./iterations/neb0_image09_iter115_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 01:50:38
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 0.215 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.676- 7 1.65 5 1.65
4 0.370 0.582 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.679- 5 1.49
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.883 0.415- 18 0.76
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.304 0.852 0.482- 15 0.76
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)
0.471852510 0.214628150 0.494097750
0.561632930 0.452128400 0.401104810
0.327059140 0.353239040 0.676225000
0.370205530 0.582319720 0.539791480
0.335286910 0.216272420 0.585424070
0.603563070 0.299450110 0.444598940
0.297082570 0.514892950 0.670542840
0.507833830 0.598881190 0.451168260
0.338869710 0.100901950 0.678964440
0.217945100 0.210600650 0.493792120
0.658893720 0.231515720 0.324959440
0.702173340 0.307193540 0.556069770
0.151005340 0.538333100 0.657185200
0.351415140 0.574560160 0.795348440
0.322858780 0.882978370 0.415028000
0.476358680 0.677946240 0.329961870
0.612058940 0.664405120 0.535217980
0.303990920 0.852271140 0.481577550
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)
0.47185251 0.21462815 0.49409775
0.56163293 0.45212840 0.40110481
0.32705914 0.35323904 0.67622500
0.37020553 0.58231972 0.53979148
0.33528691 0.21627242 0.58542407
0.60356307 0.29945011 0.44459894
0.29708257 0.51489295 0.67054284
0.50783383 0.59888119 0.45116826
0.33886971 0.10090195 0.67896444
0.21794510 0.21060065 0.49379212
0.65889372 0.23151572 0.32495944
0.70217334 0.30719354 0.55606977
0.15100534 0.53833310 0.65718520
0.35141514 0.57456016 0.79534844
0.32285878 0.88297837 0.41502800
0.47635868 0.67794624 0.32996187
0.61205894 0.66440512 0.53521798
0.30399092 0.85227114 0.48157755
position of ions in cartesian coordinates (Angst):
4.71852510 2.14628150 4.94097750
5.61632930 4.52128400 4.01104810
3.27059140 3.53239040 6.76225000
3.70205530 5.82319720 5.39791480
3.35286910 2.16272420 5.85424070
6.03563070 2.99450110 4.44598940
2.97082570 5.14892950 6.70542840
5.07833830 5.98881190 4.51168260
3.38869710 1.00901950 6.78964440
2.17945100 2.10600650 4.93792120
6.58893720 2.31515720 3.24959440
7.02173340 3.07193540 5.56069770
1.51005340 5.38333100 6.57185200
3.51415140 5.74560160 7.95348440
3.22858780 8.82978370 4.15028000
4.76358680 6.77946240 3.29961870
6.12058940 6.64405120 5.35217980
3.03990920 8.52271140 4.81577550
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4063 (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) : 0.3747527E+03 (-0.1428153E+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 = 1078.79680500
-Hartree energ DENC = -2869.98972960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09145264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01881628
eigenvalues EBANDS = -266.88949292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.75266939 eV
energy without entropy = 374.73385312 energy(sigma->0) = 374.74639730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722528E+03 (-0.3599061E+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 = 1078.79680500
-Hartree energ DENC = -2869.98972960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09145264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00376614
eigenvalues EBANDS = -639.12724263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49986955 eV
energy without entropy = 2.49610341 energy(sigma->0) = 2.49861417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9920760E+02 (-0.9887264E+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 = 1078.79680500
-Hartree energ DENC = -2869.98972960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09145264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01445166
eigenvalues EBANDS = -738.34552367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70772598 eV
energy without entropy = -96.72217764 energy(sigma->0) = -96.71254320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4536668E+01 (-0.4527193E+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 = 1078.79680500
-Hartree energ DENC = -2869.98972960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09145264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01866024
eigenvalues EBANDS = -742.88640068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24439441 eV
energy without entropy = -101.26305465 energy(sigma->0) = -101.25061449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8929069E-01 (-0.8925212E-01)
number of electron 50.0000051 magnetization
augmentation part 2.6999441 magnetization
Broyden mixing:
