iterations/neb0_image06_iter200_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 05:49:26
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 0.225 0.486- 5 1.65 6 1.65
2 0.571 0.476 0.468- 6 1.63 8 1.64
3 0.302 0.353 0.652- 7 1.63 5 1.64
4 0.331 0.577 0.506- 7 1.66 8 1.70
5 0.331 0.216 0.566- 10 1.49 9 1.50 3 1.64 1 1.65
6 0.609 0.318 0.458- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.286 0.516 0.653- 14 1.49 13 1.50 3 1.63 4 1.66
8 0.486 0.614 0.448- 16 1.50 17 1.50 2 1.64 4 1.70
9 0.335 0.103 0.663- 5 1.50
10 0.224 0.200 0.464- 5 1.49
11 0.655 0.291 0.319- 6 1.49
12 0.713 0.294 0.563- 6 1.50
13 0.146 0.548 0.693- 7 1.50
14 0.381 0.578 0.749- 7 1.49
15 0.389 0.811 0.530-
16 0.469 0.657 0.305- 8 1.50
17 0.585 0.712 0.504- 8 1.50
18 0.322 0.784 0.503-
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)
0.475041800 0.225421370 0.486020910
0.571465940 0.476136000 0.468332580
0.302189950 0.353453220 0.651976980
0.330890040 0.577020790 0.505544820
0.331212730 0.216268840 0.566195000
0.608677490 0.317932920 0.458062130
0.286151640 0.515603220 0.653263960
0.485920570 0.614064620 0.447790660
0.335419510 0.102721630 0.663437760
0.224012570 0.200125070 0.463754410
0.654646850 0.290732380 0.319447970
0.712724920 0.293645300 0.562957490
0.145546370 0.547929760 0.692760200
0.381392050 0.577935730 0.748737740
0.389058140 0.811021340 0.530319740
0.468857050 0.656654560 0.305190550
0.585272420 0.711694990 0.504384980
0.321605890 0.784156160 0.502880200
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)
0.47504180 0.22542137 0.48602091
0.57146594 0.47613600 0.46833258
0.30218995 0.35345322 0.65197698
0.33089004 0.57702079 0.50554482
0.33121273 0.21626884 0.56619500
0.60867749 0.31793292 0.45806213
0.28615164 0.51560322 0.65326396
0.48592057 0.61406462 0.44779066
0.33541951 0.10272163 0.66343776
0.22401257 0.20012507 0.46375441
0.65464685 0.29073238 0.31944797
0.71272492 0.29364530 0.56295749
0.14554637 0.54792976 0.69276020
0.38139205 0.57793573 0.74873774
0.38905814 0.81102134 0.53031974
0.46885705 0.65665456 0.30519055
0.58527242 0.71169499 0.50438498
0.32160589 0.78415616 0.50288020
position of ions in cartesian coordinates (Angst):
4.75041800 2.25421370 4.86020910
5.71465940 4.76136000 4.68332580
3.02189950 3.53453220 6.51976980
3.30890040 5.77020790 5.05544820
3.31212730 2.16268840 5.66195000
6.08677490 3.17932920 4.58062130
2.86151640 5.15603220 6.53263960
4.85920570 6.14064620 4.47790660
3.35419510 1.02721630 6.63437760
2.24012570 2.00125070 4.63754410
6.54646850 2.90732380 3.19447970
7.12724920 2.93645300 5.62957490
1.45546370 5.47929760 6.92760200
3.81392050 5.77935730 7.48737740
3.89058140 8.11021340 5.30319740
4.68857050 6.56654560 3.05190550
5.85272420 7.11694990 5.04384980
3.21605890 7.84156160 5.02880200
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1339
Maximum index for augmentation-charges 4061 (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) : 0.3704784E+03 (-0.1434489E+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 = 1149.91113667
-Hartree energ DENC = -2941.99626575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39587404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00370388
eigenvalues EBANDS = -270.55342030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.47843877 eV
energy without entropy = 370.48214266 energy(sigma->0) = 370.47967340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3661175E+03 (-0.3541127E+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 = 1149.91113667
-Hartree energ DENC = -2941.99626575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39587404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00421798
