./iterations/neb0_image05_iter168_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 04:19:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.236 0.488- 6 1.63 5 1.63
2 0.540 0.495 0.484- 6 1.64 8 1.65
3 0.297 0.362 0.650- 5 1.64 7 1.64
4 0.222 0.589 0.516- 18 0.98 7 1.66
5 0.331 0.226 0.564- 9 1.47 10 1.48 1 1.63 3 1.64
6 0.596 0.342 0.462- 12 1.47 11 1.48 1 1.63 2 1.64
7 0.256 0.519 0.664- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.552 0.652 0.437- 15 1.48 16 1.49 17 1.51 2 1.65
9 0.338 0.117 0.663- 5 1.47
10 0.226 0.203 0.462- 5 1.48
11 0.647 0.325 0.324- 6 1.48
12 0.701 0.314 0.562- 6 1.47
13 0.135 0.527 0.749- 7 1.48
14 0.367 0.591 0.731- 7 1.48
15 0.454 0.729 0.518- 8 1.48
16 0.517 0.666 0.293- 8 1.49
17 0.691 0.706 0.465- 8 1.51
18 0.266 0.674 0.500- 4 0.98
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)
0.474605700 0.236188370 0.487931170
0.539543420 0.494758920 0.483640110
0.297443170 0.361544920 0.649669550
0.221787750 0.588522130 0.516131460
0.330661490 0.226135000 0.564224720
0.596073550 0.341901590 0.462268120
0.255786160 0.519478320 0.663706500
0.552497960 0.652187020 0.437245360
0.338149230 0.116578150 0.662541890
0.225628750 0.203030360 0.462151440
0.646863440 0.325335630 0.324321790
0.700987290 0.314279670 0.561753970
0.135026950 0.527166900 0.748851760
0.367075740 0.590812670 0.731190370
0.454352860 0.728520820 0.518077830
0.516924550 0.665582480 0.292783080
0.690645250 0.706044690 0.464811430
0.266032760 0.674450280 0.499757570
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)
0.47460570 0.23618837 0.48793117
0.53954342 0.49475892 0.48364011
0.29744317 0.36154492 0.64966955
0.22178775 0.58852213 0.51613146
0.33066149 0.22613500 0.56422472
0.59607355 0.34190159 0.46226812
0.25578616 0.51947832 0.66370650
0.55249796 0.65218702 0.43724536
0.33814923 0.11657815 0.66254189
0.22562875 0.20303036 0.46215144
0.64686344 0.32533563 0.32432179
0.70098729 0.31427967 0.56175397
0.13502695 0.52716690 0.74885176
0.36707574 0.59081267 0.73119037
0.45435286 0.72852082 0.51807783
0.51692455 0.66558248 0.29278308
0.69064525 0.70604469 0.46481143
0.26603276 0.67445028 0.49975757
position of ions in cartesian coordinates (Angst):
4.74605700 2.36188370 4.87931170
5.39543420 4.94758920 4.83640110
2.97443170 3.61544920 6.49669550
2.21787750 5.88522130 5.16131460
3.30661490 2.26135000 5.64224720
5.96073550 3.41901590 4.62268120
2.55786160 5.19478320 6.63706500
5.52497960 6.52187020 4.37245360
3.38149230 1.16578150 6.62541890
2.25628750 2.03030360 4.62151440
6.46863440 3.25335630 3.24321790
7.00987290 3.14279670 5.61753970
1.35026950 5.27166900 7.48851760
3.67075740 5.90812670 7.31190370
4.54352860 7.28520820 5.18077830
5.16924550 6.65582480 2.92783080
6.90645250 7.06044690 4.64811430
2.66032760 6.74450280 4.99757570
--------------------------------------------------------------------------------------------------------
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 4058 (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) : 0.3710387E+03 (-0.1430448E+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 = 1013.44362849
-Hartree energ DENC = -2805.90937534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16139176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01377849
eigenvalues EBANDS = -269.36799626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.03868816 eV
energy without entropy = 371.05246664 energy(sigma->0) = 371.04328099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3668225E+03 (-0.3528574E+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 = 1013.44362849
-Hartree energ DENC = -2805.90937534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16139176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00427929
eigenvalues EBANDS = -636.20855469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.21618751 eV
energy without entropy = 4.21190822 energy(sigma->0) = 4.21476108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9948004E+02 (-0.9914846E+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 = 1013.44362849
