./iterations/neb0_image03_iter262_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 08:44:01
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 0.458 0.267 0.488- 6 1.64 5 1.64
2 0.538 0.494 0.369- 6 1.64 8 1.65
3 0.304 0.355 0.694- 5 1.64 7 1.65
4 0.307 0.622 0.632- 18 0.98 7 1.65
5 0.324 0.240 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.350 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.253 0.506 0.737- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.565 0.657 0.364- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.342 0.111 0.649- 5 1.49
10 0.205 0.239 0.488- 5 1.49
11 0.644 0.269 0.320- 6 1.48
12 0.683 0.373 0.541- 6 1.49
13 0.104 0.504 0.745- 7 1.49
14 0.317 0.540 0.867- 7 1.48
15 0.434 0.722 0.337- 8 1.48
16 0.660 0.688 0.254- 8 1.49
17 0.623 0.705 0.492- 8 1.49
18 0.263 0.631 0.545- 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)
0.457508430 0.267357980 0.487539700
0.538370860 0.493952710 0.369073730
0.303679420 0.355377540 0.693596340
0.306799250 0.621505600 0.632100980
0.324285880 0.240417370 0.578802530
0.586598730 0.349817190 0.429796990
0.253081030 0.506096720 0.737249640
0.564566830 0.656551020 0.364128230
0.341564910 0.110637660 0.649450930
0.205246100 0.238655980 0.488382570
0.644437640 0.269043040 0.319911880
0.682524240 0.372890290 0.540789820
0.104063320 0.503628780 0.745353990
0.317203070 0.539986570 0.866504830
0.434043750 0.722074590 0.337347620
0.660027620 0.688290500 0.253639100
0.622889660 0.705187620 0.492166910
0.263195410 0.631046880 0.545221810
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)
0.45750843 0.26735798 0.48753970
0.53837086 0.49395271 0.36907373
0.30367942 0.35537754 0.69359634
0.30679925 0.62150560 0.63210098
0.32428588 0.24041737 0.57880253
0.58659873 0.34981719 0.42979699
0.25308103 0.50609672 0.73724964
0.56456683 0.65655102 0.36412823
0.34156491 0.11063766 0.64945093
0.20524610 0.23865598 0.48838257
0.64443764 0.26904304 0.31991188
0.68252424 0.37289029 0.54078982
0.10406332 0.50362878 0.74535399
0.31720307 0.53998657 0.86650483
0.43404375 0.72207459 0.33734762
0.66002762 0.68829050 0.25363910
0.62288966 0.70518762 0.49216691
0.26319541 0.63104688 0.54522181
position of ions in cartesian coordinates (Angst):
4.57508430 2.67357980 4.87539700
5.38370860 4.93952710 3.69073730
3.03679420 3.55377540 6.93596340
3.06799250 6.21505600 6.32100980
3.24285880 2.40417370 5.78802530
5.86598730 3.49817190 4.29796990
2.53081030 5.06096720 7.37249640
5.64566830 6.56551020 3.64128230
3.41564910 1.10637660 6.49450930
2.05246100 2.38655980 4.88382570
6.44437640 2.69043040 3.19911880
6.82524240 3.72890290 5.40789820
1.04063320 5.03628780 7.45353990
3.17203070 5.39986570 8.66504830
4.34043750 7.22074590 3.37347620
6.60027620 6.88290500 2.53639100
6.22889660 7.05187620 4.92166910
2.63195410 6.31046880 5.45221810
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3634438E+03 (-0.1432477E+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 = 846.17488001
-Hartree energ DENC = -2640.48954645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79980857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00778831
eigenvalues EBANDS = -274.77399685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.44375157 eV
energy without entropy = 363.43596326 energy(sigma->0) = 363.44115547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3628673E+03 (-0.3523108E+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 = 846.17488001
-Hartree energ DENC = -2640.48954645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79980857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145039
eigenvalues EBANDS = -637.63494829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.57646222 eV
energy without entropy = 0.57501183 energy(sigma->0) = 0.57597876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9671851E+02 (-0.9642034E+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 = 846.17488001
-Hartree energ DENC = -2640.48954645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79980857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02143974
eigenvalues EBANDS = -734.37344511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.14204525 eV
