iterations/neb0_image05_iter110_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 01:36:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.227 0.491- 5 1.62 6 1.66
2 0.532 0.482 0.425- 6 1.62 8 1.70
3 0.324 0.357 0.672- 7 1.62 5 1.66
4 0.335 0.595 0.537- 18 0.99 7 1.70 8 2.10
5 0.331 0.224 0.573- 9 1.48 10 1.49 1 1.62 3 1.66
6 0.592 0.333 0.449- 11 1.49 12 1.51 2 1.62 1 1.66
7 0.287 0.514 0.679- 14 1.48 13 1.49 3 1.62 4 1.70
8 0.507 0.650 0.428- 17 1.49 16 1.50 15 1.59 2 1.70 4 2.10
9 0.328 0.103 0.659- 5 1.48
10 0.214 0.228 0.482- 5 1.49
11 0.649 0.279 0.322- 6 1.49
12 0.694 0.329 0.559- 6 1.51
13 0.140 0.537 0.681- 7 1.49
14 0.359 0.576 0.792- 7 1.48
15 0.411 0.777 0.439- 8 1.59
16 0.525 0.675 0.282- 8 1.50
17 0.606 0.698 0.529- 8 1.49
18 0.305 0.689 0.532- 4 0.99
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)
0.470524520 0.227391510 0.490593970
0.532054260 0.481802250 0.424909170
0.324429500 0.356775800 0.672246770
0.335362940 0.595344060 0.536761310
0.330926730 0.223579400 0.573421340
0.591758070 0.332676840 0.448671070
0.286760240 0.514386320 0.678631470
0.507101260 0.650423200 0.428490240
0.328194470 0.102770750 0.659055100
0.213794080 0.227544480 0.482154620
0.648871810 0.278643560 0.322244930
0.694113790 0.328629130 0.559401690
0.139894790 0.536889160 0.680711180
0.359299680 0.576282470 0.792193210
0.410750240 0.776615310 0.438851210
0.524897290 0.675433050 0.281896540
0.606153100 0.698248260 0.529052570
0.305199290 0.689082360 0.531771620
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)
0.47052452 0.22739151 0.49059397
0.53205426 0.48180225 0.42490917
0.32442950 0.35677580 0.67224677
0.33536294 0.59534406 0.53676131
0.33092673 0.22357940 0.57342134
0.59175807 0.33267684 0.44867107
0.28676024 0.51438632 0.67863147
0.50710126 0.65042320 0.42849024
0.32819447 0.10277075 0.65905510
0.21379408 0.22754448 0.48215462
0.64887181 0.27864356 0.32224493
0.69411379 0.32862913 0.55940169
0.13989479 0.53688916 0.68071118
0.35929968 0.57628247 0.79219321
0.41075024 0.77661531 0.43885121
0.52489729 0.67543305 0.28189654
0.60615310 0.69824826 0.52905257
0.30519929 0.68908236 0.53177162
position of ions in cartesian coordinates (Angst):
4.70524520 2.27391510 4.90593970
5.32054260 4.81802250 4.24909170
3.24429500 3.56775800 6.72246770
3.35362940 5.95344060 5.36761310
3.30926730 2.23579400 5.73421340
5.91758070 3.32676840 4.48671070
2.86760240 5.14386320 6.78631470
5.07101260 6.50423200 4.28490240
3.28194470 1.02770750 6.59055100
2.13794080 2.27544480 4.82154620
6.48871810 2.78643560 3.22244930
6.94113790 3.28629130 5.59401690
1.39894790 5.36889160 6.80711180
3.59299680 5.76282470 7.92193210
4.10750240 7.76615310 4.38851210
5.24897290 6.75433050 2.81896540
6.06153100 6.98248260 5.29052570
3.05199290 6.89082360 5.31771620
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
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 : 632
total energy-change (2. order) : 0.3727719E+03 (-0.1430214E+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 = 1129.60557740
-Hartree energ DENC = -2922.88735655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51964729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00497879
eigenvalues EBANDS = -267.18581523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.77189212 eV
energy without entropy = 372.77687090 energy(sigma->0) = 372.77355171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3690970E+03 (-0.3568050E+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 = 1129.60557740
-Hartree energ DENC = -2922.88735655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51964729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00428897
eigenvalues EBANDS = -636.29204886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67492624 eV
energy without entropy = 3.67063727 energy(sigma->0) = 3.67349658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9775511E+02 (-0.9739212E+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 = 1129.60557740
-Hartree energ DENC = -2922.88735655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51964729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184812
eigenvalues EBANDS = -734.05471936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.08018510 eV
energy without entropy = -94.09203323 energy(sigma->0) = -94.08413448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4714899E+01 (-0.4702636E+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 = 1129.60557740
-Hartree energ DENC = -2922.88735655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51964729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -738.76936780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79508406 eV
