./iterations/neb0_image08_iter270_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 09:06:16
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 0.474 0.217 0.494- 6 1.64 5 1.64
2 0.588 0.455 0.427- 8 1.64 6 1.64
3 0.316 0.352 0.670- 5 1.65 7 1.65
4 0.365 0.574 0.524- 7 1.64 8 1.65
5 0.333 0.216 0.578- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.613 0.295 0.453- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.298 0.516 0.662- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.509 0.597 0.445- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.334 0.100 0.671- 5 1.49
10 0.221 0.207 0.479- 5 1.50
11 0.664 0.234 0.327- 6 1.49
12 0.711 0.278 0.565- 6 1.49
13 0.154 0.551 0.659- 7 1.48
14 0.368 0.572 0.781- 7 1.49
15 0.314 0.917 0.475- 18 0.75
16 0.474 0.651 0.312- 8 1.48
17 0.595 0.688 0.523- 8 1.48
18 0.280 0.852 0.488- 15 0.75
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)
0.473723370 0.217414190 0.493579780
0.587778520 0.454608650 0.426943490
0.315541820 0.351999510 0.669798920
0.365109320 0.574125790 0.523984560
0.332794830 0.216251230 0.578244720
0.612946020 0.294722110 0.453384950
0.298414620 0.515985810 0.661723800
0.508515670 0.596641950 0.444597650
0.334430720 0.100077470 0.671475750
0.221290630 0.207379880 0.478982150
0.663511340 0.234023300 0.327298200
0.710906620 0.277873550 0.564798090
0.154124240 0.550953640 0.658618010
0.367997480 0.572063650 0.780682420
0.314313630 0.916743110 0.474893510
0.474149600 0.651263580 0.311552080
0.594966560 0.688312470 0.522795570
0.279571180 0.852077970 0.487704110
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)
0.47372337 0.21741419 0.49357978
0.58777852 0.45460865 0.42694349
0.31554182 0.35199951 0.66979892
0.36510932 0.57412579 0.52398456
0.33279483 0.21625123 0.57824472
0.61294602 0.29472211 0.45338495
0.29841462 0.51598581 0.66172380
0.50851567 0.59664195 0.44459765
0.33443072 0.10007747 0.67147575
0.22129063 0.20737988 0.47898215
0.66351134 0.23402330 0.32729820
0.71090662 0.27787355 0.56479809
0.15412424 0.55095364 0.65861801
0.36799748 0.57206365 0.78068242
0.31431363 0.91674311 0.47489351
0.47414960 0.65126358 0.31155208
0.59496656 0.68831247 0.52279557
0.27957118 0.85207797 0.48770411
position of ions in cartesian coordinates (Angst):
4.73723370 2.17414190 4.93579780
5.87778520 4.54608650 4.26943490
3.15541820 3.51999510 6.69798920
3.65109320 5.74125790 5.23984560
3.32794830 2.16251230 5.78244720
6.12946020 2.94722110 4.53384950
2.98414620 5.15985810 6.61723800
5.08515670 5.96641950 4.44597650
3.34430720 1.00077470 6.71475750
2.21290630 2.07379880 4.78982150
6.63511340 2.34023300 3.27298200
7.10906620 2.77873550 5.64798090
1.54124240 5.50953640 6.58618010
3.67997480 5.72063650 7.80682420
3.14313630 9.16743110 4.74893510
4.74149600 6.51263580 3.11552080
5.94966560 6.88312470 5.22795570
2.79571180 8.52077970 4.87704110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4066 (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) : 0.3741576E+03 (-0.1428278E+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 = 1075.92282642
-Hartree energ DENC = -2867.24010965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07290721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00207275
eigenvalues EBANDS = -267.32489824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15761647 eV
energy without entropy = 374.15554372 energy(sigma->0) = 374.15692555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3708999E+03 (-0.3594240E+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 = 1075.92282642
-Hartree energ DENC = -2867.24010965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07290721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00833391
eigenvalues EBANDS = -638.23108454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25769133 eV
energy without entropy = 3.24935743 energy(sigma->0) = 3.25491336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9990658E+02 (-0.9959548E+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 = 1075.92282642
