./iterations/neb0_image09_iter184_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:04:21
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 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.568 0.452 0.401- 6 1.64 8 1.64
3 0.323 0.349 0.678- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.334 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.355 0.568 0.798- 7 1.49
15 0.319 0.905 0.426- 18 0.74
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.288 0.856 0.474- 15 0.74
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)
0.471937790 0.216400900 0.494088210
0.568032850 0.452211780 0.401082130
0.323255420 0.349360870 0.677854160
0.374549220 0.578182490 0.542993660
0.333583480 0.215477150 0.582289180
0.605503520 0.298236030 0.444482720
0.299246830 0.511950420 0.672873790
0.510479480 0.597527450 0.452232350
0.335760490 0.097172020 0.671572930
0.218265270 0.212727650 0.488099850
0.659480520 0.229123830 0.324758490
0.704503020 0.302359990 0.555920590
0.153970620 0.540811400 0.659227730
0.355455390 0.568353060 0.798433270
0.318789820 0.904621990 0.425845940
0.474250100 0.676006780 0.331760930
0.614796000 0.665652140 0.533937480
0.288226290 0.856342000 0.473604320
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)
0.47193779 0.21640090 0.49408821
0.56803285 0.45221178 0.40108213
0.32325542 0.34936087 0.67785416
0.37454922 0.57818249 0.54299366
0.33358348 0.21547715 0.58228918
0.60550352 0.29823603 0.44448272
0.29924683 0.51195042 0.67287379
0.51047948 0.59752745 0.45223235
0.33576049 0.09717202 0.67157293
0.21826527 0.21272765 0.48809985
0.65948052 0.22912383 0.32475849
0.70450302 0.30235999 0.55592059
0.15397062 0.54081140 0.65922773
0.35545539 0.56835306 0.79843327
0.31878982 0.90462199 0.42584594
0.47425010 0.67600678 0.33176093
0.61479600 0.66565214 0.53393748
0.28822629 0.85634200 0.47360432
position of ions in cartesian coordinates (Angst):
4.71937790 2.16400900 4.94088210
5.68032850 4.52211780 4.01082130
3.23255420 3.49360870 6.77854160
3.74549220 5.78182490 5.42993660
3.33583480 2.15477150 5.82289180
6.05503520 2.98236030 4.44482720
2.99246830 5.11950420 6.72873790
5.10479480 5.97527450 4.52232350
3.35760490 0.97172020 6.71572930
2.18265270 2.12727650 4.88099850
6.59480520 2.29123830 3.24758490
7.04503020 3.02359990 5.55920590
1.53970620 5.40811400 6.59227730
3.55455390 5.68353060 7.98433270
3.18789820 9.04621990 4.25845940
4.74250100 6.76006780 3.31760930
6.14796000 6.65652140 5.33937480
2.88226290 8.56342000 4.73604320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
Maximum index for augmentation-charges 4060 (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) : 0.3742856E+03 (-0.1428276E+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 = 1069.42468478
-Hartree energ DENC = -2860.63338783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01944866
eigenvalues EBANDS = -267.31596622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.28558100 eV
energy without entropy = 374.26613234 energy(sigma->0) = 374.27909812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710457E+03 (-0.3583058E+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 = 1069.42468478
-Hartree energ DENC = -2860.63338783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146068
eigenvalues EBANDS = -638.34371271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23984653 eV
energy without entropy = 3.23838585 energy(sigma->0) = 3.23935964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000707E+03 (-0.9974174E+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 = 1069.42468478
-Hartree energ DENC = -2860.63338783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457568
eigenvalues EBANDS = -738.42753690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83086266 eV
energy without entropy = -96.84543834 energy(sigma->0) = -96.83572122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4447740E+01 (-0.4437546E+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 = 1069.42468478
-Hartree energ DENC = -2860.63338783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01829025
eigenvalues EBANDS = -742.87899140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27860258 eV
energy without entropy = -101.29689284 energy(sigma->0) = -101.28469933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8636318E-01 (-0.8632342E-01)
number of electron 49.9999966 magnetization
augmentation part 2.7012934 magnetization
Broyden mixing:
rms(total) = 0.22720E+01 rms(broyden)= 0.22711E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -2860.63338783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01791744
