./iterations/neb0_image02_iter69_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:41:52
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 0.468 0.237 0.476- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.331 0.376 0.662- 5 1.64 7 1.64
4 0.281 0.635 0.600- 18 0.97 7 1.65
5 0.330 0.244 0.564- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.529 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.323 0.123 0.650- 5 1.49
10 0.213 0.252 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.48
12 0.683 0.355 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.49
14 0.340 0.557 0.838- 7 1.49
15 0.387 0.678 0.357- 8 1.49
16 0.615 0.698 0.274- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.711 0.616- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468348870 0.236519330 0.476061360
0.543091860 0.474642470 0.374484290
0.331048800 0.375553930 0.661879490
0.280601600 0.634972550 0.599751650
0.329679520 0.243844970 0.563928660
0.595645140 0.330653480 0.431659760
0.266731210 0.517260470 0.714670680
0.529368990 0.638694220 0.380224000
0.323200250 0.122634630 0.649616130
0.213324440 0.251698480 0.471543010
0.666311510 0.260252200 0.321686330
0.682659840 0.354504740 0.550312340
0.121317180 0.496583000 0.737016060
0.340092690 0.556741810 0.838466840
0.387146250 0.678118290 0.357112890
0.615312700 0.697841850 0.274172840
0.576972900 0.691122570 0.512420550
0.339232380 0.710879010 0.616051110
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)
0.46834887 0.23651933 0.47606136
0.54309186 0.47464247 0.37448429
0.33104880 0.37555393 0.66187949
0.28060160 0.63497255 0.59975165
0.32967952 0.24384497 0.56392866
0.59564514 0.33065348 0.43165976
0.26673121 0.51726047 0.71467068
0.52936899 0.63869422 0.38022400
0.32320025 0.12263463 0.64961613
0.21332444 0.25169848 0.47154301
0.66631151 0.26025220 0.32168633
0.68265984 0.35450474 0.55031234
0.12131718 0.49658300 0.73701606
0.34009269 0.55674181 0.83846684
0.38714625 0.67811829 0.35711289
0.61531270 0.69784185 0.27417284
0.57697290 0.69112257 0.51242055
0.33923238 0.71087901 0.61605111
position of ions in cartesian coordinates (Angst):
4.68348870 2.36519330 4.76061360
5.43091860 4.74642470 3.74484290
3.31048800 3.75553930 6.61879490
2.80601600 6.34972550 5.99751650
3.29679520 2.43844970 5.63928660
5.95645140 3.30653480 4.31659760
2.66731210 5.17260470 7.14670680
5.29368990 6.38694220 3.80224000
3.23200250 1.22634630 6.49616130
2.13324440 2.51698480 4.71543010
6.66311510 2.60252200 3.21686330
6.82659840 3.54504740 5.50312340
1.21317180 4.96583000 7.37016060
3.40092690 5.56741810 8.38466840
3.87146250 6.78118290 3.57112890
6.15312700 6.97841850 2.74172840
5.76972900 6.91122570 5.12420550
3.39232380 7.10879010 6.16051110
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1334
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) : 0.3680476E+03 (-0.1429536E+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 = 909.95341195
-Hartree energ DENC = -2704.24886278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91633626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00314153
eigenvalues EBANDS = -270.29495485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.04760703 eV
energy without entropy = 368.05074857 energy(sigma->0) = 368.04865421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633995E+03 (-0.3486773E+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 = 909.95341195
-Hartree energ DENC = -2704.24886278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91633626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00437474
eigenvalues EBANDS = -633.70195643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.64812172 eV
energy without entropy = 4.64374699 energy(sigma->0) = 4.64666348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003408E+03 (-0.1000067E+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 = 909.95341195
-Hartree energ DENC = -2704.24886278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91633626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01890859
eigenvalues EBANDS = -734.05724107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69262907 eV
energy without entropy = -95.71153765 energy(sigma->0) = -95.69893193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4476528E+01 (-0.4466543E+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 = 909.95341195
-Hartree energ DENC = -2704.24886278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91633626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721220
eigenvalues EBANDS = -738.54207260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16915697 eV