-Hartree energ DENC = -2805.90937534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16139176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02087226
eigenvalues EBANDS = -735.70518588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26385072 eV
energy without entropy = -95.28472297 energy(sigma->0) = -95.27080813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4729824E+01 (-0.4718487E+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 = 1013.44362849
-Hartree energ DENC = -2805.90937534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16139176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02830604
eigenvalues EBANDS = -740.44244322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99367427 eV
energy without entropy = -100.02198031 energy(sigma->0) = -100.00310962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9549458E-01 (-0.9544191E-01)
number of electron 49.9999956 magnetization
augmentation part 2.6632270 magnetization
Broyden mixing:
rms(total) = 0.22297E+01 rms(broyden)= 0.22287E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2805.90937534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16139176
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02805931
eigenvalues EBANDS = -740.53769107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08916885 eV
energy without entropy = -100.11722816 energy(sigma->0) = -100.09852195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8517838E+01 (-0.3004707E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1084483 magnetization
Broyden mixing:
rms(total) = 0.11770E+01 rms(broyden)= 0.11767E+01
rms(prec ) = 0.13107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2907.96651898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85614651
PAW double counting = 3121.21464325 -3059.62094380
entropy T*S EENTRO = 0.02303089
eigenvalues EBANDS = -635.15646806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57133051 eV
energy without entropy = -91.59436140 energy(sigma->0) = -91.57900747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8250925E+00 (-0.1845304E+00)
number of electron 49.9999959 magnetization
augmentation part 2.0201131 magnetization
Broyden mixing:
rms(total) = 0.48160E+00 rms(broyden)= 0.48152E+00
rms(prec ) = 0.58832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
1.1325 1.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2934.70319088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96783997
PAW double counting = 4787.44542293 -4725.97608021
entropy T*S EENTRO = 0.02527403
eigenvalues EBANDS = -609.58428356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74623804 eV
energy without entropy = -90.77151207 energy(sigma->0) = -90.75466271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3795153E+00 (-0.5382949E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0432209 magnetization
Broyden mixing:
rms(total) = 0.16991E+00 rms(broyden)= 0.16990E+00
rms(prec ) = 0.23195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.2097 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2949.97616059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18992869
PAW double counting = 5509.09615107 -5447.63450008
entropy T*S EENTRO = 0.02495472
eigenvalues EBANDS = -595.14587625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36672275 eV
energy without entropy = -90.39167748 energy(sigma->0) = -90.37504100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8816854E-01 (-0.1447219E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0469262 magnetization
Broyden mixing:
rms(total) = 0.45072E-01 rms(broyden)= 0.45045E-01
rms(prec ) = 0.89389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.3006 1.1361 1.1361 1.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2966.23753611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21091288
PAW double counting = 5831.15372752 -5769.75224347
entropy T*S EENTRO = 0.02483259