eigenvalues EBANDS = -636.67887170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.36090923 eV
energy without entropy = 4.35669126 energy(sigma->0) = 4.35950324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9995058E+02 (-0.9961854E+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 = 1149.91113667
-Hartree energ DENC = -2941.99626575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39587404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01667148
eigenvalues EBANDS = -736.64190569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58967126 eV
energy without entropy = -95.60634274 energy(sigma->0) = -95.59522842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4778138E+01 (-0.4763179E+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 = 1149.91113667
-Hartree energ DENC = -2941.99626575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39587404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02349286
eigenvalues EBANDS = -741.42686535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36780954 eV
energy without entropy = -100.39130240 energy(sigma->0) = -100.37564050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9863354E-01 (-0.9857363E-01)
number of electron 49.9999910 magnetization
augmentation part 2.6945867 magnetization
Broyden mixing:
rms(total) = 0.22513E+01 rms(broyden)= 0.22504E+01
rms(prec ) = 0.27527E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -2941.99626575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39587404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02310542
eigenvalues EBANDS = -741.52511145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.46644308 eV
energy without entropy = -100.48954850 energy(sigma->0) = -100.47414489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8551994E+01 (-0.3064498E+01)
number of electron 49.9999923 magnetization
augmentation part 2.1288984 magnetization
Broyden mixing:
rms(total) = 0.11759E+01 rms(broyden)= 0.11755E+01
rms(prec ) = 0.13064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3043.63150821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10078576
PAW double counting = 3133.86132650 -3072.22782679
entropy T*S EENTRO = 0.01857264
eigenvalues EBANDS = -636.58208700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.91444924 eV
energy without entropy = -91.93302188 energy(sigma->0) = -91.92064012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8104733E+00 (-0.1752048E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0380022 magnetization
Broyden mixing:
rms(total) = 0.47945E+00 rms(broyden)= 0.47938E+00
rms(prec ) = 0.58426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
1.1276 1.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3070.40466634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20818486
PAW double counting = 4814.84740924 -4753.33567126
entropy T*S EENTRO = 0.01634655
eigenvalues EBANDS = -610.98186681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10397589 eV
energy without entropy = -91.12032244 energy(sigma->0) = -91.10942474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3728962E+00 (-0.5307799E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0601361 magnetization
Broyden mixing:
rms(total) = 0.16730E+00 rms(broyden)= 0.16729E+00
rms(prec ) = 0.22890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1926 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3085.73699842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42747619
PAW double counting = 5534.76407199 -5473.24988732
entropy T*S EENTRO = 0.01478504
eigenvalues EBANDS = -596.49681503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73107969 eV