energy without entropy = -100.19636918 energy(sigma->0) = -100.17822771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8709898E-01 (-0.8705465E-01)
number of electron 49.9999954 magnetization
augmentation part 2.6720335 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2704.24886278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91633626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02674662
eigenvalues EBANDS = -738.62870600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25625596 eV
energy without entropy = -100.28300258 energy(sigma->0) = -100.26517150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8603285E+01 (-0.3096141E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1109574 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2807.25772510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65358974
PAW double counting = 3106.55621854 -3044.97054800
entropy T*S EENTRO = 0.02049579
eigenvalues EBANDS = -632.24356535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65297123 eV
energy without entropy = -91.67346702 energy(sigma->0) = -91.65980316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8244695E+00 (-0.1821204E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0234126 magnetization
Broyden mixing:
rms(total) = 0.48339E+00 rms(broyden)= 0.48333E+00
rms(prec ) = 0.59109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.1381 1.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2833.61799237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74196942
PAW double counting = 4735.84412448 -4674.37505351
entropy T*S EENTRO = 0.01951380
eigenvalues EBANDS = -607.02962669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82850172 eV
energy without entropy = -90.84801552 energy(sigma->0) = -90.83500632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3878914E+00 (-0.5602735E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0463669 magnetization
Broyden mixing:
rms(total) = 0.16879E+00 rms(broyden)= 0.16877E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2046 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2848.76922827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97848468
PAW double counting = 5446.59587021 -5385.12944625
entropy T*S EENTRO = 0.01866066
eigenvalues EBANDS = -592.72351450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44061032 eV
energy without entropy = -90.45927098 energy(sigma->0) = -90.44683054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9017453E-01 (-0.1401692E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0498255 magnetization
Broyden mixing:
rms(total) = 0.43413E-01 rms(broyden)= 0.43389E-01
rms(prec ) = 0.87394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
2.3614 1.1087 1.1087 1.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2865.06520370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01688240
PAW double counting = 5756.06080470 -5694.65021130
entropy T*S EENTRO = 0.01852483
eigenvalues EBANDS = -577.31979586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35043579 eV
energy without entropy = -90.36896062 energy(sigma->0) = -90.35661073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6504260E-02 (-0.4602480E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0389405 magnetization
Broyden mixing:
rms(total) = 0.31977E-01 rms(broyden)= 0.31964E-01
rms(prec ) = 0.55239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
2.2796 2.2796 0.9053 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2873.88963145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38218814
PAW double counting = 5789.34532978 -5727.94824349
entropy T*S EENTRO = 0.01822189
eigenvalues EBANDS = -568.84035954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34393153 eV
energy without entropy = -90.36215342 energy(sigma->0) = -90.35000549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3626115E-02 (-0.7059384E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0409685 magnetization
Broyden mixing:
rms(total) = 0.15042E-01 rms(broyden)= 0.15040E-01
rms(prec ) = 0.33833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.6994 1.9787 1.0866 1.0866 1.2167 1.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2875.24583757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34779536
PAW double counting = 5738.61714476 -5677.18788628
entropy T*S EENTRO = 0.01814036
eigenvalues EBANDS = -567.48547742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34755765 eV
energy without entropy = -90.36569801 energy(sigma->0) = -90.35360443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3349041E-02 (-0.6928976E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0451558 magnetization