-Hartree energ DENC = -2867.24010965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07290721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01427357
eigenvalues EBANDS = -738.14360294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64888740 eV
energy without entropy = -96.66316097 energy(sigma->0) = -96.65364526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4594392E+01 (-0.4582212E+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 = 1075.92282642
-Hartree energ DENC = -2867.24010965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07290721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711645
eigenvalues EBANDS = -742.74083808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24327966 eV
energy without entropy = -101.26039611 energy(sigma->0) = -101.24898515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9047381E-01 (-0.9042728E-01)
number of electron 49.9999869 magnetization
augmentation part 2.7025631 magnetization
Broyden mixing:
rms(total) = 0.22710E+01 rms(broyden)= 0.22701E+01
rms(prec ) = 0.27743E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -2867.24010965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07290721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01683490
eigenvalues EBANDS = -742.83103034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33375347 eV
energy without entropy = -101.35058837 energy(sigma->0) = -101.33936511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) : 0.8677899E+01 (-0.3094439E+01)
number of electron 49.9999889 magnetization
augmentation part 2.1331727 magnetization
Broyden mixing:
rms(total) = 0.11880E+01 rms(broyden)= 0.11877E+01
rms(prec ) = 0.13203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -2969.14197281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91693048
PAW double counting = 3156.33925922 -3094.73255199
entropy T*S EENTRO = 0.01935164
eigenvalues EBANDS = -637.61484905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65585490 eV
energy without entropy = -92.67520654 energy(sigma->0) = -92.66230544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8670461E+00 (-0.1703085E+00)
number of electron 49.9999892 magnetization
augmentation part 2.0482348 magnetization
Broyden mixing:
rms(total) = 0.47966E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.1113 1.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -2995.41722721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09722160
PAW double counting = 4868.01296362 -4806.53263059
entropy T*S EENTRO = 0.01672797
eigenvalues EBANDS = -612.52384183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78880883 eV
energy without entropy = -91.80553680 energy(sigma->0) = -91.79438482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3748595E+00 (-0.5427870E-01)
number of electron 49.9999891 magnetization
augmentation part 2.0662477 magnetization
Broyden mixing:
rms(total) = 0.16145E+00 rms(broyden)= 0.16144E+00
rms(prec ) = 0.21973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1923 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3011.06761415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41098537
PAW double counting = 5643.55042647 -5582.08367869
entropy T*S EENTRO = 0.01474298
eigenvalues EBANDS = -597.79678889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41394929 eV
energy without entropy = -91.42869227 energy(sigma->0) = -91.41886362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7960302E-01 (-0.1306138E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0688462 magnetization
Broyden mixing:
rms(total) = 0.42069E-01 rms(broyden)= 0.42048E-01
rms(prec ) = 0.84379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
2.4608 1.0992 1.0992 1.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3026.60561441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40444771