rms(total) = 0.22709E+01 rms(broyden)= 0.22700E+01
rms(prec ) = 0.27739E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -2869.98972960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09145264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01832265
eigenvalues EBANDS = -742.97535378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33368510 eV
energy without entropy = -101.35200774 energy(sigma->0) = -101.33979265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8662351E+01 (-0.3088285E+01)
number of electron 50.0000042 magnetization
augmentation part 2.1323180 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -2972.06068594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92296224
PAW double counting = 3159.31454711 -3097.70824402
entropy T*S EENTRO = 0.01733533
eigenvalues EBANDS = -637.58920526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67133435 eV
energy without entropy = -92.68866968 energy(sigma->0) = -92.67711280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8676611E+00 (-0.1711161E+00)
number of electron 50.0000041 magnetization
augmentation part 2.0457041 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47967E+00
rms(prec ) = 0.58373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1134 1.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -2998.56600465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10512780
PAW double counting = 4883.51710226 -4822.03843880
entropy T*S EENTRO = 0.01535213
eigenvalues EBANDS = -612.26876818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80367325 eV
energy without entropy = -91.81902538 energy(sigma->0) = -91.80879062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764712E+00 (-0.5419280E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0646143 magnetization
Broyden mixing:
rms(total) = 0.16350E+00 rms(broyden)= 0.16349E+00
rms(prec ) = 0.22294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1954 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3014.24189364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40489046
PAW double counting = 5653.82943914 -5592.36220846
entropy T*S EENTRO = 0.01414172
eigenvalues EBANDS = -597.50352750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42720209 eV
energy without entropy = -91.44134380 energy(sigma->0) = -91.43191599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8285154E-01 (-0.1314687E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0669103 magnetization
Broyden mixing:
rms(total) = 0.42385E-01 rms(broyden)= 0.42364E-01
rms(prec ) = 0.85935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
2.4411 1.0969 1.0969 1.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3030.09942621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41020623
PAW double counting = 5957.24190061 -5895.82779411
entropy T*S EENTRO = 0.01412242
eigenvalues EBANDS = -582.51531569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34435055 eV
energy without entropy = -91.35847297 energy(sigma->0) = -91.34905802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8859992E-02 (-0.4580183E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0562077 magnetization
Broyden mixing:
rms(total) = 0.30406E-01 rms(broyden)= 0.30394E-01
rms(prec ) = 0.53521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
2.4848 2.4848 0.9525 1.1637 1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3040.10548323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80084377
PAW double counting = 5969.70041696 -5908.30139942
entropy T*S EENTRO = 0.01445719
eigenvalues EBANDS = -572.87628203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33549056 eV
energy without entropy = -91.34994775 energy(sigma->0) = -91.34030962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4446774E-02 (-0.1304233E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0636061 magnetization
Broyden mixing:
rms(total) = 0.14308E-01 rms(broyden)= 0.14299E-01
rms(prec ) = 0.30004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
2.8162 1.9473 1.9473 0.9524 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3041.29861336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70431888
PAW double counting = 5887.76687520 -5826.31970403
entropy T*S EENTRO = 0.01438967
eigenvalues EBANDS = -571.63915989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33993733 eV
energy without entropy = -91.35432700 energy(sigma->0) = -91.34473389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2944249E-02 (-0.2977714E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0638640 magnetization
Broyden mixing:
rms(total) = 0.11136E-01 rms(broyden)= 0.11135E-01
rms(prec ) = 0.19369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7795
3.6151 2.5549 1.9935 0.9783 1.0194 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3044.39017683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80662838
PAW double counting = 5905.58281040 -5844.13335753
entropy T*S EENTRO = 0.01436312
eigenvalues EBANDS = -568.65510532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34288158 eV
energy without entropy = -91.35724470 energy(sigma->0) = -91.34766929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3813715E-02 (-0.1453041E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0614278 magnetization
Broyden mixing:
rms(total) = 0.44084E-02 rms(broyden)= 0.44052E-02
rms(prec ) = 0.88856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8683
4.4126 2.5485 2.1880 1.4819 0.9544 1.0409 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3045.97701615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82049636
PAW double counting = 5906.22698959 -5844.77852597
entropy T*S EENTRO = 0.01441114
eigenvalues EBANDS = -567.08500647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34669530 eV
energy without entropy = -91.36110644 energy(sigma->0) = -91.35149901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3446845E-02 (-0.6510815E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0609385 magnetization
Broyden mixing:
rms(total) = 0.36306E-02 rms(broyden)= 0.36284E-02
rms(prec ) = 0.57225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
5.4129 2.6540 2.3237 1.4829 0.9193 1.0888 1.0888 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.62284137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82832999
PAW double counting = 5913.09181571 -5851.64446122
entropy T*S EENTRO = 0.01444128
eigenvalues EBANDS = -566.44938273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35014214 eV
energy without entropy = -91.36458342 energy(sigma->0) = -91.35495590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1284449E-02 (-0.1292143E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0605647 magnetization
Broyden mixing:
rms(total) = 0.34014E-02 rms(broyden)= 0.34010E-02
rms(prec ) = 0.48254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
6.2631 2.8213 2.3784 1.9517 1.2071 1.2071 0.9520 0.9520 1.1175 1.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.80394193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83243168
PAW double counting = 5913.85082284 -5852.40485823
entropy T*S EENTRO = 0.01442638
eigenvalues EBANDS = -566.27226351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35142659 eV
energy without entropy = -91.36585297 energy(sigma->0) = -91.35623538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1445215E-02 (-0.3639048E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0617606 magnetization
Broyden mixing:
rms(total) = 0.19813E-02 rms(broyden)= 0.19788E-02
rms(prec ) = 0.27352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
6.8766 3.2637 2.5567 1.9593 1.1574 1.1574 1.2664 0.9526 0.9526 1.0874
1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.64062109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81748149
PAW double counting = 5906.81431495 -5845.36570513
entropy T*S EENTRO = 0.01440186
eigenvalues EBANDS = -566.42470009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35287180 eV
energy without entropy = -91.36727366 energy(sigma->0) = -91.35767242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3304716E-03 (-0.7052354E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0617015 magnetization
Broyden mixing:
rms(total) = 0.11843E-02 rms(broyden)= 0.11838E-02
rms(prec ) = 0.15700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0003
7.0291 3.4485 2.6004 2.2143 1.5608 1.0968 1.0968 1.1151 1.1151 0.9051
0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.66312796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81833895
PAW double counting = 5908.14740336 -5846.69938413
entropy T*S EENTRO = 0.01441860
eigenvalues EBANDS = -566.40280729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35320228 eV
energy without entropy = -91.36762088 energy(sigma->0) = -91.35800848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2431679E-03 (-0.3644706E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0616816 magnetization
Broyden mixing:
rms(total) = 0.10665E-02 rms(broyden)= 0.10663E-02
rms(prec ) = 0.13175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0377
7.2743 4.1287 2.6407 2.4575 1.8127 1.1612 1.1612 1.0875 1.0875 0.9153
0.8918 0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.61505821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81598373