energy without entropy = -90.74586472 energy(sigma->0) = -90.73600803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9133050E-01 (-0.1299450E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0610690 magnetization
Broyden mixing:
rms(total) = 0.42025E-01 rms(broyden)= 0.42003E-01
rms(prec ) = 0.86849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
2.4087 1.0888 1.0888 1.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3102.26434111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44800485
PAW double counting = 5840.77589782 -5779.31700963
entropy T*S EENTRO = 0.01444838
eigenvalues EBANDS = -580.84303737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63974919 eV
energy without entropy = -90.65419757 energy(sigma->0) = -90.64456532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1028126E-01 (-0.3942952E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0520770 magnetization
Broyden mixing:
rms(total) = 0.28883E-01 rms(broyden)= 0.28873E-01
rms(prec ) = 0.53887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
2.5088 2.5088 0.9553 1.1490 1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3111.70783670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81272584
PAW double counting = 5854.81226002 -5793.36456478
entropy T*S EENTRO = 0.01463596
eigenvalues EBANDS = -571.74297614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62946793 eV
energy without entropy = -90.64410389 energy(sigma->0) = -90.63434658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4398298E-02 (-0.1007085E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0581196 magnetization
Broyden mixing:
rms(total) = 0.14612E-01 rms(broyden)= 0.14604E-01
rms(prec ) = 0.30320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
2.7328 1.9964 1.6439 0.9718 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3114.01787696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76049238
PAW double counting = 5772.45754611 -5710.96612172
entropy T*S EENTRO = 0.01474153
eigenvalues EBANDS = -569.42893542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63386622 eV
energy without entropy = -90.64860776 energy(sigma->0) = -90.63878007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2649862E-02 (-0.2201648E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0568911 magnetization
Broyden mixing:
rms(total) = 0.86566E-02 rms(broyden)= 0.86557E-02
rms(prec ) = 0.19217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
3.6795 2.5676 2.0174 1.1296 1.1296 1.0022 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3116.72035609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85762866
PAW double counting = 5795.15599428 -5733.66553797
entropy T*S EENTRO = 0.01466074
eigenvalues EBANDS = -566.82519358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63651609 eV
energy without entropy = -90.65117683 energy(sigma->0) = -90.64140300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4154474E-02 (-0.1604190E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0567143 magnetization
Broyden mixing:
rms(total) = 0.60093E-02 rms(broyden)= 0.60076E-02
rms(prec ) = 0.10540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
3.6363 2.3326 2.3326 0.9382 1.1203 1.1203 1.1329 1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3118.50007894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86221303
PAW double counting = 5786.08866668 -5724.59060055
entropy T*S EENTRO = 0.01464959
eigenvalues EBANDS = -565.06180823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64067056 eV
energy without entropy = -90.65532015 energy(sigma->0) = -90.64555376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3068596E-02 (-0.7797993E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0563289 magnetization