eigenvalues EBANDS = -579.75702731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27855421 eV
energy without entropy = -90.30338680 energy(sigma->0) = -90.28683174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7626778E-02 (-0.3595759E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0373834 magnetization
Broyden mixing:
rms(total) = 0.30630E-01 rms(broyden)= 0.30612E-01
rms(prec ) = 0.57997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1105 2.1105 1.0889 1.0889 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2973.82049469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51333705
PAW double counting = 5857.48029438 -5796.08966952
entropy T*S EENTRO = 0.02501157
eigenvalues EBANDS = -572.45818591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27092743 eV
energy without entropy = -90.29593900 energy(sigma->0) = -90.27926462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2037684E-02 (-0.6437469E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0367143 magnetization
Broyden mixing:
rms(total) = 0.18900E-01 rms(broyden)= 0.18897E-01
rms(prec ) = 0.40524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
2.5462 2.1699 0.9833 0.9833 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2976.08989444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54168991
PAW double counting = 5825.87355162 -5764.46085630
entropy T*S EENTRO = 0.02503773
eigenvalues EBANDS = -570.24127333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27296512 eV
energy without entropy = -90.29800285 energy(sigma->0) = -90.28131103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2472227E-02 (-0.6333129E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0413564 magnetization
Broyden mixing:
rms(total) = 0.10725E-01 rms(broyden)= 0.10715E-01
rms(prec ) = 0.24895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.6421 2.6421 1.0560 1.0952 1.0952 0.9935 0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2978.54206921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58849256
PAW double counting = 5807.22877261 -5745.79666107
entropy T*S EENTRO = 0.02487058
eigenvalues EBANDS = -567.85762251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27543734 eV
energy without entropy = -90.30030792 energy(sigma->0) = -90.28372754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3149521E-02 (-0.9359238E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0414085 magnetization
Broyden mixing:
rms(total) = 0.82457E-02 rms(broyden)= 0.82453E-02
rms(prec ) = 0.16328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
3.6122 2.4442 2.0585 0.9560 1.0241 1.0241 1.0413 1.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2980.24210092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60252509
PAW double counting = 5788.03778144 -5726.59886284
entropy T*S EENTRO = 0.02488376
eigenvalues EBANDS = -566.18159308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27858686 eV
energy without entropy = -90.30347062 energy(sigma->0) = -90.28688145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3445600E-02 (-0.1515057E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0397568 magnetization
Broyden mixing:
rms(total) = 0.39010E-02 rms(broyden)= 0.38976E-02
rms(prec ) = 0.81463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7926
4.9282 2.7014 2.2019 1.1131 1.1131 1.0257 1.0257 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2981.95901274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63979110
PAW double counting = 5800.38195076 -5738.94432041
entropy T*S EENTRO = 0.02490052
eigenvalues EBANDS = -564.50412138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28203246 eV
energy without entropy = -90.30693298 energy(sigma->0) = -90.29033264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3032595E-02 (-0.3456536E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0394760 magnetization
Broyden mixing:
rms(total) = 0.29796E-02 rms(broyden)= 0.29789E-02
rms(prec ) = 0.50094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