Broyden mixing:
rms(total) = 0.12717E-01 rms(broyden)= 0.12707E-01
rms(prec ) = 0.23329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.6694 2.6401 0.9586 1.1453 1.1453 1.0947 1.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2877.69349933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41610828
PAW double counting = 5735.50483835 -5674.06204013
entropy T*S EENTRO = 0.01817376
eigenvalues EBANDS = -565.12305075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35090669 eV
energy without entropy = -90.36908045 energy(sigma->0) = -90.35696461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2925716E-02 (-0.1337901E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0445426 magnetization
Broyden mixing:
rms(total) = 0.80592E-02 rms(broyden)= 0.80583E-02
rms(prec ) = 0.15170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
3.4892 2.5032 2.1611 0.9329 1.0891 1.0891 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2878.52404778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39520461
PAW double counting = 5714.30124352 -5652.85371697
entropy T*S EENTRO = 0.01807779
eigenvalues EBANDS = -564.27915670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35383240 eV
energy without entropy = -90.37191019 energy(sigma->0) = -90.35985833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3024433E-02 (-0.1323428E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0430965 magnetization
Broyden mixing:
rms(total) = 0.53586E-02 rms(broyden)= 0.53557E-02
rms(prec ) = 0.89117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
4.4425 2.4331 2.4331 1.1419 1.1419 1.0642 0.8958 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.05631253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43597489
PAW double counting = 5727.99757292 -5666.55131079
entropy T*S EENTRO = 0.01798323
eigenvalues EBANDS = -562.78932769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35685684 eV
energy without entropy = -90.37484007 energy(sigma->0) = -90.36285125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2475440E-02 (-0.4317310E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0420936 magnetization
Broyden mixing:
rms(total) = 0.40039E-02 rms(broyden)= 0.40025E-02
rms(prec ) = 0.60215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
5.2858 2.6969 2.2364 1.5420 1.0638 1.0638 1.0901 1.0901 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.56280897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44742231
PAW double counting = 5732.30679150 -5670.86373354
entropy T*S EENTRO = 0.01798890
eigenvalues EBANDS = -562.29355562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35933228 eV
energy without entropy = -90.37732118 energy(sigma->0) = -90.36532858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1334839E-02 (-0.5197022E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0437252 magnetization
Broyden mixing:
rms(total) = 0.30095E-02 rms(broyden)= 0.30064E-02
rms(prec ) = 0.43100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
5.8173 2.9049 2.6670 1.7982 1.0344 1.0344 1.1515 1.1515 1.2132 0.9303
0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.46373972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43165923
PAW double counting = 5726.20043128 -5664.75326704
entropy T*S EENTRO = 0.01798660
eigenvalues EBANDS = -562.38230061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36066711 eV
energy without entropy = -90.37865372 energy(sigma->0) = -90.36666265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.8535296E-03 (-0.1620983E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0437085 magnetization
Broyden mixing:
rms(total) = 0.16059E-02 rms(broyden)= 0.16053E-02
rms(prec ) = 0.21303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8631
6.4322 3.0800 2.5159 2.0754 1.0262 1.0262 1.1280 1.1280 1.1779 0.9364
0.9364 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.56035247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43343719
PAW double counting = 5728.90505582 -5667.45827932
entropy T*S EENTRO = 0.01795905
eigenvalues EBANDS = -562.28790405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36152064 eV
energy without entropy = -90.37947969 energy(sigma->0) = -90.36750699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1707944E-03 (-0.3280605E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0435885 magnetization
Broyden mixing:
rms(total) = 0.91165E-03 rms(broyden)= 0.91130E-03
rms(prec ) = 0.12737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9512
6.8875 3.6832 2.5893 2.3245 1.6541 1.0129 1.0129 1.1325 1.1325 1.0692
