100.47246458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8584709E+01 (-0.3046024E+01)
number of electron 49.9999933 magnetization
augmentation part 2.1264344 magnetization
Broyden mixing:
rms(total) = 0.11809E+01 rms(broyden)= 0.11806E+01
rms(prec ) = 0.13126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3044.41257315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16784338
PAW double counting = 3139.60124433 -3077.96864549
entropy T*S EENTRO = 0.01862587
eigenvalues EBANDS = -637.55840097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.87967002 eV
energy without entropy = -91.89829589 energy(sigma->0) = -91.88587864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8333356E+00 (-0.1762217E+00)
number of electron 49.9999933 magnetization
augmentation part 2.0359392 magnetization
Broyden mixing:
rms(total) = 0.48070E+00 rms(broyden)= 0.48063E+00
rms(prec ) = 0.58580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
1.1238 1.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3071.33020906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29836507
PAW double counting = 4833.90044663 -4772.39086016
entropy T*S EENTRO = 0.01642405
eigenvalues EBANDS = -611.81273700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04633445 eV
energy without entropy = -91.06275851 energy(sigma->0) = -91.05180914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3772788E+00 (-0.5540325E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0583761 magnetization
Broyden mixing:
rms(total) = 0.16631E+00 rms(broyden)= 0.16629E+00
rms(prec ) = 0.22750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1868 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3086.80455748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53468281
PAW double counting = 5566.76755320 -5505.25691634
entropy T*S EENTRO = 0.01481600
eigenvalues EBANDS = -597.19686990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66905570 eV
energy without entropy = -90.68387170 energy(sigma->0) = -90.67399437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8946552E-01 (-0.1287538E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0592459 magnetization
Broyden mixing:
rms(total) = 0.42550E-01 rms(broyden)= 0.42528E-01
rms(prec ) = 0.87200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.3872 1.0897 1.0897 1.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3103.21335763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54614925
PAW double counting = 5868.11732887 -5806.66272792
entropy T*S EENTRO = 0.01446668
eigenvalues EBANDS = -581.65368545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57959018 eV
energy without entropy = -90.59405686 energy(sigma->0) = -90.58441240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1022959E-01 (-0.3696438E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0505548 magnetization
Broyden mixing:
rms(total) = 0.28611E-01 rms(broyden)= 0.28601E-01
rms(prec ) = 0.54378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
2.5112 2.5112 0.9553 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3112.29579200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89974231
PAW double counting = 5885.09363357 -5823.65018831
entropy T*S EENTRO = 0.01464963
eigenvalues EBANDS = -572.90364181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56936059 eV
energy without entropy = -90.58401022 energy(sigma->0) = -90.57424380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4219986E-02 (-0.9638949E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0563678 magnetization
Broyden mixing:
rms(total) = 0.14793E-01 rms(broyden)= 0.14786E-01
rms(prec ) = 0.30641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
2.7126 1.7908 1.7908 0.9777 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3114.98836524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86411415
PAW double counting = 5804.19614248 -5742.71030077
entropy T*S EENTRO = 0.01474697
eigenvalues EBANDS = -570.22215420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57358058 eV
energy without entropy = -90.58832755 energy(sigma->0) = -90.57849623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2657338E-02 (-0.2465102E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0544034 magnetization
Broyden mixing:
rms(total) = 0.82062E-02 rms(broyden)= 0.82043E-02
rms(prec ) = 0.19391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
3.4727 2.5019 2.0173 1.1216 1.1216 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3117.69457386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96515844
PAW double counting = 5828.93268625 -5767.44931955