PAW double counting = 5938.67046187 -5877.25592252
entropy T*S EENTRO = 0.01457412
eigenvalues EBANDS = -583.12027065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33434627 eV
energy without entropy = -91.34892039 energy(sigma->0) = -91.33920431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8128587E-02 (-0.4629639E-02)
number of electron 49.9999891 magnetization
augmentation part 2.0578392 magnetization
Broyden mixing:
rms(total) = 0.30644E-01 rms(broyden)= 0.30632E-01
rms(prec ) = 0.52803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
2.5103 2.5103 0.9575 1.1737 1.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3036.65202851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80263666
PAW double counting = 5952.98822205 -5891.58957310
entropy T*S EENTRO = 0.01501138
eigenvalues EBANDS = -573.44846379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32621768 eV
energy without entropy = -91.34122906 energy(sigma->0) = -91.33122147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5061969E-02 (-0.1542544E-02)
number of electron 49.9999891 magnetization
augmentation part 2.0663189 magnetization
Broyden mixing:
rms(total) = 0.16065E-01 rms(broyden)= 0.16055E-01
rms(prec ) = 0.30465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
2.8698 2.0157 2.0157 0.9423 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3037.54437616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68809940
PAW double counting = 5866.23601950 -5804.78659632
entropy T*S EENTRO = 0.01494558
eigenvalues EBANDS = -572.49734927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33127965 eV
energy without entropy = -91.34622523 energy(sigma->0) = -91.33626151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2769971E-02 (-0.3078694E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0660746 magnetization
Broyden mixing:
rms(total) = 0.11227E-01 rms(broyden)= 0.11227E-01
rms(prec ) = 0.18970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8406
3.8731 2.5256 2.1546 1.1699 1.1699 0.9342 1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3040.68751232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80135334
PAW double counting = 5890.89055002 -5829.44140406
entropy T*S EENTRO = 0.01491491
eigenvalues EBANDS = -569.46992913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33404962 eV
energy without entropy = -91.34896453 energy(sigma->0) = -91.33902126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3842820E-02 (-0.2963803E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0617962 magnetization
Broyden mixing:
rms(total) = 0.62061E-02 rms(broyden)= 0.61997E-02
rms(prec ) = 0.98241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8742
4.4888 2.5791 2.1266 1.5705 1.1448 1.1448 0.9697 0.9697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.59462007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83212725
PAW double counting = 5896.59241358 -5835.14824461
entropy T*S EENTRO = 0.01499491
eigenvalues EBANDS = -567.59254111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33789244 eV
energy without entropy = -91.35288735 energy(sigma->0) = -91.34289074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3158024E-02 (-0.9755467E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0638518 magnetization
Broyden mixing:
rms(total) = 0.27359E-02 rms(broyden)= 0.27332E-02
rms(prec ) = 0.47985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
5.7503 2.7087 2.4201 1.7524 1.1180 1.1180 0.9254 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.63247801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81008150
PAW double counting = 5893.11439853 -5831.66574938
entropy T*S EENTRO = 0.01502442
eigenvalues EBANDS = -567.54030515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34105046 eV
energy without entropy = -91.35607488 energy(sigma->0) = -91.34605860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1399309E-02 (-0.1738506E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0635397 magnetization