1.0692 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.52761482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43140644
PAW double counting = 5728.66603650 -5667.21915834
entropy T*S EENTRO = 0.01796097
eigenvalues EBANDS = -562.31888533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36169144 eV
energy without entropy = -90.37965241 energy(sigma->0) = -90.36767843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.2018251E-03 (-0.3110587E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0433317 magnetization
Broyden mixing:
rms(total) = 0.37923E-03 rms(broyden)= 0.37870E-03
rms(prec ) = 0.55482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9346
7.3767 4.0161 2.6429 2.2765 1.6783 1.0093 1.0093 1.1028 1.1028 1.0700
1.0700 0.9785 0.8759 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.52906343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43173972
PAW double counting = 5729.82179514 -5668.37517594
entropy T*S EENTRO = 0.01795205
eigenvalues EBANDS = -562.31770395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36189326 eV
energy without entropy = -90.37984531 energy(sigma->0) = -90.36787728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3627042E-04 (-0.2974717E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0432838 magnetization
Broyden mixing:
rms(total) = 0.38847E-03 rms(broyden)= 0.38842E-03
rms(prec ) = 0.52060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9849
7.5711 4.2185 2.5963 2.2710 2.2710 1.0314 1.0314 1.2024 1.2024 1.2696
1.1587 1.1587 0.9134 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.52301663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43161614
PAW double counting = 5729.79370374 -5668.34722064
entropy T*S EENTRO = 0.01795387
eigenvalues EBANDS = -562.32352915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36192953 eV
energy without entropy = -90.37988340 energy(sigma->0) = -90.36791416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.5374930E-04 (-0.8204485E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0432747 magnetization
Broyden mixing:
rms(total) = 0.20416E-03 rms(broyden)= 0.20402E-03
rms(prec ) = 0.26842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9785
7.7493 4.6347 2.6656 2.6656 2.2217 1.6571 1.0201 1.0201 1.1217 1.1217
1.0844 1.0844 0.9356 0.9356 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.51257889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43132356
PAW double counting = 5729.15851759 -5667.71215437
entropy T*S EENTRO = 0.01795970
eigenvalues EBANDS = -562.33361401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36198328 eV
energy without entropy = -90.37994298 energy(sigma->0) = -90.36796985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6454565E-05 (-0.2679463E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0432747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.95341195
-Hartree energ DENC = -2880.50374907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43081182
PAW double counting = 5728.95508846 -5667.50859175
entropy T*S EENTRO = 0.01795674
eigenvalues EBANDS = -562.34206908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36198974 eV
energy without entropy = -90.37994648 energy(sigma->0) = -90.36797532
--------------------------------------------------------------------------------------------------------
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 -79.6549 2 -79.6240 3 -79.6729 4 -79.6827 5 -93.1220
6 -93.0627 7 -93.0179 8 -92.6961 9 -39.6913 10 -39.6582
11 -39.6308 12 -39.6014 13 -39.5664 14 -39.6779 15 -39.5721
16 -39.5829 17 -39.7195 18 -44.0061
E-fermi : -5.7476 XC(G=0): -2.6441 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2384 2.00000
2 -24.0097 2.00000
3 -23.6380 2.00000
4 -23.3242 2.00000
5 -14.0513 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.047 -0.021 0.006 0.060 0.026 -0.007
-16.753 20.556 0.060 0.027 -0.007 -0.076 -0.034 0.009
-0.047 0.060 -10.246 0.012 -0.037 12.656 -0.016 0.049
-0.021 0.027 0.012 -10.246 0.061 -0.016 12.655 -0.081
0.006 -0.007 -0.037 0.061 -10.336 0.049 -0.081 12.776
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0.026 -0.034 -0.016 12.655 -0.081 0.021 -15.551 0.109
-0.007 0.009 0.049 -0.081 12.776 -0.066 0.109 -15.714
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.166 0.072 -0.020 0.067 0.029 -0.008
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0.166 0.154 2.275 -0.024 0.074 0.285 -0.016 0.051
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-0.008 -0.004 0.051 -0.084 0.407 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.20054 1071.47460 -132.32276 -52.72534 -41.67668 -589.28192
Hartree 733.01645 1462.75901 684.73912 -58.56265 -29.88074 -434.79575