5.3426 2.6963 2.3370 1.4751 1.0413 1.0413 1.0553 1.0553 0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2982.22938309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63094135
PAW double counting = 5798.13764280 -5736.70051151
entropy T*S EENTRO = 0.02486384
eigenvalues EBANDS = -564.22739813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28506506 eV
energy without entropy = -90.30992889 energy(sigma->0) = -90.29335300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1820175E-02 (-0.3066908E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0401789 magnetization
Broyden mixing:
rms(total) = 0.17509E-02 rms(broyden)= 0.17492E-02
rms(prec ) = 0.28871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
6.5152 3.0364 2.4706 1.9262 1.0383 1.0383 1.1080 1.1080 0.9166 0.9883
0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2982.36086343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62852499
PAW double counting = 5798.11871048 -5736.68022765
entropy T*S EENTRO = 0.02484826
eigenvalues EBANDS = -564.09665758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28688523 eV
energy without entropy = -90.31173349 energy(sigma->0) = -90.29516799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.7183160E-03 (-0.6128983E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0402503 magnetization
Broyden mixing:
rms(total) = 0.12574E-02 rms(broyden)= 0.12572E-02
rms(prec ) = 0.18029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
6.6864 3.2014 2.5150 2.5150 1.0663 1.0663 1.3195 1.1180 1.1180 0.9197
1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2982.37318686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62596717
PAW double counting = 5798.78130114 -5737.34251466
entropy T*S EENTRO = 0.02486225
eigenvalues EBANDS = -564.08281229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28760355 eV
energy without entropy = -90.31246580 energy(sigma->0) = -90.29589097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3933038E-03 (-0.8075891E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0401509 magnetization
Broyden mixing:
rms(total) = 0.75348E-03 rms(broyden)= 0.75252E-03
rms(prec ) = 0.99595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
7.3215 4.0244 2.6031 2.3523 1.6666 1.0599 1.0599 1.0477 1.0477 1.0196
1.0196 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2982.33143251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62355712
PAW double counting = 5798.49536173 -5737.05603429
entropy T*S EENTRO = 0.02487162
eigenvalues EBANDS = -564.12310020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28799685 eV
energy without entropy = -90.31286847 energy(sigma->0) = -90.29628739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4838981E-04 (-0.4360496E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0400793 magnetization
Broyden mixing:
rms(total) = 0.51265E-03 rms(broyden)= 0.51258E-03
rms(prec ) = 0.69332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9982
7.4378 4.2353 2.6973 2.3597 1.7769 1.1973 1.1973 1.0601 1.0601 1.0505
1.0505 0.9309 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2982.34061518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62447318
PAW double counting = 5799.10513617 -5737.66617067
entropy T*S EENTRO = 0.02486906
eigenvalues EBANDS = -564.11451750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28804524 eV
energy without entropy = -90.31291430 energy(sigma->0) = -90.29633493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5788873E-04 (-0.1213893E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0399671 magnetization
Broyden mixing:
rms(total) = 0.28223E-03 rms(broyden)= 0.28171E-03
rms(prec ) = 0.38788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9693
7.5676 4.3822 2.5445 2.5445 1.9282 1.3438 1.1010 1.1010 1.0435 1.0435
1.0639 1.0639 0.9604 0.9604 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2982.33851505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62486665
PAW double counting = 5798.93274774 -5737.49400062
entropy T*S EENTRO = 0.02486434