energy without entropy = -98.80668167 energy(sigma->0) = -98.79894993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1013098E+00 (-0.1012545E+00)
number of electron 49.9999976 magnetization
augmentation part 2.6587198 magnetization
Broyden mixing:
rms(total) = 0.21858E+01 rms(broyden)= 0.21848E+01
rms(prec ) = 0.26892E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -2922.88735655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51964729
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159724
eigenvalues EBANDS = -738.87067723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.89639386 eV
energy without entropy = -98.90799110 energy(sigma->0) = -98.90025961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8342405E+01 (-0.2865317E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1108259 magnetization
Broyden mixing:
rms(total) = 0.11214E+01 rms(broyden)= 0.11211E+01
rms(prec ) = 0.12622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3021.56428944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01565712
PAW double counting = 3058.57311302 -2996.90036166
entropy T*S EENTRO = 0.01226668
eigenvalues EBANDS = -636.93110296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55398863 eV
energy without entropy = -90.56625531 energy(sigma->0) = -90.55807753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8762895E+00 (-0.1806870E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0247721 magnetization
Broyden mixing:
rms(total) = 0.46873E+00 rms(broyden)= 0.46866E+00
rms(prec ) = 0.57795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
1.1308 1.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3047.50395168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10228942
PAW double counting = 4604.68103049 -4543.11102609
entropy T*S EENTRO = 0.01176183
eigenvalues EBANDS = -612.09853169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67769912 eV
energy without entropy = -89.68946095 energy(sigma->0) = -89.68161973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3896733E+00 (-0.6226958E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0448129 magnetization
Broyden mixing:
rms(total) = 0.15692E+00 rms(broyden)= 0.15691E+00
rms(prec ) = 0.22070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
2.1520 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3062.37026586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33060818
PAW double counting = 5293.01871625 -5231.44305198
entropy T*S EENTRO = 0.01162039
eigenvalues EBANDS = -598.07638138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28802581 eV
energy without entropy = -89.29964620 energy(sigma->0) = -89.29189927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8250726E-01 (-0.1254821E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0493192 magnetization
Broyden mixing:
rms(total) = 0.44747E-01 rms(broyden)= 0.44725E-01
rms(prec ) = 0.93171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
2.3745 1.1476 1.1476 1.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3077.34801123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25384873
PAW double counting = 5541.58552882 -5480.05289142
entropy T*S EENTRO = 0.01162828
eigenvalues EBANDS = -583.89635032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20551855 eV
energy without entropy = -89.21714682 energy(sigma->0) = -89.20939464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1159895E-01 (-0.5057724E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0374023 magnetization
Broyden mixing:
rms(total) = 0.34285E-01 rms(broyden)= 0.34271E-01
rms(prec ) = 0.61557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
2.3249 2.3249 0.9093 1.1352 1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3086.34650922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63288537
PAW double counting = 5593.71287443 -5532.19840797
entropy T*S EENTRO = 0.01166202
eigenvalues EBANDS = -575.24715282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19391959 eV
energy without entropy = -89.20558161 energy(sigma->0) = -89.19780693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1683257E-02 (-0.1205150E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0433322 magnetization
Broyden mixing:
rms(total) = 0.12425E-01 rms(broyden)= 0.12417E-01
rms(prec ) = 0.33939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.6793 2.2639 1.0178 1.0178 1.1389 1.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3087.93204202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57181704
PAW double counting = 5530.08370472 -5468.52788166