Broyden mixing:
rms(total) = 0.35010E-02 rms(broyden)= 0.34980E-02
rms(prec ) = 0.65380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
5.2911 2.6575 2.2902 1.4163 0.9124 1.0977 1.0977 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.06876119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87264896
PAW double counting = 5793.13720715 -5731.64218057
entropy T*S EENTRO = 0.01477123
eigenvalues EBANDS = -564.50371261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64373916 eV
energy without entropy = -90.65851038 energy(sigma->0) = -90.64866290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2070981E-02 (-0.3529613E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0556529 magnetization
Broyden mixing:
rms(total) = 0.38233E-02 rms(broyden)= 0.38223E-02
rms(prec ) = 0.54523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8895
5.9026 2.7442 2.3220 1.8518 1.1129 1.1129 0.9509 0.9509 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.44695898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87667953
PAW double counting = 5796.63287822 -5735.13999760
entropy T*S EENTRO = 0.01477304
eigenvalues EBANDS = -564.12947222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64581014 eV
energy without entropy = -90.66058318 energy(sigma->0) = -90.65073448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1169419E-02 (-0.2236688E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0558520 magnetization
Broyden mixing:
rms(total) = 0.14791E-02 rms(broyden)= 0.14775E-02
rms(prec ) = 0.24720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0008
6.8302 3.1871 2.5705 1.9444 1.1579 1.1579 1.2194 0.9648 0.9132 1.0315
1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.43077147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87053595
PAW double counting = 5794.95977116 -5733.46616256
entropy T*S EENTRO = 0.01473105
eigenvalues EBANDS = -564.14137155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64697956 eV
energy without entropy = -90.66171060 energy(sigma->0) = -90.65188991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7583335E-03 (-0.1234808E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0563312 magnetization
Broyden mixing:
rms(total) = 0.14698E-02 rms(broyden)= 0.14692E-02
rms(prec ) = 0.19214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
7.0427 3.5875 2.5665 2.1968 1.6134 1.1354 1.1354 0.9283 1.0058 1.0058
0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.32108740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86394401
PAW double counting = 5793.30429045 -5731.80944938
entropy T*S EENTRO = 0.01472314
eigenvalues EBANDS = -564.24644659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64773789 eV
energy without entropy = -90.66246103 energy(sigma->0) = -90.65264560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2646841E-03 (-0.2189403E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0562783 magnetization
Broyden mixing:
rms(total) = 0.87249E-03 rms(broyden)= 0.87245E-03
rms(prec ) = 0.11150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1108
7.6334 4.3071 2.7430 2.4738 1.8009 1.0440 1.0440 1.1668 1.1668 1.0935
1.0935 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.30061290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86270572
PAW double counting = 5792.05856844 -5730.56346807
entropy T*S EENTRO = 0.01473177
eigenvalues EBANDS = -564.26621541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64800257 eV
energy without entropy = -90.66273435 energy(sigma->0) = -90.65291316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1183600E-03 (-0.2987567E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0560236 magnetization
Broyden mixing:
rms(total) = 0.42217E-03 rms(broyden)= 0.42138E-03
rms(prec ) = 0.56165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
7.6028 4.3271 2.6789 2.5241 1.7975 1.0415 1.0415 1.1655 1.1655 1.0986
1.0986 0.9344 0.9344 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.30026533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86334288
PAW double counting = 5792.76946394 -5731.27448846
entropy T*S EENTRO = 0.01474382
eigenvalues EBANDS = -564.26720565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64812093 eV
energy without entropy = -90.66286476 energy(sigma->0) = -90.65303554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1449382E-04 (-0.2530062E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0560702 magnetization
Broyden mixing:
rms(total) = 0.31925E-03 rms(broyden)= 0.31920E-03
rms(prec ) = 0.41777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
7.7552 4.5345 2.6139 2.6139 1.9213 1.5408 1.0796 1.0796 1.1580 1.1580
1.1081 1.1081 0.9395 0.8363 0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.29074173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86283889
PAW double counting = 5792.69148597 -5731.19642103
entropy T*S EENTRO = 0.01473783
eigenvalues EBANDS = -564.27632322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64813543 eV
energy without entropy = -90.66287326 energy(sigma->0) = -90.65304804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2468617E-04 (-0.6603856E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0561670 magnetization
Broyden mixing:
rms(total) = 0.26883E-03 rms(broyden)= 0.26851E-03
rms(prec ) = 0.35002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.8472 4.7465 2.7053 2.7053 1.9956 1.8715 1.0811 1.0811 1.0161 1.0161
1.1279 1.1279 0.9255 0.9255 0.9992 0.9992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.28738389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86281001
PAW double counting = 5792.71591147 -5731.22085280
entropy T*S EENTRO = 0.01472844
eigenvalues EBANDS = -564.27966120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64816011 eV
energy without entropy = -90.66288855 energy(sigma->0) = -90.65306959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3445869E-05 (-0.1349790E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0561670 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.91113667
-Hartree energ DENC = -3119.30049877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86345620
PAW double counting = 5792.93499360 -5731.44009557
entropy T*S EENTRO = 0.01473444
eigenvalues EBANDS = -564.26704133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64816356 eV
energy without entropy = -90.66289800 energy(sigma->0) = -90.65307504
--------------------------------------------------------------------------------------------------------
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 -79.6250 2 -79.6169 3 -79.7360 4 -79.5484 5 -93.1614
6 -93.0874 7 -93.1400 8 -93.2695 9 -39.6671 10 -39.6175
11 -39.6556 12 -39.6138 13 -39.7927 14 -39.6132 15 -40.6020
16 -39.6261 17 -39.6618 18 -40.7088
E-fermi : -5.6684 XC(G=0): -2.5676 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2825 2.00000
2 -23.7746 2.00000
3 -23.6530 2.00000
4 -23.1303 2.00000
5 -14.2213 2.00000
6 -13.2084 2.00000
7 -12.7989 2.00000
8 -11.0467 2.00000
9 -10.6663 2.00000
10 -9.7427 2.00000
11 -9.5642 2.00000
12 -9.2288 2.00000
13 -9.1814 2.00000
14 -8.8478 2.00000
15 -8.6433 2.00000
16 -8.3724 2.00000
17 -8.1748 2.00000
18 -7.5056 2.00000
19 -7.3753 2.00000
20 -7.1279 2.00000
21 -6.9923 2.00000
22 -6.4593 2.00000
23 -6.1808 2.00175
24 -6.1129 2.00731
25 -5.8260 1.97372
26 0.1348 0.00000
27 0.2378 0.00000
28 0.4447 0.00000
29 0.5855 0.00000
30 0.8198 0.00000