eigenvalues EBANDS = -564.11684589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28810313 eV
energy without entropy = -90.31296748 energy(sigma->0) = -90.29639125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1943703E-04 (-0.5628904E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0400272 magnetization
Broyden mixing:
rms(total) = 0.44325E-03 rms(broyden)= 0.44312E-03
rms(prec ) = 0.56093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9458
7.7010 4.5888 2.6822 2.5328 2.0814 1.4408 1.0514 1.0514 1.0349 1.0349
1.0461 1.0461 0.9850 0.9850 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2982.32911216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62444833
PAW double counting = 5798.66857754 -5737.22977776
entropy T*S EENTRO = 0.02486136
eigenvalues EBANDS = -564.12589957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28812257 eV
energy without entropy = -90.31298393 energy(sigma->0) = -90.29640969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3479702E-05 (-0.1200146E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0400272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.44362849
-Hartree energ DENC = -2982.33289268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62467624
PAW double counting = 5798.79050688 -5737.35178516
entropy T*S EENTRO = 0.02486277
eigenvalues EBANDS = -564.12227379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28812605 eV
energy without entropy = -90.31298882 energy(sigma->0) = -90.29641364
--------------------------------------------------------------------------------------------------------
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 -79.7141 2 -79.7760 3 -79.6292 4 -79.5327 5 -93.0477
6 -93.0926 7 -92.8924 8 -92.9569 9 -39.6617 10 -39.6766
11 -39.7025 12 -39.6504 13 -39.4169 14 -39.5138 15 -40.1043
16 -39.8507 17 -39.8317 18 -43.7594
E-fermi : -5.7154 XC(G=0): -2.6189 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2699 2.00000
2 -23.9652 2.00000
3 -23.6957 2.00000
4 -23.3809 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
13.682 -16.764 -0.046 -0.024 0.010 0.058 0.030 -0.013
-16.764 20.570 0.058 0.030 -0.013 -0.074 -0.038 0.016
-0.046 0.058 -10.267 0.011 -0.050 12.683 -0.015 0.066
-0.024 0.030 0.011 -10.243 0.051 -0.015 12.652 -0.068
0.010 -0.013 -0.050 0.051 -10.349 0.066 -0.068 12.793
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0.030 -0.038 -0.015 12.652 -0.068 0.020 -15.546 0.092
-0.013 0.016 0.066 -0.068 12.793 -0.089 0.092 -15.737
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.164 0.085 -0.037 0.066 0.034 -0.015
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0.164 0.149 2.303 -0.026 0.104 0.302 -0.016 0.068
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-0.015 -0.007 0.068 -0.069 0.415 0.019 -0.019 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 433.07837 1157.43070 -577.06752 -42.26364 -112.76970 -471.97256
Hartree 1151.62146 1532.31213 298.40093 -48.58678 -72.71704 -334.30908
E(xc) -204.48975 -203.52623 -204.78974 0.12259 -0.08443 -0.28599
Local -2173.82549 -3229.89184 -318.69242 97.72482 180.16520 795.86123
n-local 17.05486 16.42491 17.40336 0.22901 -1.03983 -0.03812
augment 7.77425 5.75528 8.05135 -0.50502 0.41463 0.36283
Kinetic 760.05616 711.64842 766.79739 -6.28839 5.94097 9.56206
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1970873 -2.3135795 -2.3636015 0.4325765 -0.0901989 -0.8196221
in kB -1.9179461 -3.7067646 -3.7869087 0.6930643 -0.1445146 -1.3131799
external PRESSURE = -3.1372065 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
-----------------------------------------------------------------------------------------------
-.594E+02 0.194E+03 0.805E+02 0.635E+02 -.213E+03 -.902E+02 -.415E+01 0.187E+02 0.948E+01 0.585E-03 -.120E-02 -.496E-03
-.819E+02 -.701E+02 0.720E+01 0.683E+02 0.687E+02 0.616E+01 0.138E+02 0.150E+01 -.134E+02 0.103E-02 0.210E-03 -.813E-03
0.804E+02 0.676E+02 -.162E+03 -.788E+02 -.719E+02 0.177E+03 -.178E+01 0.443E+01 -.148E+02 -.254E-03 -.831E-03 0.846E-03