entropy T*S EENTRO = 0.01466446
eigenvalues EBANDS = -567.61708967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57623791 eV
energy without entropy = -90.59090237 energy(sigma->0) = -90.58112607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3951405E-02 (-0.1544570E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0552228 magnetization
Broyden mixing:
rms(total) = 0.65946E-02 rms(broyden)= 0.65931E-02
rms(prec ) = 0.11389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
3.5769 2.3755 2.3755 0.9391 1.1264 1.1264 1.1556 1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3119.32945120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96006606
PAW double counting = 5814.29633477 -5752.80194866
entropy T*S EENTRO = 0.01465937
eigenvalues EBANDS = -565.99208568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58018932 eV
energy without entropy = -90.59484868 energy(sigma->0) = -90.58507577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3380998E-02 (-0.1021453E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0543107 magnetization
Broyden mixing:
rms(total) = 0.38958E-02 rms(broyden)= 0.38925E-02
rms(prec ) = 0.68681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
5.2614 2.6664 2.2405 1.4103 0.9108 1.0956 1.0956 1.0415 1.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.11696655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97622575
PAW double counting = 5823.36350169 -5761.87358422
entropy T*S EENTRO = 0.01476976
eigenvalues EBANDS = -565.21975276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58357032 eV
energy without entropy = -90.59834007 energy(sigma->0) = -90.58849357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1800016E-02 (-0.2862044E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0537065 magnetization
Broyden mixing:
rms(total) = 0.39143E-02 rms(broyden)= 0.39136E-02
rms(prec ) = 0.56172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
5.9258 2.7521 2.3141 1.8451 1.1075 1.1075 0.9480 0.9480 1.0386 1.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.41475962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97821119
PAW double counting = 5826.20485142 -5764.71618080
entropy T*S EENTRO = 0.01474744
eigenvalues EBANDS = -564.92447598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58537033 eV
energy without entropy = -90.60011778 energy(sigma->0) = -90.59028615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.1462684E-02 (-0.3820460E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0539820 magnetization
Broyden mixing:
rms(total) = 0.19260E-02 rms(broyden)= 0.19237E-02
rms(prec ) = 0.29026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0053
6.7925 3.2269 2.5980 1.9658 1.2475 1.1456 1.1456 0.9599 0.8923 1.0418
1.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.41750844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97247786
PAW double counting = 5824.56767389 -5763.07823715
entropy T*S EENTRO = 0.01470089
eigenvalues EBANDS = -564.91817608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58683302 eV
energy without entropy = -90.60153391 energy(sigma->0) = -90.59173332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.7056884E-03 (-0.1152843E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0544941 magnetization
Broyden mixing:
rms(total) = 0.13081E-02 rms(broyden)= 0.13073E-02
rms(prec ) = 0.17065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
7.1277 3.4860 2.5638 2.0707 1.5301 1.1382 1.1382 0.9291 0.9894 0.9894
0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.32717107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96651372
PAW double counting = 5823.22227228 -5761.73192387
entropy T*S EENTRO = 0.01471281
eigenvalues EBANDS = -565.00417859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58753871 eV
energy without entropy = -90.60225152 energy(sigma->0) = -90.59244298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2356308E-03 (-0.2244264E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0544692 magnetization
Broyden mixing:
rms(total) = 0.88164E-03 rms(broyden)= 0.88156E-03
rms(prec ) = 0.11461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0815
7.4909 4.2304 2.6299 2.5493 1.8086 1.0352 1.0352 1.1527 1.1527 1.0668
1.0668 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.29688269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96502245
PAW double counting = 5822.73502194 -5761.24455782
entropy T*S EENTRO = 0.01470750
eigenvalues EBANDS = -565.03332172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58777434 eV