31 1.2436 0.00000
32 1.3781 0.00000
33 1.4522 0.00000
34 1.5637 0.00000
35 1.5887 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2828 2.00000
2 -23.7751 2.00000
3 -23.6535 2.00000
4 -23.1307 2.00000
5 -14.2215 2.00000
6 -13.2087 2.00000
7 -12.7993 2.00000
8 -11.0473 2.00000
9 -10.6661 2.00000
10 -9.7412 2.00000
11 -9.5649 2.00000
12 -9.2325 2.00000
13 -9.1820 2.00000
14 -8.8480 2.00000
15 -8.6430 2.00000
16 -8.3724 2.00000
17 -8.1748 2.00000
18 -7.5064 2.00000
19 -7.3763 2.00000
20 -7.1290 2.00000
21 -6.9929 2.00000
22 -6.4606 2.00000
23 -6.1809 2.00175
24 -6.1129 2.00731
25 -5.8304 1.98515
26 0.1816 0.00000
27 0.3583 0.00000
28 0.4147 0.00000
29 0.7057 0.00000
30 0.7682 0.00000
31 1.0342 0.00000
32 1.3956 0.00000
33 1.4239 0.00000
34 1.5148 0.00000
35 1.6688 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2830 2.00000
2 -23.7749 2.00000
3 -23.6535 2.00000
4 -23.1307 2.00000
5 -14.2198 2.00000
6 -13.2098 2.00000
7 -12.8046 2.00000
8 -11.0356 2.00000
9 -10.6442 2.00000
10 -9.8069 2.00000
11 -9.5697 2.00000
12 -9.2296 2.00000
13 -9.1865 2.00000
14 -8.8182 2.00000
15 -8.6438 2.00000
16 -8.3152 2.00000
17 -8.2055 2.00000
18 -7.5038 2.00000
19 -7.3778 2.00000
20 -7.1228 2.00000
21 -6.9878 2.00000
22 -6.4907 2.00000
23 -6.1757 2.00197
24 -6.1124 2.00738
25 -5.8346 1.99500
26 0.2766 0.00000
27 0.3031 0.00000
28 0.4581 0.00000
29 0.5111 0.00000
30 0.9359 0.00000
31 1.1133 0.00000
32 1.1976 0.00000
33 1.4955 0.00000
34 1.5867 0.00000
35 1.7761 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2829 2.00000
2 -23.7750 2.00000
3 -23.6535 2.00000
4 -23.1307 2.00000
5 -14.2215 2.00000
6 -13.2087 2.00000
7 -12.7992 2.00000
8 -11.0473 2.00000
9 -10.6666 2.00000
10 -9.7430 2.00000
11 -9.5649 2.00000
12 -9.2292 2.00000
13 -9.1820 2.00000
14 -8.8476 2.00000
15 -8.6438 2.00000
16 -8.3731 2.00000
17 -8.1753 2.00000
18 -7.5065 2.00000
19 -7.3758 2.00000
20 -7.1283 2.00000
21 -6.9924 2.00000
22 -6.4608 2.00000
23 -6.1826 2.00168
24 -6.1125 2.00736
25 -5.8280 1.97889
26 0.2173 0.00000
27 0.2838 0.00000
28 0.5543 0.00000
29 0.6158 0.00000
30 0.7132 0.00000
31 0.8534 0.00000
32 1.3070 0.00000
33 1.4819 0.00000
34 1.6435 0.00000
35 1.6976 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2829 2.00000
2 -23.7750 2.00000
3 -23.6535 2.00000
4 -23.1307 2.00000
5 -14.2197 2.00000
6 -13.2097 2.00000
7 -12.8047 2.00000
8 -11.0356 2.00000
9 -10.6436 2.00000
10 -9.8050 2.00000
11 -9.5700 2.00000
12 -9.2324 2.00000
13 -9.1871 2.00000
14 -8.8178 2.00000
15 -8.6432 2.00000
16 -8.3149 2.00000
17 -8.2049 2.00000
18 -7.5037 2.00000
19 -7.3781 2.00000
20 -7.1229 2.00000
21 -6.9878 2.00000
22 -6.4909 2.00000
23 -6.1748 2.00201
24 -6.1120 2.00744
25 -5.8383 2.00319
26 0.2953 0.00000
27 0.4205 0.00000
28 0.5259 0.00000
29 0.5734 0.00000
30 0.9388 0.00000
31 1.0301 0.00000
32 1.2020 0.00000
33 1.3937 0.00000
34 1.5208 0.00000
35 1.6330 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2829 2.00000
2 -23.7749 2.00000
3 -23.6535 2.00000
4 -23.1306 2.00000
5 -14.2198 2.00000
6 -13.2097 2.00000
7 -12.8046 2.00000
8 -11.0355 2.00000
9 -10.6442 2.00000
10 -9.8068 2.00000
11 -9.5698 2.00000
12 -9.2295 2.00000
13 -9.1867 2.00000
14 -8.8176 2.00000
15 -8.6439 2.00000
16 -8.3154 2.00000
17 -8.2055 2.00000
18 -7.5038 2.00000
19 -7.3777 2.00000
20 -7.1223 2.00000
21 -6.9873 2.00000
22 -6.4912 2.00000
23 -6.1769 2.00191
24 -6.1113 2.00753
25 -5.8356 1.99721
26 0.3131 0.00000
27 0.3478 0.00000
28 0.4560 0.00000
29 0.6234 0.00000
30 0.9113 0.00000
31 1.0286 0.00000
32 1.2563 0.00000
33 1.3404 0.00000
34 1.5747 0.00000
35 1.6440 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2830 2.00000
2 -23.7749 2.00000
3 -23.6535 2.00000
4 -23.1307 2.00000
5 -14.2215 2.00000