energy without entropy = -96.16348499 energy(sigma->0) = -96.14919183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4192889E+01 (-0.4183440E+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 = 846.17488001
-Hartree energ DENC = -2640.48954645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79980857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02573185
eigenvalues EBANDS = -738.57062587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33493389 eV
energy without entropy = -100.36066575 energy(sigma->0) = -100.34351118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8159729E-01 (-0.8157179E-01)
number of electron 49.9999970 magnetization
augmentation part 2.6755132 magnetization
Broyden mixing:
rms(total) = 0.22294E+01 rms(broyden)= 0.22283E+01
rms(prec ) = 0.27419E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2640.48954645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79980857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02541246
eigenvalues EBANDS = -738.65190376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41653119 eV
energy without entropy = -100.44194364 energy(sigma->0) = -100.42500201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8684209E+01 (-0.3136278E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1116943 magnetization
Broyden mixing:
rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01
rms(prec ) = 0.13085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2744.23312748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58383090
PAW double counting = 3113.09607734 -3051.52104994
entropy T*S EENTRO = 0.02533938
eigenvalues EBANDS = -631.49342317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73232175 eV
energy without entropy = -91.75766113 energy(sigma->0) = -91.74076821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8465424E+00 (-0.1792651E+00)
number of electron 49.9999974 magnetization
augmentation part 2.0257648 magnetization
Broyden mixing:
rms(total) = 0.48522E+00 rms(broyden)= 0.48516E+00
rms(prec ) = 0.59335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1301 1.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2770.64917065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68505428
PAW double counting = 4746.87680625 -4685.41488071
entropy T*S EENTRO = 0.02449253
eigenvalues EBANDS = -606.21811222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88577932 eV
energy without entropy = -90.91027185 energy(sigma->0) = -90.89394350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3944979E+00 (-0.5620332E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0474733 magnetization
Broyden mixing:
rms(total) = 0.16970E+00 rms(broyden)= 0.16968E+00
rms(prec ) = 0.23242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1981 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2786.06049564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94789776
PAW double counting = 5469.31055311 -5407.85441883
entropy T*S EENTRO = 0.02351683
eigenvalues EBANDS = -591.66836587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49128144 eV
energy without entropy = -90.51479826 energy(sigma->0) = -90.49912038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9181668E-01 (-0.1353539E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0512144 magnetization
Broyden mixing:
rms(total) = 0.43921E-01 rms(broyden)= 0.43899E-01
rms(prec ) = 0.88709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.3771 1.1071 1.1071 1.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2802.22475656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98411343
PAW double counting = 5778.61892543 -5717.21687102
entropy T*S EENTRO = 0.02330978
eigenvalues EBANDS = -576.39421702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39946475 eV
energy without entropy = -90.42277453 energy(sigma->0) = -90.40723468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6404319E-02 (-0.4952737E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0403641 magnetization
Broyden mixing:
rms(total) = 0.33889E-01 rms(broyden)= 0.33873E-01
rms(prec ) = 0.58031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.1907 2.1907 0.9043 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2810.98603568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35592149