PAW double counting = 5907.26462728 -5845.81632439
entropy T*S EENTRO = 0.01441984
eigenvalues EBANDS = -566.44904990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35344544 eV
energy without entropy = -91.36786529 energy(sigma->0) = -91.35825206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7387363E-04 (-0.1072099E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0614846 magnetization
Broyden mixing:
rms(total) = 0.43821E-03 rms(broyden)= 0.43799E-03
rms(prec ) = 0.57234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.5960 4.3192 2.7522 2.4272 1.8601 0.9487 1.0025 1.0025 1.1077 1.1077
1.1221 1.1221 1.0232 1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.62869931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81725788
PAW double counting = 5908.39607721 -5846.94822660
entropy T*S EENTRO = 0.01441910
eigenvalues EBANDS = -566.43630379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35351932 eV
energy without entropy = -91.36793841 energy(sigma->0) = -91.35832568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2946023E-04 (-0.8911059E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0614257 magnetization
Broyden mixing:
rms(total) = 0.25034E-03 rms(broyden)= 0.24982E-03
rms(prec ) = 0.33903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0051
7.7455 4.5335 2.6574 2.6574 1.8252 1.4529 0.9779 0.9779 1.1411 1.1411
1.1300 1.1300 0.9338 0.9338 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.63349796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81770351
PAW double counting = 5908.59098756 -5847.14319621
entropy T*S EENTRO = 0.01441508
eigenvalues EBANDS = -566.43191696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35354878 eV
energy without entropy = -91.36796386 energy(sigma->0) = -91.35835380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1628482E-04 (-0.2360339E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0614180 magnetization
Broyden mixing:
rms(total) = 0.24084E-03 rms(broyden)= 0.24081E-03
rms(prec ) = 0.30853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
7.9137 4.7219 2.7072 2.7072 1.8889 1.8889 1.0389 1.0389 1.1655 1.1655
1.0833 1.0833 0.9332 0.9332 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.63225806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81763450
PAW double counting = 5908.75260706 -5847.30485388
entropy T*S EENTRO = 0.01441593
eigenvalues EBANDS = -566.43306680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35356506 eV
energy without entropy = -91.36798099 energy(sigma->0) = -91.35837037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.7286430E-05 (-0.1269333E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0614180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79680500
-Hartree energ DENC = -3046.63366867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81772273
PAW double counting = 5908.82308549 -5847.37533707
entropy T*S EENTRO = 0.01441712
eigenvalues EBANDS = -566.43174815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35357235 eV
energy without entropy = -91.36798947 energy(sigma->0) = -91.35837805
--------------------------------------------------------------------------------------------------------
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 -79.6811 2 -79.7008 3 -79.7240 4 -79.7313 5 -93.1352
6 -93.1258 7 -93.1599 8 -93.1361 9 -39.6802 10 -39.6472
11 -39.6992 12 -39.6439 13 -39.7101 14 -39.7048 15 -40.3629
16 -39.6936 17 -39.6630 18 -40.3723
E-fermi : -5.7262 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3227 2.00000
2 -23.7969 2.00000
3 -23.7870 2.00000
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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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-16.760 20.566 0.052 0.026 -0.003 -0.066 -0.033 0.004
-0.041 0.052 -10.246 0.013 -0.037 12.656 -0.017 0.049
-0.020 0.026 0.013 -10.253 0.065 -0.017 12.666 -0.087
0.002 -0.003 -0.037 0.065 -10.342 0.049 -0.087 12.784
0.052 -0.066 12.656 -0.017 0.049 -15.552 0.023 -0.066
0.026 -0.033 -0.017 12.666 -0.087 0.023 -15.565 0.117
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.144 0.069 -0.008 0.058 0.028 -0.003
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0.144 0.133 2.264 -0.029 0.073 0.278 -0.018 0.051
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 85.22545 1245.29114 -251.72190 -67.74433 -57.83555 -732.78481
Hartree 793.83967 1695.57021 557.21790 -51.30909 -38.19919 -474.09951
E(xc) -204.62691 -204.04884 -204.71315 -0.03150 -0.10439 -0.64784