entropy T*S EENTRO = 0.01165317
eigenvalues EBANDS = -573.64358269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19560285 eV
energy without entropy = -89.20725602 energy(sigma->0) = -89.19948724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1682226E-02 (-0.3342962E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0437828 magnetization
Broyden mixing:
rms(total) = 0.12593E-01 rms(broyden)= 0.12591E-01
rms(prec ) = 0.24882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
2.7404 2.7404 0.9376 1.2663 1.2663 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3090.53220746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65087560
PAW double counting = 5535.31960538 -5473.75818345
entropy T*S EENTRO = 0.01165846
eigenvalues EBANDS = -571.12976221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19728508 eV
energy without entropy = -89.20894354 energy(sigma->0) = -89.20117123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.5701555E-02 (-0.2973861E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0419824 magnetization
Broyden mixing:
rms(total) = 0.73102E-02 rms(broyden)= 0.73065E-02
rms(prec ) = 0.13352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
3.7991 2.3362 2.3362 0.9286 1.1226 1.1226 0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3092.38273978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66631204
PAW double counting = 5529.15570045 -5467.58859818
entropy T*S EENTRO = 0.01167104
eigenvalues EBANDS = -569.30606080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20298663 eV
energy without entropy = -89.21465768 energy(sigma->0) = -89.20687698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2655220E-02 (-0.8523831E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0413086 magnetization
Broyden mixing:
rms(total) = 0.54722E-02 rms(broyden)= 0.54713E-02
rms(prec ) = 0.90060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
4.6311 2.4752 2.4272 1.1959 1.1959 1.0273 0.9071 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.45105544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69735231
PAW double counting = 5536.73581802 -5475.16906713
entropy T*S EENTRO = 0.01166904
eigenvalues EBANDS = -568.27108725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20564185 eV
energy without entropy = -89.21731089 energy(sigma->0) = -89.20953153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2993884E-02 (-0.1010091E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0415322 magnetization
Broyden mixing:
rms(total) = 0.36164E-02 rms(broyden)= 0.36133E-02
rms(prec ) = 0.55699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
5.4260 2.6247 2.2017 1.4501 1.0496 1.0496 1.1347 1.1347 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.67480342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68987719
PAW double counting = 5532.12009845 -5470.55394727
entropy T*S EENTRO = 0.01166508
eigenvalues EBANDS = -568.04225437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20863574 eV
energy without entropy = -89.22030081 energy(sigma->0) = -89.21252409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1033196E-02 (-0.1284059E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0418737 magnetization
Broyden mixing:
rms(total) = 0.24412E-02 rms(broyden)= 0.24409E-02
rms(prec ) = 0.38068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8940
6.1796 2.8324 2.3687 1.9347 1.0800 1.0800 0.9278 1.0733 1.0733 1.1420
1.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.62152763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68151556
PAW double counting = 5531.10527362 -5469.53814791
entropy T*S EENTRO = 0.01166619
eigenvalues EBANDS = -568.08917735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20966893 eV
energy without entropy = -89.22133512 energy(sigma->0) = -89.21355766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1104605E-02 (-0.2033142E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0420538 magnetization
Broyden mixing:
rms(total) = 0.10431E-02 rms(broyden)= 0.10411E-02
rms(prec ) = 0.17777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9265
6.5953 3.0925 2.2935 2.2935 1.5565 1.0592 1.0592 1.1301 1.1301 0.9997
0.9997 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.65773181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67892453
PAW double counting = 5532.77991892 -5471.21307760
entropy T*S EENTRO = 0.01166740
eigenvalues EBANDS = -568.05120358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21077354 eV
energy without entropy = -89.22244094 energy(sigma->0) = -89.21466267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4884214E-03 (-0.4630226E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0419098 magnetization