0.162E+03 -.910E+02 0.110E+03 -.186E+03 0.706E+02 -.131E+03 0.243E+02 0.206E+02 0.214E+02 -.152E-02 -.524E-03 -.119E-02
0.977E+02 0.156E+03 -.594E+01 -.997E+02 -.159E+03 0.613E+01 0.168E+01 0.273E+01 -.495E-03 0.370E-03 -.221E-03 0.692E-04
-.169E+03 0.561E+02 0.573E+02 0.173E+03 -.573E+02 -.578E+02 -.349E+01 0.127E+01 0.493E+00 0.454E-03 -.196E-02 -.275E-03
0.621E+02 -.789E+02 -.145E+03 -.625E+02 0.821E+02 0.148E+03 0.316E+00 -.309E+01 -.342E+01 -.491E-03 0.222E-03 -.593E-03
-.592E+02 -.148E+03 0.600E+02 0.592E+02 0.151E+03 -.611E+02 0.308E+00 -.273E+01 0.104E+01 0.211E-03 0.181E-02 -.663E-03
0.586E+01 0.422E+02 -.320E+02 -.569E+01 -.449E+02 0.343E+02 -.169E+00 0.239E+01 -.220E+01 0.214E-04 -.117E-03 0.831E-04
0.394E+02 0.232E+02 0.309E+02 -.418E+02 -.237E+02 -.332E+02 0.226E+01 0.485E+00 0.221E+01 -.170E-05 -.476E-04 -.282E-04
-.284E+02 0.120E+02 0.464E+02 0.295E+02 -.124E+02 -.495E+02 -.111E+01 0.377E+00 0.300E+01 0.557E-04 -.106E-03 -.511E-04
-.449E+02 0.146E+02 -.252E+02 0.475E+02 -.152E+02 0.276E+02 -.232E+01 0.630E+00 -.221E+01 0.703E-04 -.821E-04 -.312E-05
0.392E+02 -.934E+01 -.372E+02 -.419E+02 0.943E+01 0.391E+02 0.261E+01 -.193E+00 -.186E+01 -.875E-04 0.203E-04 0.745E-04
-.203E+02 -.291E+02 -.420E+02 0.228E+02 0.307E+02 0.434E+02 -.237E+01 -.149E+01 -.147E+01 0.810E-05 0.126E-03 0.151E-03
0.478E+01 -.398E+02 -.122E+02 -.678E+01 0.416E+02 0.140E+02 0.195E+01 -.161E+01 -.174E+01 0.162E-04 0.223E-03 -.241E-04
0.521E+00 -.179E+02 0.451E+02 -.119E+01 0.182E+02 -.481E+02 0.757E+00 -.265E+00 0.300E+01 0.254E-04 0.134E-03 -.636E-04
-.371E+02 -.250E+02 -.115E+01 0.396E+02 0.260E+02 0.163E+01 -.278E+01 -.109E+01 -.566E+00 -.478E-04 0.775E-04 -.631E-04
-.174E+02 -.925E+02 0.246E+02 0.208E+02 0.991E+02 -.261E+02 -.348E+01 -.702E+01 0.154E+01 -.437E-03 -.683E-03 0.820E-04
-----------------------------------------------------------------------------------------------
-.263E+02 -.356E+02 -.423E+00 -.355E-13 -.995E-13 -.284E-13 0.263E+02 0.356E+02 0.430E+00 0.390E-05 -.295E-02 -.296E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74606 2.36188 4.87931 0.009590 -0.112820 -0.185643
5.39543 4.94759 4.83640 0.161858 0.058435 -0.012609
2.97443 3.61545 6.49670 -0.177485 0.080062 -0.099170
2.21788 5.88522 5.16131 0.121245 0.187670 0.138908
3.30661 2.26135 5.64225 -0.267184 0.095320 0.189899
5.96074 3.41902 4.62268 0.115577 0.132479 -0.023345
2.55786 5.19478 6.63707 -0.021324 0.097929 0.039011
5.52498 6.52187 4.37245 0.273449 -0.035645 -0.102578
3.38149 1.16578 6.62542 0.001436 -0.245553 0.102667
2.25629 2.03030 4.62151 -0.094922 -0.027310 -0.072686
6.46863 3.25336 3.24322 0.013687 -0.021128 -0.172399
7.00987 3.14280 5.61754 0.251316 0.014619 0.182828
1.35027 5.27167 7.48852 -0.175250 -0.099599 0.017323
3.67076 5.90813 7.31190 0.134200 0.093048 -0.022011
4.54353 7.28521 5.18078 -0.053786 0.214214 0.080993
5.16925 6.65582 2.92783 0.084383 0.046745 0.017420
6.90645 7.06045 4.64811 -0.249979 -0.099379 -0.088656
2.66033 6.74450 4.99758 -0.126810 -0.379086 0.010048
-----------------------------------------------------------------------------------
total drift: 0.012953 -0.009282 0.003973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2881260488 eV
energy without entropy= -90.3129888159 energy(sigma->0) = -90.29641364
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.983 0.005 4.226
2 1.235 2.975 0.005 4.214
3 1.233 2.983 0.004 4.221
4 1.246 2.936 0.010 4.192
5 0.674 0.969 0.317 1.960
6 0.674 0.971 0.314 1.960
7 0.673 0.963 0.299 1.935
8 0.687 0.976 0.204 1.868
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.150 0.001 0.000 0.151
17 0.148 0.001 0.000 0.149
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.18 15.77 1.16 26.11
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): 155.966
User time (sec): 155.054
System time (sec): 0.912
Elapsed time (sec): 156.208
Maximum memory used (kb): 897860.
Average memory used (kb): N/A
Minor page faults: 142890
Major page faults: 0
Voluntary context switches: 4608