PAW double counting = 5814.97219858 -5753.58428104
entropy T*S EENTRO = 0.02293334
eigenvalues EBANDS = -567.98382834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39306043 eV
energy without entropy = -90.41599377 energy(sigma->0) = -90.40070488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3940231E-02 (-0.7478526E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0433717 magnetization
Broyden mixing:
rms(total) = 0.12781E-01 rms(broyden)= 0.12778E-01
rms(prec ) = 0.34175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.6576 2.0837 1.0591 1.0591 1.1751 1.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2811.74813740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29492622
PAW double counting = 5762.06665861 -5700.64507683
entropy T*S EENTRO = 0.02278373
eigenvalues EBANDS = -567.19818621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39700066 eV
energy without entropy = -90.41978440 energy(sigma->0) = -90.40459524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3679189E-02 (-0.6939890E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0465402 magnetization
Broyden mixing:
rms(total) = 0.13254E-01 rms(broyden)= 0.13247E-01
rms(prec ) = 0.24444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
2.7265 2.7265 1.1750 1.1750 0.9827 1.0564 1.0564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2814.53780206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37811733
PAW double counting = 5761.95108244 -5700.51718102
entropy T*S EENTRO = 0.02256168
eigenvalues EBANDS = -564.50748944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40067985 eV
energy without entropy = -90.42324154 energy(sigma->0) = -90.40820041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3776468E-02 (-0.1882721E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0453674 magnetization
Broyden mixing:
rms(total) = 0.90744E-02 rms(broyden)= 0.90724E-02
rms(prec ) = 0.15531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
3.4961 2.4725 2.0960 0.9300 1.0765 1.0765 1.0546 1.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2815.67801242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36828448
PAW double counting = 5741.14257786 -5679.70286127
entropy T*S EENTRO = 0.02247101
eigenvalues EBANDS = -563.36694719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40445632 eV
energy without entropy = -90.42692733 energy(sigma->0) = -90.41194666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3131752E-02 (-0.1306767E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0438412 magnetization
Broyden mixing:
rms(total) = 0.65516E-02 rms(broyden)= 0.65496E-02
rms(prec ) = 0.98775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
4.2690 2.4670 2.4670 0.9750 0.9750 1.1620 1.1620 1.0490 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.09970715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41457511
PAW double counting = 5758.08482311 -5696.64667139
entropy T*S EENTRO = 0.02232779
eigenvalues EBANDS = -561.99296676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40758807 eV
energy without entropy = -90.42991587 energy(sigma->0) = -90.41503067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2277033E-02 (-0.4401306E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0435382 magnetization
Broyden mixing:
rms(total) = 0.35231E-02 rms(broyden)= 0.35220E-02
rms(prec ) = 0.56433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
5.5093 2.6500 2.4236 1.6131 1.0396 1.0396 1.1005 1.1005 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.53004101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42154935
PAW double counting = 5757.69061166 -5696.25408489
entropy T*S EENTRO = 0.02229753
eigenvalues EBANDS = -561.57022896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40986510 eV
energy without entropy = -90.43216264 energy(sigma->0) = -90.41729762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1410645E-02 (-0.4974653E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0450800 magnetization
Broyden mixing:
rms(total) = 0.31833E-02 rms(broyden)= 0.31807E-02
rms(prec ) = 0.44409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