energy without entropy = -90.60248184 energy(sigma->0) = -90.59267684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.1417958E-03 (-0.2147108E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0543190 magnetization
Broyden mixing:
rms(total) = 0.25869E-03 rms(broyden)= 0.25841E-03
rms(prec ) = 0.36953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0381
7.6183 4.3463 2.5661 2.5661 1.8092 1.0196 1.0196 1.1861 1.1861 1.2060
1.1005 1.1005 0.9400 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.28669138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96493740
PAW double counting = 5823.04225698 -5761.55194160
entropy T*S EENTRO = 0.01471427
eigenvalues EBANDS = -565.04342782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58791613 eV
energy without entropy = -90.60263040 energy(sigma->0) = -90.59282089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2627628E-04 (-0.6617070E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0542774 magnetization
Broyden mixing:
rms(total) = 0.31147E-03 rms(broyden)= 0.31122E-03
rms(prec ) = 0.39660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0727
7.8245 4.7508 2.6946 2.6946 2.2203 1.7845 1.0358 1.0358 1.1507 1.1507
1.0649 1.0649 0.9023 0.9023 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.29517146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96551354
PAW double counting = 5823.45802105 -5761.96784617
entropy T*S EENTRO = 0.01471752
eigenvalues EBANDS = -565.03541290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58794241 eV
energy without entropy = -90.60265993 energy(sigma->0) = -90.59284825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1784674E-04 (-0.2487298E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0542730 magnetization
Broyden mixing:
rms(total) = 0.30253E-03 rms(broyden)= 0.30251E-03
rms(prec ) = 0.37494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
7.9432 4.8833 2.8882 2.7333 2.0034 1.9326 1.0632 1.0632 1.1308 1.1308
1.0348 1.0348 0.9363 0.8734 0.9963 0.9963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.29997556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96575643
PAW double counting = 5823.40111011 -5761.91099647
entropy T*S EENTRO = 0.01471668
eigenvalues EBANDS = -565.03080746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58796026 eV
energy without entropy = -90.60267694 energy(sigma->0) = -90.59286582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2306834E-05 (-0.5217342E-07)
number of electron 49.9999934 magnetization
augmentation part 2.0542730 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1151.63708482
-Hartree energ DENC = -3120.29784615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96561233
PAW double counting = 5823.23513700 -5761.74497304
entropy T*S EENTRO = 0.01471422
eigenvalues EBANDS = -565.03284295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58796256 eV
energy without entropy = -90.60267678 energy(sigma->0) = -90.59286730
--------------------------------------------------------------------------------------------------------
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 -79.6878 2 -79.6808 3 -79.6886 4 -79.5292 5 -93.1393
6 -93.0627 7 -93.1293 8 -93.2995 9 -39.6558 10 -39.6309
11 -39.6396 12 -39.6181 13 -39.7989 14 -39.6364 15 -40.7020
16 -39.7392 17 -39.6352 18 -40.8181
E-fermi : -5.6769 XC(G=0): -2.5632 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2976 2.00000
2 -23.7901 2.00000
3 -23.6755 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.039 -0.025 0.003 0.049 0.031 -0.004
-16.762 20.567 0.049 0.032 -0.004 -0.062 -0.040 0.005
-0.039 0.049 -10.252 0.010 -0.046 12.665 -0.013 0.061
-0.025 0.032 0.010 -10.242 0.052 -0.013 12.651 -0.069
0.003 -0.004 -0.046 0.052 -10.351 0.061 -0.069 12.797
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0.031 -0.040 -0.013 12.651 -0.069 0.018 -15.545 0.093
-0.004 0.005 0.061 -0.069 12.797 -0.083 0.093 -15.742
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.139 0.082 -0.011 0.056 0.034 -0.005
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0.139 0.126 2.276 -0.026 0.094 0.285 -0.015 0.063
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-0.005 -0.002 0.063 -0.070 0.421 0.018 -0.020 0.080
------------------------ 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 392.03277 1307.94994 -548.34778 -63.37519 -82.57445 -595.01244
Hartree 1037.18556 1738.38698 344.72244 -49.22601 -58.99717 -396.91274
E(xc) -204.36958 -203.92040 -205.08320 -0.06328 0.03866 -0.44368
Local -2001.91681 -3605.24079 -390.66401 112.04437 141.78681 976.96631
n-local 15.26050 14.18878 14.92387 1.35639 -1.27939 0.22059