6 -13.2087 2.00000
7 -12.7993 2.00000
8 -11.0472 2.00000
9 -10.6659 2.00000
10 -9.7411 2.00000
11 -9.5652 2.00000
12 -9.2325 2.00000
13 -9.1821 2.00000
14 -8.8474 2.00000
15 -8.6429 2.00000
16 -8.3726 2.00000
17 -8.1749 2.00000
18 -7.5066 2.00000
19 -7.3760 2.00000
20 -7.1286 2.00000
21 -6.9927 2.00000
22 -6.4609 2.00000
23 -6.1816 2.00172
24 -6.1116 2.00748
25 -5.8317 1.98833
26 0.1840 0.00000
27 0.3589 0.00000
28 0.5148 0.00000
29 0.7950 0.00000
30 0.8801 0.00000
31 0.9251 0.00000
32 1.1898 0.00000
33 1.4043 0.00000
34 1.4621 0.00000
35 1.6882 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2825 2.00000
2 -23.7746 2.00000
3 -23.6531 2.00000
4 -23.1304 2.00000
5 -14.2197 2.00000
6 -13.2095 2.00000
7 -12.8046 2.00000
8 -11.0352 2.00000
9 -10.6432 2.00000
10 -9.8047 2.00000
11 -9.5699 2.00000
12 -9.2322 2.00000
13 -9.1869 2.00000
14 -8.8168 2.00000
15 -8.6429 2.00000
16 -8.3144 2.00000
17 -8.2045 2.00000
18 -7.5033 2.00000
19 -7.3773 2.00000
20 -7.1218 2.00000
21 -6.9872 2.00000
22 -6.4904 2.00000
23 -6.1752 2.00199
24 -6.1103 2.00767
25 -5.8388 2.00425
26 0.2765 0.00000
27 0.4127 0.00000
28 0.5784 0.00000
29 0.6488 0.00000
30 1.0342 0.00000
31 1.1657 0.00000
32 1.2412 0.00000
33 1.3000 0.00000
34 1.4142 0.00000
35 1.6382 0.00000
--------------------------------------------------------------------------------------------------------
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
13.670 -16.749 -0.038 -0.025 0.004 0.048 0.032 -0.005
-16.749 20.552 0.048 0.032 -0.005 -0.061 -0.041 0.007
-0.038 0.048 -10.239 0.010 -0.045 12.647 -0.013 0.060
-0.025 0.032 0.010 -10.231 0.052 -0.013 12.636 -0.069
0.004 -0.005 -0.045 0.052 -10.338 0.060 -0.069 12.779
0.048 -0.061 12.647 -0.013 0.060 -15.539 0.017 -0.081
0.032 -0.041 -0.013 12.636 -0.069 0.017 -15.524 0.093
-0.005 0.007 0.060 -0.069 12.779 -0.081 0.093 -15.717
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.136 0.085 -0.017 0.055 0.034 -0.007
0.569 0.139 0.124 0.082 -0.014 0.025 0.016 -0.003
0.136 0.124 2.271 -0.026 0.089 0.283 -0.014 0.062
0.085 0.082 -0.026 2.267 -0.097 -0.014 0.274 -0.071
-0.017 -0.014 0.089 -0.097 2.464 0.062 -0.071 0.418
0.055 0.025 0.283 -0.014 0.062 0.040 -0.005 0.018
0.034 0.016 -0.014 0.274 -0.071 -0.005 0.038 -0.020
-0.007 -0.003 0.062 -0.071 0.418 0.018 -0.020 0.079
------------------------ 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 374.53633 1318.37604 -543.00339 -70.98189 -82.92071 -600.31670
Hartree 1022.57233 1746.41817 350.31504 -53.58997 -59.17317 -400.39443
E(xc) -204.25309 -203.79019 -204.92842 -0.07771 0.03051 -0.42714
Local -1970.14820 -3623.44422 -401.35126 123.71556 142.32231 985.65780
n-local 15.20190 14.19551 14.45011 1.28626 -1.16597 0.06289
augment 7.32607 7.02219 8.10871 -0.13106 0.12961 0.51901
Kinetic 741.08195 734.29015 765.33103 -2.13045 1.69150 15.48943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1496506 0.6007126 -3.5451212 -1.9092584 0.9140643 0.5908512
in kB -9.8528307 0.9624481 -5.6799128 -3.0589705 1.4644931 0.9466483
external PRESSURE = -4.8567651 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.191E+03 0.777E+02 0.488E+02 -.206E+03 -.881E+02 -.169E+01 0.155E+02 0.105E+02 -.300E-05 -.441E-03 -.195E-03
-.180E+03 -.625E+02 0.377E+02 0.190E+03 0.675E+02 -.310E+02 -.100E+02 -.501E+01 -.685E+01 -.207E-03 0.217E-03 -.663E-04
0.111E+03 0.696E+02 -.176E+03 -.114E+03 -.756E+02 0.192E+03 0.242E+01 0.568E+01 -.160E+02 0.642E-05 0.190E-03 -.373E-03
0.151E+03 -.119E+03 0.894E+02 -.169E+03 0.123E+03 -.107E+03 0.185E+02 -.444E+01 0.177E+02 0.394E-03 0.439E-03 0.106E-03
0.104E+03 0.154E+03 -.120E+02 -.106E+03 -.156E+03 0.116E+02 0.242E+01 0.229E+01 0.343E+00 0.313E-03 -.685E-03 -.508E-03