5.7909 2.8544 2.5523 1.0511 1.0511 1.4687 1.4687 1.1509 1.1509 0.9493
0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.40142626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40363321
PAW double counting = 5751.90947544 -5690.46969840
entropy T*S EENTRO = 0.02229986
eigenvalues EBANDS = -561.68559080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41127575 eV
energy without entropy = -90.43357560 energy(sigma->0) = -90.41870903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.7689283E-03 (-0.2030131E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0443976 magnetization
Broyden mixing:
rms(total) = 0.12278E-02 rms(broyden)= 0.12259E-02
rms(prec ) = 0.17943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
6.3484 2.9792 2.3074 2.3074 1.0497 1.0497 1.4302 1.1502 1.1502 1.1415
0.9171 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.50431849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40662950
PAW double counting = 5755.44602077 -5694.00817487
entropy T*S EENTRO = 0.02228992
eigenvalues EBANDS = -561.58452272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41204468 eV
energy without entropy = -90.43433460 energy(sigma->0) = -90.41947465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3238752E-03 (-0.6662423E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0443875 magnetization
Broyden mixing:
rms(total) = 0.11041E-02 rms(broyden)= 0.11038E-02
rms(prec ) = 0.14542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9346
6.9862 3.6449 2.5432 2.2470 1.0497 1.0497 1.4415 1.1257 1.1257 1.0493
1.0493 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.43912231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40230541
PAW double counting = 5754.96641644 -5693.52805258
entropy T*S EENTRO = 0.02226111
eigenvalues EBANDS = -561.64620783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41236855 eV
energy without entropy = -90.43462966 energy(sigma->0) = -90.41978892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8652962E-04 (-0.1126521E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0444801 magnetization
Broyden mixing:
rms(total) = 0.50849E-03 rms(broyden)= 0.50836E-03
rms(prec ) = 0.70629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
7.2351 3.9752 2.5543 2.2449 1.5343 1.3224 1.3224 1.0690 1.0690 1.1154
1.1154 1.0024 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.43290649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40203437
PAW double counting = 5755.20054232 -5693.76197930
entropy T*S EENTRO = 0.02226446
eigenvalues EBANDS = -561.65244165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41245508 eV
energy without entropy = -90.43471954 energy(sigma->0) = -90.41987657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.7193532E-04 (-0.1262321E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0445619 magnetization
Broyden mixing:
rms(total) = 0.22806E-03 rms(broyden)= 0.22754E-03
rms(prec ) = 0.33902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
7.6250 4.4586 2.6065 2.6065 1.8584 1.0629 1.0629 1.4616 1.1009 1.1009
1.1225 1.1225 0.9470 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.42041702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40157018
PAW double counting = 5754.96352860 -5693.52481905
entropy T*S EENTRO = 0.02227796
eigenvalues EBANDS = -561.66469889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41252702 eV
energy without entropy = -90.43480497 energy(sigma->0) = -90.41995300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3870056E-04 (-0.6343245E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0445639 magnetization
Broyden mixing:
rms(total) = 0.31513E-03 rms(broyden)= 0.31506E-03
rms(prec ) = 0.39894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
7.7852 4.7685 2.8780 2.4943 2.0169 1.6889 1.0755 1.0755 1.0357 1.0357
1.1336 1.1336 0.9531 0.9531 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.41650825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40163185
PAW double counting = 5754.94174453 -5693.50305784
entropy T*S EENTRO = 0.02227521
eigenvalues EBANDS = -561.66868242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41256572 eV