augment 7.27578 7.00846 8.04674 -0.14939 0.12608 0.50553
Kinetic 741.24038 735.52471 765.97186 -2.69598 1.55606 15.83353
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7583264 1.4307257 -2.8970199 -2.1090898 0.6566009 1.1570943
in kB -9.2258600 2.2922763 -4.6415396 -3.3791359 1.0519910 1.8538702
external PRESSURE = -3.8583744 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.191E+03 0.777E+02 0.473E+02 -.207E+03 -.878E+02 -.151E+01 0.157E+02 0.103E+02 0.131E-03 -.444E-03 -.117E-03
-.182E+03 -.632E+02 0.297E+02 0.193E+03 0.681E+02 -.216E+02 -.111E+02 -.508E+01 -.831E+01 -.149E-04 0.396E-03 0.359E-04
0.114E+03 0.693E+02 -.175E+03 -.118E+03 -.751E+02 0.192E+03 0.351E+01 0.564E+01 -.166E+02 -.325E-03 -.638E-04 0.925E-03
0.150E+03 -.118E+03 0.917E+02 -.167E+03 0.123E+03 -.110E+03 0.178E+02 -.451E+01 0.183E+02 0.734E-03 0.200E-03 0.395E-03
0.102E+03 0.154E+03 -.922E+01 -.104E+03 -.156E+03 0.926E+01 0.259E+01 0.251E+01 -.730E-01 -.548E-04 0.523E-03 0.513E-03
-.172E+03 0.796E+02 0.530E+02 0.175E+03 -.797E+02 -.539E+02 -.264E+01 0.613E-01 0.770E+00 -.104E-03 -.390E-04 0.269E-04
0.100E+03 -.910E+02 -.142E+03 -.991E+02 0.930E+02 0.145E+03 -.738E+00 -.197E+01 -.298E+01 -.338E-04 -.105E-02 0.837E-03
-.538E+02 -.157E+03 0.820E+02 0.584E+02 0.158E+03 -.857E+02 -.507E+01 -.128E+01 0.380E+01 0.631E-03 0.183E-03 -.167E-03
0.765E+01 0.404E+02 -.319E+02 -.753E+01 -.428E+02 0.339E+02 -.803E-01 0.239E+01 -.211E+01 -.120E-04 -.211E-04 0.496E-04
0.414E+02 0.211E+02 0.304E+02 -.436E+02 -.215E+02 -.326E+02 0.226E+01 0.401E+00 0.218E+01 -.152E-04 -.162E-04 0.125E-04
-.282E+02 0.151E+02 0.466E+02 0.293E+02 -.158E+02 -.496E+02 -.978E+00 0.530E+00 0.300E+01 0.225E-04 -.271E-04 -.541E-04
-.449E+02 0.154E+02 -.260E+02 0.471E+02 -.160E+02 0.282E+02 -.224E+01 0.481E+00 -.221E+01 0.194E-04 -.260E-05 0.242E-04
0.463E+02 -.164E+02 -.241E+02 -.491E+02 0.171E+02 0.247E+02 0.294E+01 -.583E+00 -.988E+00 0.548E-05 -.498E-04 0.957E-04
-.162E+02 -.255E+02 -.490E+02 0.184E+02 0.268E+02 0.513E+02 -.208E+01 -.134E+01 -.203E+01 -.146E-05 -.118E-04 0.755E-04
-.131E+02 -.348E+02 -.968E+01 0.171E+02 0.373E+02 0.113E+02 -.425E+01 -.192E+01 -.166E+01 0.334E-04 0.753E-04 0.844E-05
-.151E+01 -.235E+02 0.509E+02 0.977E+00 0.242E+02 -.540E+02 0.353E+00 -.930E+00 0.306E+01 0.477E-04 0.608E-04 -.370E-04
-.355E+02 -.386E+02 -.844E+01 0.369E+02 0.405E+02 0.980E+01 -.215E+01 -.190E+01 -.990E+00 -.556E-04 0.215E-04 -.263E-04
0.311E+02 -.271E+02 0.862E+01 -.354E+02 0.258E+02 -.101E+02 0.447E+01 0.185E+01 0.152E+01 0.717E-04 0.148E-03 0.222E-04
-----------------------------------------------------------------------------------------------
-.113E+01 -.101E+02 -.500E+01 0.995E-13 0.139E-12 0.444E-13 0.111E+01 0.101E+02 0.498E+01 0.108E-02 -.118E-03 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75152 2.27105 4.86032 -0.224229 -0.140574 0.171292
5.73209 4.77474 4.71785 0.142211 -0.149579 -0.161242
2.99458 3.53050 6.52098 0.008555 -0.108611 0.075895
3.30238 5.76623 5.05010 0.783561 -0.089308 -0.148872
3.30821 2.17194 5.65378 0.071786 -0.002064 -0.034794
6.07940 3.19003 4.58787 0.142903 -0.048286 -0.051415
2.85222 5.16295 6.52927 0.203843 -0.035638 -0.076955
4.87433 6.13608 4.47602 -0.504204 -0.153257 0.085381
3.35047 1.05102 6.63035 0.046602 -0.017931 -0.058284
2.24368 1.98211 4.63028 0.021553 -0.022001 0.003806
6.53944 2.93159 3.20017 0.060288 -0.132818 -0.012998
7.12462 2.94181 5.61717 -0.002596 -0.178498 -0.041983
1.45195 5.46085 6.96027 0.097153 0.124540 -0.365414
3.81174 5.77259 7.47475 0.106783 -0.055506 0.343187
3.88970 8.09681 5.27545 -0.242359 0.591490 -0.046174
4.69416 6.54230 3.06225 -0.179380 -0.174148 -0.118026
5.87496 7.12459 5.02795 -0.728688 0.034208 0.373031
3.22542 7.81798 5.03574 0.196218 0.557980 0.063564
-----------------------------------------------------------------------------------
total drift: -0.019847 -0.014822 -0.015829
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5879625631 eV
energy without entropy= -90.6026767833 energy(sigma->0) = -90.59286730
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.993 0.005 4.232
3 1.235 2.978 0.005 4.218
4 1.244 2.935 0.006 4.185
5 0.672 0.952 0.304 1.927
6 0.673 0.965 0.317 1.955
7 0.673 0.959 0.302 1.934
8 0.671 0.930 0.286 1.886
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.17 15.69 1.23 26.09
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.776
User time (sec): 157.852
System time (sec): 0.924
Elapsed time (sec): 159.107
Maximum memory used (kb): 885976.
Average memory used (kb): N/A
Minor page faults: 175631
Major page faults: 0
Voluntary context switches: 3918