eigenvalues EBANDS = -742.96498176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36496576 eV
energy without entropy = -101.38288320 energy(sigma->0) = -101.37093824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8680858E+01 (-0.3097780E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1320774 magnetization
Broyden mixing:
rms(total) = 0.11923E+01 rms(broyden)= 0.11919E+01
rms(prec ) = 0.13249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -2962.66344986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91380450
PAW double counting = 3157.72221631 -3096.11588664
entropy T*S EENTRO = 0.01779995
eigenvalues EBANDS = -637.61842824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68410800 eV
energy without entropy = -92.70190795 energy(sigma->0) = -92.69004132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8743001E+00 (-0.1722135E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0465498 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1111 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -2989.01366853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09949159
PAW double counting = 4876.49081833 -4815.00959174
entropy T*S EENTRO = 0.01562711
eigenvalues EBANDS = -612.45232066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80980792 eV
energy without entropy = -91.82543503 energy(sigma->0) = -91.81501696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766383E+00 (-0.5449800E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0651109 magnetization
Broyden mixing:
rms(total) = 0.16281E+00 rms(broyden)= 0.16280E+00
rms(prec ) = 0.22159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1947 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3004.68880295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40995369
PAW double counting = 5648.19096410 -5586.72282949
entropy T*S EENTRO = 0.01428788
eigenvalues EBANDS = -597.69657879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43316960 eV
energy without entropy = -91.44745747 energy(sigma->0) = -91.43793222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8119692E-01 (-0.1314118E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0674032 magnetization
Broyden mixing:
rms(total) = 0.42414E-01 rms(broyden)= 0.42394E-01
rms(prec ) = 0.85164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
2.4355 1.0965 1.0965 1.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3020.39778034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41313543
PAW double counting = 5949.56469816 -5888.14939073
entropy T*S EENTRO = 0.01425823
eigenvalues EBANDS = -582.85672940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35197268 eV
energy without entropy = -91.36623091 energy(sigma->0) = -91.35672542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8252214E-02 (-0.4459608E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0568375 magnetization
Broyden mixing:
rms(total) = 0.29986E-01 rms(broyden)= 0.29974E-01
rms(prec ) = 0.52802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
2.4739 2.4739 0.9484 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3030.25713284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79988952
PAW double counting = 5961.62581137 -5900.22566713
entropy T*S EENTRO = 0.01461597
eigenvalues EBANDS = -573.36107334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34372046 eV
energy without entropy = -91.35833644 energy(sigma->0) = -91.34859245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4417010E-02 (-0.1205566E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0637232 magnetization
Broyden mixing:
rms(total) = 0.13338E-01 rms(broyden)= 0.13330E-01
rms(prec ) = 0.29242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
2.8067 1.9411 1.9411 0.9499 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3031.45399145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71008997
PAW double counting = 5883.72561568 -5822.27968632
entropy T*S EENTRO = 0.01455145
eigenvalues EBANDS = -572.12455278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34813747 eV
energy without entropy = -91.36268892 energy(sigma->0) = -91.35298796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3175453E-02 (-0.2915386E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0644645 magnetization
Broyden mixing:
rms(total) = 0.11350E-01 rms(broyden)= 0.11349E-01
rms(prec ) = 0.19407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