Broyden mixing:
rms(total) = 0.16290E-02 rms(broyden)= 0.16286E-02
rms(prec ) = 0.29043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9887
6.2082 2.7853 2.1844 2.1844 0.9623 0.9623 1.1734 1.1734 1.1269 1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.92092190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81935027
PAW double counting = 5896.27534887 -5834.82933462
entropy T*S EENTRO = 0.01501682
eigenvalues EBANDS = -567.25988684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34244977 eV
energy without entropy = -91.35746659 energy(sigma->0) = -91.34745538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1041936E-02 (-0.1373832E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0636984 magnetization
Broyden mixing:
rms(total) = 0.10514E-02 rms(broyden)= 0.10505E-02
rms(prec ) = 0.17040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0602
6.9719 3.3543 2.5578 2.0201 1.5211 1.1419 1.1419 0.9501 0.9501 1.0266
1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.81462391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81036733
PAW double counting = 5892.40713290 -5830.95972692
entropy T*S EENTRO = 0.01497502
eigenvalues EBANDS = -567.35959376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34349171 eV
energy without entropy = -91.35846673 energy(sigma->0) = -91.34848338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3319158E-03 (-0.2835716E-05)
number of electron 49.9999891 magnetization
augmentation part 2.0635319 magnetization
Broyden mixing:
rms(total) = 0.85912E-03 rms(broyden)= 0.85897E-03
rms(prec ) = 0.11980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0334
7.1577 3.4646 2.5568 2.1629 1.6914 1.1436 1.1436 0.9255 0.9716 0.9716
1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.85874090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81315137
PAW double counting = 5893.95433224 -5832.50760895
entropy T*S EENTRO = 0.01498494
eigenvalues EBANDS = -567.31791994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34382362 eV
energy without entropy = -91.35880856 energy(sigma->0) = -91.34881860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1550895E-03 (-0.2148583E-05)
number of electron 49.9999891 magnetization
augmentation part 2.0635069 magnetization
Broyden mixing:
rms(total) = 0.40414E-03 rms(broyden)= 0.40362E-03
rms(prec ) = 0.58511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1030
7.4812 4.2616 2.5569 2.5569 1.7688 1.1213 1.1213 1.1538 1.1538 1.2619
0.9688 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.82694772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81170245
PAW double counting = 5892.91963550 -5831.47268426
entropy T*S EENTRO = 0.01500349
eigenvalues EBANDS = -567.34866580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34397871 eV
energy without entropy = -91.35898220 energy(sigma->0) = -91.34897988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.8288056E-04 (-0.8226640E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0634834 magnetization
Broyden mixing:
rms(total) = 0.32638E-03 rms(broyden)= 0.32630E-03
rms(prec ) = 0.43556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0590
7.6502 4.4584 2.6477 2.5109 1.8803 1.1083 1.1083 1.3124 1.1498 1.1498
0.9557 0.9557 0.9696 0.9696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.81136924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81107990
PAW double counting = 5892.91965383 -5831.47271183
entropy T*S EENTRO = 0.01499887
eigenvalues EBANDS = -567.36369074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34406159 eV
energy without entropy = -91.35906047 energy(sigma->0) = -91.34906122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1632140E-04 (-0.2487592E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0634222 magnetization
Broyden mixing:
rms(total) = 0.14662E-03 rms(broyden)= 0.14649E-03
rms(prec ) = 0.21696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0821