Local -1459.64405 -3501.01798 -890.73613 118.61201 92.21762 1181.89391
n-local 15.18364 14.54606 14.96016 -0.06388 0.33045 0.74401
augment 7.63270 6.97809 7.89392 0.03125 0.05912 0.79196
Kinetic 751.93370 732.74551 756.40810 0.25666 3.55208 24.08573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9227308 -2.4027631 -3.1580514 -0.2488796 0.0201480 -0.0165461
in kB -4.6827331 -3.8496525 -5.0597584 -0.3987493 0.0322807 -0.0265098
external PRESSURE = -4.5307147 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.188E+03 0.588E+02 0.359E+02 -.204E+03 -.672E+02 -.884E+00 0.167E+02 0.836E+01 -.194E-04 -.791E-04 0.902E-04
-.120E+03 -.416E+02 0.168E+03 0.122E+03 0.427E+02 -.187E+03 -.217E+01 -.106E+01 0.187E+02 0.137E-03 0.184E-03 -.465E-03
0.739E+02 0.553E+02 -.191E+03 -.696E+02 -.602E+02 0.210E+03 -.428E+01 0.496E+01 -.189E+02 -.113E-03 -.195E-04 0.346E-03
0.939E+02 -.156E+03 0.191E+02 -.107E+03 0.166E+03 -.277E+02 0.126E+02 -.981E+01 0.854E+01 -.103E-03 0.214E-03 -.169E-04
0.113E+03 0.141E+03 -.237E+02 -.115E+03 -.144E+03 0.237E+02 0.257E+01 0.215E+01 -.916E-02 -.125E-03 0.969E-04 0.238E-03
-.168E+03 0.785E+02 0.406E+02 0.172E+03 -.794E+02 -.405E+02 -.331E+01 0.906E+00 -.123E+00 0.129E-04 0.389E-03 -.170E-03
0.110E+03 -.899E+02 -.130E+03 -.112E+03 0.915E+02 0.132E+03 0.179E+01 -.164E+01 -.221E+01 0.151E-03 0.123E-04 -.116E-03
-.794E+02 -.154E+03 0.579E+02 0.813E+02 0.157E+03 -.586E+02 -.185E+01 -.286E+01 0.705E+00 -.155E-03 -.269E-03 0.146E-04
0.835E+01 0.405E+02 -.321E+02 -.826E+01 -.429E+02 0.341E+02 -.791E-01 0.249E+01 -.202E+01 -.363E-04 -.414E-04 0.362E-04
0.458E+02 0.165E+02 0.253E+02 -.483E+02 -.166E+02 -.273E+02 0.248E+01 0.127E+00 0.195E+01 -.338E-04 -.144E-05 0.236E-04
-.299E+02 0.256E+02 0.394E+02 0.311E+02 -.271E+02 -.420E+02 -.120E+01 0.148E+01 0.261E+01 0.299E-04 -.336E-05 -.628E-04
-.459E+02 0.721E+01 -.283E+02 0.480E+02 -.708E+01 0.307E+02 -.209E+01 -.164E+00 -.235E+01 0.420E-04 0.327E-04 0.331E-04
0.513E+02 -.149E+02 -.868E+01 -.545E+02 0.154E+02 0.838E+01 0.314E+01 -.504E+00 0.288E+00 -.180E-04 -.326E-05 0.398E-04
-.509E+01 -.247E+02 -.485E+02 0.627E+01 0.260E+02 0.512E+02 -.117E+01 -.128E+01 -.269E+01 0.655E-05 0.281E-04 0.349E-04
0.459E+01 -.127E+02 0.278E+02 -.342E+01 0.147E+02 -.320E+02 -.123E+01 -.200E+01 0.438E+01 0.345E-04 -.132E-04 0.388E-04
0.114E+01 -.323E+02 0.428E+02 -.185E+01 0.340E+02 -.455E+02 0.691E+00 -.173E+01 0.266E+01 0.113E-04 0.243E-04 -.304E-04
-.397E+02 -.322E+02 -.191E+02 0.419E+02 0.336E+02 0.209E+02 -.220E+01 -.139E+01 -.177E+01 -.178E-04 0.558E-05 0.860E-05
0.168E+02 -.240E+01 -.121E+02 -.180E+02 0.470E+00 0.163E+02 0.125E+01 0.204E+01 -.436E+01 0.479E-04 0.565E-05 0.900E-05
-----------------------------------------------------------------------------------------------
-.414E+01 -.850E+01 -.138E+02 0.711E-14 0.532E-13 -.142E-13 0.411E+01 0.846E+01 0.138E+02 -.147E-03 0.563E-03 0.519E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71853 2.14628 4.94098 0.013942 -0.019731 0.018008
5.61633 4.52128 4.01105 0.033128 0.000567 -0.047295
3.27059 3.53239 6.76225 0.003433 0.027853 0.048107
3.70206 5.82320 5.39791 -0.001945 0.040854 -0.011589
3.35287 2.16272 5.85424 -0.009159 -0.042485 -0.021750
6.03563 2.99450 4.44599 -0.031601 -0.024819 0.013162
2.97083 5.14893 6.70543 0.016249 -0.026049 -0.015594
5.07834 5.98881 4.51168 -0.029563 -0.002712 0.036273
3.38870 1.00902 6.78964 0.011265 0.011500 -0.014857
2.17945 2.10601 4.93792 0.004694 -0.018883 0.001796
6.58894 2.31516 3.24959 0.008942 -0.012119 -0.003230
7.02173 3.07194 5.56070 0.019016 -0.030603 0.009018
1.51005 5.38333 6.57185 -0.023915 0.013999 -0.018513
3.51415 5.74560 7.95348 0.017227 -0.000397 0.015518
3.22859 8.82978 4.15028 -0.056990 -0.032073 0.172558
4.76359 6.77946 3.29962 -0.015787 0.013052 -0.013826
6.12059 6.64405 5.35218 0.011274 -0.004866 0.003872
3.03991 8.52271 4.81578 0.029789 0.106912 -0.171657
-----------------------------------------------------------------------------------
total drift: -0.036378 -0.039030 -0.009026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3535723494 eV
energy without entropy= -91.3679894662 energy(sigma->0) = -91.35837805
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.236 2.976 0.005 4.217
3 1.237 2.972 0.005 4.214
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.958 0.307 1.937
7 0.673 0.957 0.306 1.936
8 0.673 0.957 0.306 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.449
User time (sec): 157.649
System time (sec): 0.800
Elapsed time (sec): 158.570
Maximum memory used (kb): 893204.
Average memory used (kb): N/A
Minor page faults: 170176
Major page faults: 0
Voluntary context switches: 2232