3.5676 2.5494 2.0148 0.9770 1.0091 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3034.44940145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80605806
PAW double counting = 5898.55206176 -5837.10188807
entropy T*S EENTRO = 0.01451066
eigenvalues EBANDS = -569.23248987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35131293 eV
energy without entropy = -91.36582359 energy(sigma->0) = -91.35614981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3635592E-02 (-0.1526797E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0618729 magnetization
Broyden mixing:
rms(total) = 0.41564E-02 rms(broyden)= 0.41529E-02
rms(prec ) = 0.86266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
4.4174 2.5627 2.1445 1.3701 0.9495 1.0354 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.07294670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82319121
PAW double counting = 5900.39724149 -5838.94856857
entropy T*S EENTRO = 0.01455890
eigenvalues EBANDS = -567.62826082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35494852 eV
energy without entropy = -91.36950742 energy(sigma->0) = -91.35980149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3082933E-02 (-0.5122856E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0615373 magnetization
Broyden mixing:
rms(total) = 0.34263E-02 rms(broyden)= 0.34245E-02
rms(prec ) = 0.55956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9161
5.4356 2.6692 2.3196 1.5040 0.9254 1.1063 1.1063 1.0891 1.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.64954182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82851049
PAW double counting = 5905.61729327 -5844.16926811
entropy T*S EENTRO = 0.01458462
eigenvalues EBANDS = -567.05944589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35803145 eV
energy without entropy = -91.37261608 energy(sigma->0) = -91.36289299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1664440E-02 (-0.1483215E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0611313 magnetization
Broyden mixing:
rms(total) = 0.32512E-02 rms(broyden)= 0.32508E-02
rms(prec ) = 0.45658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0011
6.2563 2.8186 2.3474 2.0231 1.2033 1.2033 0.9583 0.9583 1.1212 1.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.86515802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83276929
PAW double counting = 5906.67851584 -5845.23222229
entropy T*S EENTRO = 0.01456886
eigenvalues EBANDS = -566.84800554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35969589 eV
energy without entropy = -91.37426475 energy(sigma->0) = -91.36455218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1281462E-02 (-0.3190326E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0623573 magnetization
Broyden mixing:
rms(total) = 0.19856E-02 rms(broyden)= 0.19833E-02
rms(prec ) = 0.27033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
6.8465 3.1995 2.5311 1.9927 1.1573 1.1573 1.1643 0.9520 0.9520 1.0578
1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.70656012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81796611
PAW double counting = 5899.35623070 -5837.90697669
entropy T*S EENTRO = 0.01454432
eigenvalues EBANDS = -566.99601766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36097735 eV
energy without entropy = -91.37552168 energy(sigma->0) = -91.36582546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2795333E-03 (-0.5618232E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0622767 magnetization
Broyden mixing:
rms(total) = 0.11892E-02 rms(broyden)= 0.11888E-02
rms(prec ) = 0.15870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.0838 3.4144 2.6063 2.1950 1.6306 1.1392 1.1392 1.1216 1.1216 0.9326
0.9326 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.73209226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81947700
PAW double counting = 5901.44261401 -5839.99413566
entropy T*S EENTRO = 0.01456231
eigenvalues EBANDS = -566.97151827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36125689 eV
energy without entropy = -91.37581920 energy(sigma->0) = -91.36611099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2663791E-03 (-0.4760433E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0621596 magnetization
Broyden mixing:
rms(total) = 0.10664E-02 rms(broyden)= 0.10660E-02
rms(prec ) = 0.13418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
7.3486 4.1708 2.6504 2.4212 1.8565 1.1625 1.1625 1.0759 1.0759 0.9251
0.8821 0.8952 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.69805285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81812480
PAW double counting = 5901.25650078 -5839.80793382