Broyden mixing:
rms(total) = 0.63676E-03 rms(broyden)= 0.63649E-03
rms(prec ) = 0.97421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9616
7.1729 3.6381 2.5773 2.1991 1.0689 1.0689 1.4111 1.1077 1.1077 0.9297
0.9512 1.1339 1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.64697698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67821023
PAW double counting = 5533.60208953 -5472.03573994
entropy T*S EENTRO = 0.01166711
eigenvalues EBANDS = -568.06124051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21126196 eV
energy without entropy = -89.22292907 energy(sigma->0) = -89.21515100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1350808E-03 (-0.1158657E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0419079 magnetization
Broyden mixing:
rms(total) = 0.36433E-03 rms(broyden)= 0.36419E-03
rms(prec ) = 0.55569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9862
7.2633 3.9839 2.5879 2.0823 1.7557 1.7557 1.0689 1.0689 1.1405 1.1405
0.9262 0.9769 0.9769 1.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.64717851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67796767
PAW double counting = 5533.76431459 -5472.19781015
entropy T*S EENTRO = 0.01166659
eigenvalues EBANDS = -568.06108583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21139704 eV
energy without entropy = -89.22306363 energy(sigma->0) = -89.21528590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) :-0.1015483E-03 (-0.1832488E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0419434 magnetization
Broyden mixing:
rms(total) = 0.47270E-03 rms(broyden)= 0.47244E-03
rms(prec ) = 0.62077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.5426 4.5305 2.6468 2.6468 1.9858 1.4474 1.0682 1.0682 0.9076 0.9707
0.9707 1.1088 1.1088 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.63377381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67765076
PAW double counting = 5533.38133482 -5471.81471677
entropy T*S EENTRO = 0.01166613
eigenvalues EBANDS = -568.07438831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21149859 eV
energy without entropy = -89.22316471 energy(sigma->0) = -89.21538730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2134207E-04 (-0.2942233E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0419023 magnetization
Broyden mixing:
rms(total) = 0.32993E-03 rms(broyden)= 0.32990E-03
rms(prec ) = 0.42548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
7.6720 4.6826 2.8478 2.5446 2.0251 1.4702 1.1800 1.1800 1.0639 1.0639
1.1128 1.1128 1.0138 1.0138 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.63702720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67789774
PAW double counting = 5533.45020648 -5471.88370799
entropy T*S EENTRO = 0.01166646
eigenvalues EBANDS = -568.07128403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21151993 eV
energy without entropy = -89.22318639 energy(sigma->0) = -89.21540875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7068751E-05 (-0.3871785E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0419023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.60557740
-Hartree energ DENC = -3093.64287341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67817291
PAW double counting = 5533.49288519 -5471.92649303
entropy T*S EENTRO = 0.01166678
eigenvalues EBANDS = -568.06561403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21152700 eV
energy without entropy = -89.22319378 energy(sigma->0) = -89.21541592
--------------------------------------------------------------------------------------------------------
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 -79.5229 2 -79.0490 3 -80.0920 4 -80.9239 5 -93.2013
6 -92.8277 7 -93.6977 8 -92.7662 9 -39.7967 10 -39.7648
11 -39.3179 12 -39.3104 13 -40.1911 14 -40.1870 15 -38.5180
16 -38.9421 17 -39.3154 18 -44.5564
E-fermi : -4.9733 XC(G=0): -2.5948 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3262 2.00000
2 -24.2759 2.00000
3 -23.6181 2.00000
4 -22.9117 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 65.03647 1356.09588 -291.52889 -93.87052 -120.50544 -673.89793
Hartree 814.11840 1719.33781 560.17223 -53.82653 -79.85062 -469.68864
E(xc) -204.20697 -203.20173 -204.51744 -0.03620 -0.19925 -0.63632
Local -1465.23707 -3616.63262 -865.47495 141.34354 195.85162 1127.07674
n-local 13.49457 15.73157 14.97509 -2.55950 0.66387 2.73555
augment 8.01617 5.69449 8.28755 0.81583 0.12215 0.35437
Kinetic 759.14304 710.95468 768.19622 8.86955 3.90214 12.42789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1023357 -4.4868629 -2.3571360 0.7361688 -0.0155348 -1.6283400