7.7625 4.6865 2.6738 2.6738 1.8020 1.1826 1.1826 1.4316 1.4316 1.1697
1.1697 1.2133 0.9397 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.82481498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81194848
PAW double counting = 5893.31923929 -5831.87248074
entropy T*S EENTRO = 0.01499481
eigenvalues EBANDS = -567.35094239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34407792 eV
energy without entropy = -91.35907273 energy(sigma->0) = -91.34907619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1742545E-04 (-0.2484933E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0634013 magnetization
Broyden mixing:
rms(total) = 0.12057E-03 rms(broyden)= 0.12048E-03
rms(prec ) = 0.15934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0751
7.9630 5.0299 3.0494 2.6409 1.9982 1.9982 1.1593 1.1593 1.1653 1.1653
1.1418 1.1418 0.9246 0.9246 0.8697 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.82623565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81199956
PAW double counting = 5893.12168439 -5831.67497458
entropy T*S EENTRO = 0.01499224
eigenvalues EBANDS = -567.34953892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34409534 eV
energy without entropy = -91.35908758 energy(sigma->0) = -91.34909275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2134319E-05 (-0.6807743E-07)
number of electron 49.9999891 magnetization
augmentation part 2.0634013 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.92282642
-Hartree energ DENC = -3042.82673564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81202316
PAW double counting = 5893.17470165 -5831.72798359
entropy T*S EENTRO = 0.01499129
eigenvalues EBANDS = -567.34907197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34409748 eV
energy without entropy = -91.35908877 energy(sigma->0) = -91.34909457
--------------------------------------------------------------------------------------------------------
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 -79.7117 2 -79.7832 3 -79.6900 4 -79.7505 5 -93.1454
6 -93.1718 7 -93.1454 8 -93.1878 9 -39.6507 10 -39.6198
11 -39.6457 12 -39.6296 13 -39.7160 14 -39.6935 15 -40.4829
16 -39.7476 17 -39.7301 18 -40.4823
E-fermi : -5.7074 XC(G=0): -2.5962 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.037 -0.021 0.000 0.046 0.027 -0.001
-16.767 20.575 0.047 0.027 -0.001 -0.059 -0.035 0.001
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-0.021 0.027 0.010 -10.252 0.060 -0.013 12.665 -0.081
0.000 -0.001 -0.037 0.060 -10.357 0.049 -0.081 12.805
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total augmentation occupancy for first ion, spin component: 1
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0.128 0.119 2.254 -0.025 0.073 0.273 -0.014 0.051
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-0.001 -0.000 0.051 -0.082 0.424 0.014 -0.023 0.081
------------------------ 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 257.62202 1237.16187 -418.86313 -57.55179 -70.60050 -694.31296
Hartree 926.91135 1681.79205 434.11687 -45.15442 -46.19736 -451.75267
E(xc) -204.49675 -203.91185 -204.94692 0.04878 -0.07064 -0.59850
Local -1760.94048 -3474.58334 -608.86439 104.64155 113.73753 1122.97822
n-local 14.63436 13.59917 15.67146 -0.53029 0.03568 0.97561
augment 7.55873 6.98355 8.04479 0.02756 0.08340 0.72586
Kinetic 747.98220 728.62967 764.38120 -1.29754 3.04650 21.74738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1955086 -2.7958314 -2.9270587 0.1838494 0.0345992 -0.2370579
in kB -5.1197715 -4.4794176 -4.6896670 0.2945593 0.0554340 -0.3798088
external PRESSURE = -4.7629520 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
-----------------------------------------------------------------------------------------------
-.324E+02 0.180E+03 0.636E+02 0.326E+02 -.195E+03 -.724E+02 -.226E+00 0.150E+02 0.882E+01 -.198E-04 -.332E-03 -.131E-03
-.165E+03 -.516E+02 0.112E+03 0.175E+03 0.548E+02 -.121E+03 -.108E+02 -.328E+01 0.887E+01 0.185E-03 0.136E-03 -.238E-03