entropy T*S EENTRO = 0.01456711
eigenvalues EBANDS = -567.00456526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36152327 eV
energy without entropy = -91.37609038 energy(sigma->0) = -91.36637897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6466814E-04 (-0.7274326E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0620168 magnetization
Broyden mixing:
rms(total) = 0.58163E-03 rms(broyden)= 0.58153E-03
rms(prec ) = 0.75533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0211
7.5476 4.3019 2.6982 2.3868 1.8920 1.0485 1.0485 1.1784 1.1784 1.1175
1.1175 0.9372 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.70150141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81863421
PAW double counting = 5901.87375122 -5840.42543544
entropy T*S EENTRO = 0.01456359
eigenvalues EBANDS = -567.00143609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36158793 eV
energy without entropy = -91.37615153 energy(sigma->0) = -91.36644247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3267693E-04 (-0.1628312E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0619971 magnetization
Broyden mixing:
rms(total) = 0.38030E-03 rms(broyden)= 0.37946E-03
rms(prec ) = 0.49980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0055
7.7487 4.5321 2.6399 2.6399 1.7699 1.5128 1.0029 1.0029 1.1357 1.1357
1.1363 1.1363 0.9349 0.9349 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.70559462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81892405
PAW double counting = 5901.79166950 -5840.34336942
entropy T*S EENTRO = 0.01455617
eigenvalues EBANDS = -566.99764228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36162061 eV
energy without entropy = -91.37617678 energy(sigma->0) = -91.36647267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1595610E-04 (-0.3462131E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0619886 magnetization
Broyden mixing:
rms(total) = 0.36408E-03 rms(broyden)= 0.36405E-03
rms(prec ) = 0.45955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9843
7.8549 4.6474 2.6475 2.6475 1.8524 1.8524 1.0145 1.0145 1.1861 1.1861
1.1060 1.1060 0.9324 0.9324 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.70280432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81878460
PAW double counting = 5901.94617560 -5840.49794340
entropy T*S EENTRO = 0.01455838
eigenvalues EBANDS = -567.00024341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36163657 eV
energy without entropy = -91.37619494 energy(sigma->0) = -91.36648936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5377770E-05 (-0.1136489E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0619886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.42468478
-Hartree energ DENC = -3036.70378829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81884945
PAW double counting = 5902.06825981 -5840.62005797
entropy T*S EENTRO = 0.01455970
eigenvalues EBANDS = -566.99930063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36164195 eV
energy without entropy = -91.37620164 energy(sigma->0) = -91.36649518
--------------------------------------------------------------------------------------------------------
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 -79.7048 2 -79.7145 3 -79.7191 4 -79.7630 5 -93.1362
6 -93.1419 7 -93.1572 8 -93.1631 9 -39.6830 10 -39.6619
11 -39.6931 12 -39.6397 13 -39.6901 14 -39.6898 15 -40.4647
16 -39.6909 17 -39.6792 18 -40.4694
E-fermi : -5.7242 XC(G=0): -2.5990 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.8055 2.00000
3 -23.7985 2.00000
4 -23.2540 2.00000
5 -14.2992 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.013 -10.256 0.065 -0.018 12.669 -0.087
0.003 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.794
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0.024 -0.030 -0.018 12.669 -0.087 0.024 -15.570 0.117
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.135 0.065 -0.010 0.055 0.026 -0.004
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0.135 0.125 2.261 -0.030 0.074 0.276 -0.019 0.051
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-0.004 -0.002 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 110.17523 1221.39863 -262.15129 -40.69264 -45.94578 -738.82485
Hartree 812.13150 1673.65269 550.91434 -35.25653 -28.48770 -476.68316
E(xc) -204.59626 -204.02638 -204.78380 0.03631 -0.10706 -0.67555
Local -1501.76971 -3453.78386 -876.35066 77.69635 70.16102 1189.44234
n-local 14.92481 14.29799 15.06516 -0.36588 0.34183 0.98933
augment 7.63562 6.97383 7.92191 0.00678 0.06443 0.80324