in kB -3.3683146 -7.1887501 -3.7765499 1.1794730 -0.0248895 -2.6088894
external PRESSURE = -4.7778715 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
-----------------------------------------------------------------------------------------------
-.558E+02 0.199E+03 0.695E+02 0.622E+02 -.217E+03 -.788E+02 -.621E+01 0.184E+02 0.907E+01 0.303E-03 -.124E-02 -.766E-03
-.100E+03 -.402E+02 0.124E+03 0.935E+02 0.429E+02 -.131E+03 0.680E+01 -.243E+01 0.696E+01 -.476E-03 0.417E-03 -.638E-03
0.650E+02 0.698E+02 -.191E+03 -.579E+02 -.782E+02 0.208E+03 -.713E+01 0.846E+01 -.174E+02 0.611E-04 -.310E-03 0.310E-03
0.103E+03 -.103E+03 0.320E+02 -.916E+02 0.828E+02 -.505E+02 -.115E+02 0.201E+02 0.189E+02 0.105E-03 -.311E-03 -.951E-03
0.119E+03 0.147E+03 -.120E+02 -.121E+03 -.150E+03 0.108E+02 0.146E+01 0.263E+01 0.128E+01 0.558E-03 -.173E-03 -.500E-03
-.176E+03 0.648E+02 0.450E+02 0.179E+03 -.650E+02 -.459E+02 -.323E+01 0.158E+00 0.890E+00 -.715E-03 0.187E-03 -.278E-03
0.987E+02 -.807E+02 -.142E+03 -.101E+03 0.816E+02 0.145E+03 0.214E+01 -.917E+00 -.342E+01 0.786E-04 0.224E-03 -.241E-03
-.571E+02 -.145E+03 0.615E+02 0.641E+02 0.153E+03 -.652E+02 -.727E+01 -.749E+01 0.345E+01 -.718E-04 -.587E-03 -.180E-03
0.105E+02 0.423E+02 -.279E+02 -.105E+02 -.450E+02 0.298E+02 0.403E-01 0.265E+01 -.186E+01 0.105E-04 -.122E-03 -.809E-05
0.457E+02 0.164E+02 0.273E+02 -.482E+02 -.163E+02 -.294E+02 0.251E+01 -.680E-01 0.197E+01 -.654E-04 -.312E-04 -.110E-03
-.310E+02 0.207E+02 0.418E+02 0.322E+02 -.218E+02 -.445E+02 -.120E+01 0.115E+01 0.269E+01 0.427E-04 -.100E-03 -.119E-03
-.461E+02 0.799E+01 -.270E+02 0.480E+02 -.797E+01 0.290E+02 -.206E+01 0.107E+00 -.222E+01 0.978E-04 -.330E-04 0.317E-04
0.514E+02 -.125E+02 -.152E+02 -.546E+02 0.129E+02 0.154E+02 0.318E+01 -.464E+00 -.233E-01 -.127E-03 0.187E-04 0.201E-04
-.107E+02 -.241E+02 -.484E+02 0.123E+02 0.254E+02 0.510E+02 -.161E+01 -.134E+01 -.249E+01 0.548E-04 0.927E-04 0.126E-03
0.884E+01 -.440E+02 0.139E+02 -.982E+01 0.457E+02 -.139E+02 0.115E+01 -.204E+01 0.644E-01 0.293E-04 0.596E-04 -.518E-04
-.101E+02 -.217E+02 0.464E+02 0.107E+02 0.222E+02 -.493E+02 -.271E+00 -.544E+00 0.295E+01 0.381E-04 0.388E-04 -.477E-04
-.380E+02 -.291E+02 -.213E+02 0.402E+02 0.301E+02 0.233E+02 -.201E+01 -.104E+01 -.209E+01 -.129E-04 0.546E-04 -.439E-04
0.456E+02 -.973E+02 0.386E+01 -.479E+02 0.105E+03 -.461E+01 0.227E+01 -.754E+01 0.648E+00 0.924E-04 -.223E-03 -.396E-04
-----------------------------------------------------------------------------------------------
0.229E+02 -.298E+02 -.193E+02 -.426E-13 0.995E-13 -.870E-13 -.229E+02 0.298E+02 0.193E+02 0.493E-05 -.203E-02 -.349E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70525 2.27392 4.90594 0.187961 0.019650 -0.163329
5.32054 4.81802 4.24909 -0.002877 0.286536 0.092800
3.24430 3.56776 6.72247 -0.055287 0.059575 -0.039095
3.35363 5.95344 5.36761 -0.220267 -0.091374 0.342614
3.30927 2.23579 5.73421 -0.050948 0.028037 0.090482
5.91758 3.32677 4.48671 0.057187 -0.058994 0.008083
2.86760 5.14386 6.78631 -0.083201 0.029333 0.074737
5.07101 6.50423 4.28490 -0.192172 0.142108 -0.231563
3.28194 1.02771 6.59055 -0.005520 -0.025985 0.082074
2.13794 2.27544 4.82155 -0.037014 0.003152 -0.081671
6.48872 2.78644 3.22245 0.018318 0.054238 0.011708
6.94114 3.28629 5.59402 -0.183401 0.125273 -0.181539
1.39895 5.36889 6.80711 -0.049721 -0.027479 0.152519
3.59300 5.76282 7.92193 -0.038095 -0.023035 0.073252
4.10750 7.76615 4.38851 0.167816 -0.307879 -0.021637
5.24897 6.75433 2.81897 0.384462 -0.094045 0.001312
6.06153 6.98248 5.29053 0.187585 -0.066076 -0.114501
3.05199 6.89082 5.31772 -0.084826 -0.053036 -0.096247
-----------------------------------------------------------------------------------
total drift: 0.006634 -0.010995 0.005693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2115269981 eV
energy without entropy= -89.2231937763 energy(sigma->0) = -89.21541592
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.973 0.005 4.216
2 1.233 2.971 0.004 4.207
3 1.236 2.974 0.005 4.216
4 1.252 2.946 0.010 4.208
5 0.674 0.963 0.308 1.945
6 0.667 0.950 0.309 1.926
7 0.679 0.957 0.287 1.923
8 0.660 0.891 0.216 1.768
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.149 0.000 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 9.15 15.64 1.15 25.93
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.706
User time (sec): 157.838
System time (sec): 0.868
Elapsed time (sec): 158.850
Maximum memory used (kb): 882884.
Average memory used (kb): N/A
Minor page faults: 178651
Major page faults: 0
Voluntary context switches: 2863