0.942E+02 0.551E+02 -.188E+03 -.941E+02 -.604E+02 0.207E+03 -.862E-01 0.534E+01 -.196E+02 -.133E-03 -.181E-04 0.149E-03
0.106E+03 -.146E+03 0.490E+02 -.121E+03 0.154E+03 -.614E+02 0.146E+02 -.714E+01 0.122E+02 0.702E-04 0.214E-03 0.995E-04
0.111E+03 0.140E+03 -.167E+02 -.113E+03 -.142E+03 0.167E+02 0.242E+01 0.239E+01 0.885E-01 0.273E-03 -.132E-03 -.144E-03
-.164E+03 0.850E+02 0.392E+02 0.167E+03 -.870E+02 -.394E+02 -.311E+01 0.182E+01 0.143E+00 -.371E-03 0.444E-03 -.768E-04
0.101E+03 -.956E+02 -.133E+03 -.102E+03 0.976E+02 0.135E+03 0.110E+01 -.228E+01 -.185E+01 -.546E-04 0.769E-04 0.264E-03
-.657E+02 -.155E+03 0.737E+02 0.669E+02 0.158E+03 -.746E+02 -.142E+01 -.327E+01 0.110E+01 0.427E-03 -.442E-03 -.184E-03
0.879E+01 0.401E+02 -.320E+02 -.876E+01 -.425E+02 0.340E+02 -.362E-01 0.248E+01 -.200E+01 0.189E-05 -.467E-04 0.121E-04
0.437E+02 0.166E+02 0.283E+02 -.460E+02 -.168E+02 -.303E+02 0.233E+01 0.192E+00 0.208E+01 0.787E-05 -.124E-04 -.178E-05
-.282E+02 0.243E+02 0.412E+02 0.293E+02 -.256E+02 -.439E+02 -.108E+01 0.131E+01 0.271E+01 -.225E-04 0.555E-05 -.269E-04
-.435E+02 0.134E+02 -.287E+02 0.455E+02 -.137E+02 0.310E+02 -.206E+01 0.371E+00 -.234E+01 -.619E-05 0.254E-04 0.169E-04
0.497E+02 -.181E+02 -.116E+02 -.529E+02 0.188E+02 0.116E+02 0.311E+01 -.754E+00 0.728E-01 -.271E-05 0.467E-05 0.484E-04
-.982E+01 -.246E+02 -.484E+02 0.113E+02 0.259E+02 0.510E+02 -.148E+01 -.119E+01 -.255E+01 0.717E-06 0.304E-04 0.469E-04
-.204E-01 -.145E+02 0.988E+01 0.250E+01 0.191E+02 -.108E+02 -.239E+01 -.443E+01 0.889E+00 0.302E-04 -.155E-04 0.215E-04
0.328E+01 -.274E+02 0.474E+02 -.403E+01 0.286E+02 -.505E+02 0.773E+00 -.121E+01 0.292E+01 0.251E-04 0.572E-05 -.300E-04
-.339E+02 -.379E+02 -.162E+02 0.358E+02 0.400E+02 0.179E+02 -.187E+01 -.198E+01 -.169E+01 -.249E-04 -.346E-05 -.113E-04
0.218E+02 0.840E+01 0.141E+01 -.243E+02 -.130E+02 -.508E+00 0.240E+01 0.446E+01 -.878E+00 0.551E-04 0.313E-04 0.191E-04
-----------------------------------------------------------------------------------------------
-.216E+01 -.787E+01 -.902E+01 -.391E-13 -.172E-12 0.278E-14 0.217E+01 0.785E+01 0.902E+01 0.440E-03 -.292E-04 -.166E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73723 2.17414 4.93580 -0.032083 0.059429 0.026584
5.87779 4.54609 4.26943 0.045944 -0.080439 -0.018340
3.15542 3.52000 6.69799 0.009382 0.073759 -0.066078
3.65109 5.74126 5.23985 0.273170 0.112155 -0.227797
3.32795 2.16251 5.78245 -0.064583 -0.037943 0.013371
6.12946 2.94722 4.53385 0.052502 -0.125819 -0.024461
2.98415 5.15986 6.61724 -0.062303 -0.225836 0.189198
5.08516 5.96642 4.44598 -0.249576 -0.057978 0.144288
3.34431 1.00077 6.71476 -0.003626 0.077084 -0.050790
2.21291 2.07380 4.78982 0.060391 -0.004407 0.084251
6.63511 2.34023 3.27298 -0.026018 0.032204 0.031260
7.10907 2.77874 5.64798 -0.038249 0.067261 -0.039800
1.54124 5.50954 6.58618 -0.022334 0.001934 0.014655
3.67997 5.72064 7.80682 -0.013516 0.028353 0.007778
3.14314 9.16743 4.74894 0.096008 0.169589 -0.050566
4.74150 6.51264 3.11552 0.025633 0.021783 -0.108802
5.94967 6.88312 5.22796 0.047788 0.073212 0.053602
2.79571 8.52078 4.87704 -0.098531 -0.184340 0.021647
-----------------------------------------------------------------------------------
total drift: 0.003409 -0.019224 0.004457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3440974750 eV
energy without entropy= -91.3590887680 energy(sigma->0) = -91.34909457
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.233 2.984 0.004 4.221
3 1.237 2.968 0.005 4.210
4 1.237 2.971 0.005 4.213
5 0.672 0.951 0.304 1.927
6 0.670 0.953 0.308 1.931
7 0.674 0.959 0.306 1.939
8 0.673 0.956 0.306 1.935
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.064
User time (sec): 157.208
System time (sec): 0.856
Elapsed time (sec): 158.182
Maximum memory used (kb): 887904.
Average memory used (kb): N/A
Minor page faults: 154541
Major page faults: 0
Voluntary context switches: 3840