Kinetic 750.91822 731.39812 758.89384 -1.48375 3.84954 24.84257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0475322 -2.5559205 -2.9574480 -0.0593774 -0.1237084 -0.1060797
in kB -4.8826870 -4.0950379 -4.7383562 -0.0951331 -0.1982028 -0.1699585
external PRESSURE = -4.5720270 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.183E+03 0.579E+02 0.364E+02 -.199E+03 -.657E+02 -.100E+01 0.158E+02 0.769E+01 -.891E-05 0.312E-03 0.255E-03
-.125E+03 -.446E+02 0.166E+03 0.129E+03 0.463E+02 -.185E+03 -.381E+01 -.169E+01 0.188E+02 0.155E-03 0.237E-03 -.661E-03
0.803E+02 0.586E+02 -.191E+03 -.775E+02 -.645E+02 0.210E+03 -.278E+01 0.590E+01 -.196E+02 -.378E-04 0.131E-04 0.675E-03
0.882E+02 -.156E+03 0.157E+02 -.100E+03 0.166E+03 -.238E+02 0.119E+02 -.925E+01 0.802E+01 -.116E-03 0.218E-03 0.306E-04
0.114E+03 0.139E+03 -.180E+02 -.116E+03 -.142E+03 0.179E+02 0.251E+01 0.240E+01 0.136E+00 -.778E-03 0.448E-03 0.940E-03
-.166E+03 0.804E+02 0.403E+02 0.170E+03 -.815E+02 -.402E+02 -.338E+01 0.105E+01 -.857E-01 0.534E-03 0.114E-02 -.483E-03
0.107E+03 -.917E+02 -.130E+03 -.109E+03 0.933E+02 0.133E+03 0.168E+01 -.160E+01 -.223E+01 0.255E-03 -.348E-03 -.123E-03
-.757E+02 -.155E+03 0.577E+02 0.775E+02 0.158E+03 -.584E+02 -.177E+01 -.309E+01 0.745E+00 -.960E-04 -.578E-03 -.532E-04
0.888E+01 0.412E+02 -.308E+02 -.883E+01 -.438E+02 0.328E+02 -.525E-01 0.258E+01 -.194E+01 -.682E-04 -.475E-04 0.910E-04
0.454E+02 0.154E+02 0.267E+02 -.479E+02 -.155E+02 -.287E+02 0.245E+01 0.669E-01 0.200E+01 -.875E-04 0.149E-04 0.380E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.420E+02 -.117E+01 0.150E+01 0.260E+01 0.670E-04 0.249E-04 -.106E-03
-.455E+02 0.823E+01 -.283E+02 0.476E+02 -.816E+01 0.306E+02 -.209E+01 -.832E-01 -.234E+01 0.742E-04 0.719E-04 0.424E-04
0.508E+02 -.164E+02 -.869E+01 -.539E+02 0.170E+02 0.839E+01 0.311E+01 -.618E+00 0.292E+00 -.124E-04 -.154E-04 0.486E-04
-.590E+01 -.240E+02 -.486E+02 0.712E+01 0.252E+02 0.513E+02 -.120E+01 -.120E+01 -.270E+01 0.153E-04 0.123E-04 0.378E-04
0.108E+01 -.132E+02 0.226E+02 0.111E+01 0.166E+02 -.261E+02 -.210E+01 -.331E+01 0.331E+01 0.340E-04 -.252E-04 0.240E-04
0.285E+01 -.324E+02 0.424E+02 -.365E+01 0.341E+02 -.451E+02 0.795E+00 -.171E+01 0.263E+01 0.178E-04 0.845E-05 -.420E-04
-.392E+02 -.328E+02 -.185E+02 0.414E+02 0.342E+02 0.202E+02 -.221E+01 -.145E+01 -.172E+01 -.232E-04 -.973E-05 0.965E-05
0.206E+02 0.503E+01 -.687E+01 -.228E+02 -.852E+01 0.103E+02 0.212E+01 0.335E+01 -.329E+01 0.468E-04 -.113E-04 0.393E-04
-----------------------------------------------------------------------------------------------
-.303E+01 -.865E+01 -.123E+02 0.000E+00 0.764E-13 -.639E-13 0.302E+01 0.864E+01 0.123E+02 -.290E-04 0.146E-02 0.763E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71938 2.16401 4.94088 0.060741 0.013656 -0.037442
5.68033 4.52212 4.01082 -0.030941 0.036126 0.010798
3.23255 3.49361 6.77854 0.010767 -0.038415 -0.034622
3.74549 5.78182 5.42994 0.066612 0.043591 -0.081116
3.33583 2.15477 5.82289 -0.018151 0.022032 0.041786
6.05504 2.98236 4.44483 0.001460 -0.050393 0.011992
2.99247 5.11950 6.72874 -0.040521 0.018414 0.062780
5.10479 5.97527 4.52232 -0.022421 -0.024697 0.002389
3.35760 0.97172 6.71573 -0.006171 -0.020967 0.026054
2.18265 2.12728 4.88100 -0.007193 -0.011398 -0.006076
6.59481 2.29124 3.24758 -0.010736 0.000363 0.001742
7.04503 3.02360 5.55921 -0.003793 -0.014839 0.000762
1.53971 5.40811 6.59228 0.004230 0.001496 -0.009766
3.55455 5.68353 7.98433 0.008066 0.007188 0.003436
3.18790 9.04622 4.25846 0.086792 0.160686 -0.151355
4.74250 6.76007 3.31761 -0.003254 -0.003885 -0.002162
6.14796 6.65652 5.33937 0.002560 -0.004487 0.018824
2.88226 8.56342 4.73604 -0.098048 -0.134469 0.141975
-----------------------------------------------------------------------------------
total drift: -0.013396 -0.005548 0.012553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3616419457 eV
energy without entropy= -91.3762016433 energy(sigma->0) = -91.36649518
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.238 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.673 0.956 0.305 1.935
6 0.671 0.956 0.307 1.934
7 0.673 0.958 0.307 1.938
8 0.672 0.955 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 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 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.512
User time (sec): 158.633
System time (sec): 0.880
Elapsed time (sec): 159.661
Maximum memory used (kb): 884748.
Average memory used (kb): N/A
Minor page faults: 177129
Major page faults: 0
Voluntary context switches: 2614