E(xc) -204.33731 -203.38585 -204.45469 0.10236 0.02344 -0.25971
Local -1289.67764 -3078.51995 -1148.11690 120.18427 72.99812 1015.95180
n-local 17.14460 16.49089 15.84388 0.39853 -0.45061 -0.24337
augment 7.56375 6.00075 8.22326 -0.65710 -0.05071 0.23457
Kinetic 754.91200 714.62160 765.95521 -8.59714 -1.35083 7.89971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0456362 -3.0258990 -2.5998263 0.1429288 -0.3879978 -0.4946542
in kB -4.8796493 -4.8480268 -4.1653828 0.2289973 -0.6216413 -0.7925238
external PRESSURE = -4.6310196 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.190E+03 0.614E+02 0.389E+02 -.209E+03 -.700E+02 -.241E+01 0.194E+02 0.860E+01 0.900E-05 -.574E-03 0.232E-03
-.525E+02 -.431E+02 0.135E+03 0.449E+02 0.392E+02 -.148E+03 0.764E+01 0.402E+01 0.129E+02 0.478E-03 0.390E-03 -.865E-04
0.196E+02 0.531E+02 -.139E+03 -.694E+01 -.549E+02 0.148E+03 -.126E+02 0.189E+01 -.919E+01 -.278E-03 -.316E-03 0.112E-03
0.102E+03 -.142E+03 0.417E+02 -.124E+03 0.134E+03 -.709E+02 0.221E+02 0.794E+01 0.293E+02 -.915E-03 0.180E-03 -.434E-03
0.115E+03 0.135E+03 -.546E+01 -.118E+03 -.137E+03 0.528E+01 0.281E+01 0.214E+01 0.225E+00 -.598E-03 -.698E-03 0.558E-04
-.166E+03 0.632E+02 0.245E+02 0.169E+03 -.637E+02 -.241E+02 -.349E+01 0.581E+00 -.383E+00 0.741E-03 -.333E-03 0.861E-04
0.834E+02 -.374E+02 -.149E+03 -.852E+02 0.390E+02 0.152E+03 0.177E+01 -.174E+01 -.273E+01 -.359E-03 0.113E-02 -.371E-03
-.288E+02 -.144E+03 0.463E+02 0.286E+02 0.148E+03 -.468E+02 0.125E+00 -.372E+01 0.376E+00 -.188E-04 0.768E-03 0.283E-04
0.111E+02 0.424E+02 -.267E+02 -.113E+02 -.450E+02 0.285E+02 0.140E+00 0.258E+01 -.185E+01 -.665E-04 -.850E-04 0.336E-06
0.448E+02 0.138E+02 0.277E+02 -.473E+02 -.136E+02 -.297E+02 0.248E+01 -.170E+00 0.197E+01 -.502E-04 -.655E-04 0.583E-04
-.333E+02 0.256E+02 0.348E+02 0.349E+02 -.272E+02 -.372E+02 -.152E+01 0.151E+01 0.239E+01 0.776E-04 -.904E-04 -.238E-04
-.430E+02 0.150E+01 -.309E+02 0.449E+02 -.102E+01 0.334E+02 -.183E+01 -.504E+00 -.251E+01 0.100E-03 -.317E-04 0.382E-04
0.486E+02 0.899E+00 -.205E+02 -.517E+02 -.134E+01 0.210E+02 0.312E+01 0.425E+00 -.470E+00 -.384E-04 0.279E-04 -.531E-05
-.118E+02 -.152E+02 -.468E+02 0.133E+02 0.160E+02 0.493E+02 -.154E+01 -.808E+00 -.261E+01 -.115E-04 0.617E-04 0.490E-04
0.282E+02 -.254E+02 0.243E+02 -.311E+02 0.262E+02 -.247E+02 0.301E+01 -.794E+00 0.457E+00 0.217E-04 0.949E-04 0.403E-04
-.245E+02 -.256E+02 0.308E+02 0.263E+02 0.269E+02 -.330E+02 -.180E+01 -.125E+01 0.223E+01 -.976E-05 0.875E-04 0.910E-05
-.249E+02 -.288E+02 -.243E+02 0.259E+02 0.299E+02 0.269E+02 -.101E+01 -.106E+01 -.264E+01 -.247E-04 0.839E-04 -.286E-04
-.442E+02 -.875E+02 -.187E+02 0.490E+02 0.938E+02 0.199E+02 -.488E+01 -.653E+01 -.117E+01 -.483E-03 -.488E-03 -.138E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.239E+02 -.349E+02 -.213E-13 -.142E-13 0.355E-14 0.121E+02 0.239E+02 0.349E+02 -.143E-02 0.139E-03 -.379E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68349 2.36519 4.76061 -0.044455 -0.017547 0.030773
5.43092 4.74642 3.74484 -0.032678 0.080270 -0.023223
3.31049 3.75554 6.61879 0.046203 0.035105 0.025666
2.80602 6.34973 5.99752 0.051690 0.222096 0.041144
3.29680 2.43845 5.63929 -0.007420 0.061918 0.043938
5.95645 3.30653 4.31660 -0.013501 0.066018 -0.011744
2.66731 5.17260 7.14671 -0.058013 -0.091327 0.083966
5.29369 6.38694 3.80224 -0.043402 0.007163 -0.077056
3.23200 1.22635 6.49616 0.016701 -0.046713 -0.007678
2.13324 2.51698 4.71543 -0.010250 -0.017954 -0.041139
6.66312 2.60252 3.21686 0.014924 -0.034474 0.030688
6.82660 3.54505 5.50312 0.034429 -0.023942 -0.006539
1.21317 4.96583 7.37016 -0.013080 -0.018641 0.042675
3.40093 5.56742 8.38467 -0.031123 -0.015194 -0.030035
3.87146 6.78118 3.57113 0.149069 -0.019988 -0.020351
6.15313 6.97842 2.74173 0.061782 0.021512 -0.064539
5.76973 6.91123 5.12421 -0.063008 -0.023991 -0.002456
3.39232 7.10879 6.16051 -0.057865 -0.184312 -0.014090
-----------------------------------------------------------------------------------
total drift: -0.009900 -0.027557 0.001767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3619897378 eV
energy without entropy= -90.3799464793 energy(sigma->0) = -90.36797532
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.234 2.979 0.004 4.217
4 1.244 2.948 0.010 4.203
5 0.671 0.958 0.307 1.936
6 0.671 0.959 0.309 1.939
7 0.673 0.962 0.302 1.937
8 0.686 0.976 0.204 1.866
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 158.290
User time (sec): 157.366
System time (sec): 0.924
Elapsed time (sec): 158.480
Maximum memory used (kb): 889356.
Average memory used (kb): N/A
Minor page faults: 171035
Major page faults: 0
Voluntary context switches: 3261