-.173E+03 0.799E+02 0.512E+02 0.176E+03 -.799E+02 -.522E+02 -.275E+01 -.152E+00 0.104E+01 -.207E-03 -.196E-03 -.442E-04
0.100E+03 -.910E+02 -.143E+03 -.997E+02 0.930E+02 0.146E+03 -.543E+00 -.170E+01 -.275E+01 -.485E-05 0.820E-03 0.146E-03
-.570E+02 -.157E+03 0.821E+02 0.611E+02 0.158E+03 -.854E+02 -.435E+01 -.162E+01 0.299E+01 -.652E-04 0.170E-03 -.306E-04
0.775E+01 0.400E+02 -.316E+02 -.765E+01 -.423E+02 0.335E+02 -.870E-01 0.239E+01 -.205E+01 0.109E-04 -.921E-04 -.207E-04
0.417E+02 0.205E+02 0.303E+02 -.439E+02 -.209E+02 -.324E+02 0.226E+01 0.329E+00 0.218E+01 0.388E-04 -.502E-04 -.163E-04
-.282E+02 0.154E+02 0.463E+02 0.293E+02 -.161E+02 -.493E+02 -.967E+00 0.553E+00 0.299E+01 0.137E-05 -.342E-04 -.404E-04
-.445E+02 0.149E+02 -.262E+02 0.465E+02 -.155E+02 0.283E+02 -.217E+01 0.465E+00 -.220E+01 -.462E-05 -.108E-04 0.638E-05
0.466E+02 -.166E+02 -.233E+02 -.494E+02 0.173E+02 0.239E+02 0.295E+01 -.658E+00 -.897E+00 0.183E-04 0.577E-04 0.644E-04
-.160E+02 -.255E+02 -.488E+02 0.180E+02 0.268E+02 0.511E+02 -.203E+01 -.135E+01 -.202E+01 -.215E-04 0.803E-04 0.114E-04
-.128E+02 -.338E+02 -.107E+02 0.161E+02 0.359E+02 0.122E+02 -.403E+01 -.173E+01 -.177E+01 -.140E-04 0.763E-05 -.308E-05
-.163E+01 -.236E+02 0.503E+02 0.115E+01 0.243E+02 -.531E+02 0.314E+00 -.930E+00 0.297E+01 0.104E-04 0.475E-04 0.112E-04
-.357E+02 -.385E+02 -.902E+01 0.373E+02 0.404E+02 0.105E+02 -.217E+01 -.192E+01 -.103E+01 -.957E-04 0.273E-04 -.357E-04
0.308E+02 -.268E+02 0.939E+01 -.344E+02 0.258E+02 -.108E+02 0.424E+01 0.166E+01 0.163E+01 0.718E-04 0.286E-04 0.278E-04
-----------------------------------------------------------------------------------------------
-.228E+01 -.942E+01 -.677E+01 0.782E-13 0.675E-13 -.657E-13 0.227E+01 0.939E+01 0.677E+01 0.241E-03 0.577E-03 -.960E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75042 2.25421 4.86021 0.031256 -0.033605 0.130570
5.71466 4.76136 4.68333 0.129285 -0.016077 -0.164184
3.02190 3.53453 6.51977 -0.023009 -0.347169 0.150009
3.30890 5.77021 5.05545 0.558376 -0.117317 -0.060804
3.31213 2.16269 5.66195 0.110108 -0.012830 -0.095381
6.08677 3.17933 4.58062 -0.130532 -0.103037 0.078512
2.86152 5.15603 6.53264 0.211242 0.300886 -0.066602
4.85921 6.14065 4.47791 -0.209765 -0.346296 -0.289209
3.35420 1.02722 6.63438 0.011574 0.122788 -0.126498
2.24013 2.00125 4.63754 0.035353 -0.058556 0.059277
6.54647 2.90732 3.19448 0.078572 -0.142900 0.023985
7.12725 2.93645 5.62957 -0.101331 -0.121927 -0.166328
1.45546 5.47930 6.92760 0.119616 0.038235 -0.310250
3.81392 5.77936 7.48738 0.025892 -0.117267 0.265517
3.89058 8.11021 5.30320 -0.688635 0.393186 -0.242552
4.68857 6.56655 3.05191 -0.162432 -0.226246 0.142115
5.85272 7.11695 5.04385 -0.630055 0.070820 0.410546
3.21606 7.84156 5.02880 0.634486 0.717314 0.261278
-----------------------------------------------------------------------------------
total drift: -0.011264 -0.031105 -0.001067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6481635594 eV
energy without entropy= -90.6628979991 energy(sigma->0) = -90.65307504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.210
2 1.233 2.991 0.004 4.229
3 1.234 2.983 0.005 4.222
4 1.244 2.941 0.006 4.191
5 0.671 0.948 0.302 1.921
6 0.672 0.955 0.310 1.937
7 0.673 0.960 0.305 1.938
8 0.669 0.930 0.288 1.887
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.151 0.001 0.000 0.153
--------------------------------------------------
tot 9.15 15.68 1.23 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.993
User time (sec): 157.125
System time (sec): 0.868
Elapsed time (sec): 158.156
Maximum memory used (kb): 885040.
Average memory used (kb): N/A
Minor page faults: 171668
Major page faults: 0
Voluntary context switches: 2054