energy without entropy = -90.43484093 energy(sigma->0) = -90.41999079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6510571E-05 (-0.1492769E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0445639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.17488001
-Hartree energ DENC = -2817.41592917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40158956
PAW double counting = 5754.97491005 -5693.53624137
entropy T*S EENTRO = 0.02226790
eigenvalues EBANDS = -561.66920041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41257223 eV
energy without entropy = -90.43484013 energy(sigma->0) = -90.41999486
--------------------------------------------------------------------------------------------------------
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 -79.6744 2 -79.6280 3 -79.5928 4 -79.6779 5 -93.0859
6 -93.0632 7 -92.9692 8 -92.7018 9 -39.5966 10 -39.6273
11 -39.6248 12 -39.6444 13 -39.5822 14 -39.6091 15 -39.7746
16 -39.6027 17 -39.6383 18 -43.9470
E-fermi : -5.7627 XC(G=0): -2.6711 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1969 2.00000
2 -23.9851 2.00000
3 -23.6223 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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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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-16.762 20.568 0.035 0.021 -0.003 -0.044 -0.026 0.003
-0.027 0.035 -10.242 0.025 -0.048 12.651 -0.033 0.064
-0.016 0.021 0.025 -10.254 0.067 -0.033 12.667 -0.090
0.002 -0.003 -0.048 0.067 -10.334 0.064 -0.090 12.773
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total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.095 0.056 -0.007 0.038 0.023 -0.003
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-0.003 -0.001 0.066 -0.093 0.404 0.019 -0.026 0.075
------------------------ 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 -72.88958 873.11133 45.95104 50.06377 -115.19248 -597.94330
Hartree 696.32130 1336.63950 784.47353 19.86109 -59.72621 -445.31215
E(xc) -204.36293 -203.64773 -204.19245 0.09273 -0.15581 -0.22087
Local -1212.08215 -2771.55919 -1405.84643 -66.72542 167.36704 1038.86505
n-local 16.27246 15.98692 17.21805 -0.03578 -0.18528 0.41472
augment 7.87518 7.07069 6.88150 -0.11139 0.36262 -0.12107
Kinetic 758.15249 732.47102 744.83157 -3.24088 7.40717 4.33788
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1801670 -2.3944173 -3.1501136 -0.0958769 -0.1229472 0.0202481
in kB -5.0951915 -3.8362811 -5.0470406 -0.1536119 -0.1969831 0.0324410
external PRESSURE = -4.6595044 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.152E+03 0.562E+02 0.335E+02 -.163E+03 -.630E+02 -.900E+00 0.112E+02 0.674E+01 -.133E-04 -.408E-03 0.251E-03
-.198E+02 -.430E+02 0.126E+03 0.505E+01 0.394E+02 -.138E+03 0.147E+02 0.356E+01 0.112E+02 0.771E-03 0.340E-03 0.392E-03
0.457E+02 0.788E+02 -.148E+03 -.398E+02 -.851E+02 0.162E+03 -.591E+01 0.637E+01 -.145E+02 -.283E-03 -.492E-03 0.947E-04
0.130E+01 -.180E+03 -.201E+02 0.274E+02 0.200E+03 0.354E+02 -.288E+02 -.190E+02 -.156E+02 0.217E-03 0.104E-02 -.156E-04
0.940E+02 0.145E+03 0.542E+01 -.964E+02 -.148E+03 -.544E+01 0.239E+01 0.261E+01 0.525E-01 -.575E-03 -.705E-04 0.716E-03
-.156E+03 0.673E+02 0.285E+02 0.160E+03 -.681E+02 -.284E+02 -.391E+01 0.700E+00 -.341E-01 0.114E-02 -.121E-02 0.416E-03
0.959E+02 -.449E+02 -.137E+03 -.976E+02 0.465E+02 0.139E+03 0.176E+01 -.180E+01 -.200E+01 0.937E-04 -.443E-04 -.211E-03
-.470E+02 -.142E+03 0.428E+02 0.479E+02 0.146E+03 -.428E+02 -.786E+00 -.321E+01 -.130E+00 0.178E-03 0.174E-02 0.636E-05
0.293E+01 0.454E+02 -.216E+02 -.255E+01 -.481E+02 0.231E+02 -.373E+00 0.278E+01 -.153E+01 -.709E-04 -.871E-04 0.261E-04
0.434E+02 0.165E+02 0.272E+02 -.458E+02 -.165E+02 -.290E+02 0.248E+01 0.531E-01 0.188E+01 -.890E-04 -.443E-04 0.214E-04
-.294E+02 0.290E+02 0.351E+02 0.307E+02 -.308E+02 -.375E+02 -.124E+01 0.176E+01 0.240E+01 0.107E-03 -.134E-03 0.267E-04
-.436E+02 0.185E+01 -.284E+02 0.457E+02 -.136E+01 0.308E+02 -.204E+01 -.487E+00 -.239E+01 0.106E-03 -.720E-04 0.200E-04
0.487E+02 -.473E+01 -.152E+02 -.518E+02 0.470E+01 0.154E+02 0.312E+01 0.602E-01 -.192E+00 -.758E-04 0.294E-05 0.193E-04
-.850E+01 -.140E+02 -.469E+02 0.989E+01 0.148E+02 0.498E+02 -.141E+01 -.745E+00 -.282E+01 -.114E-04 0.507E-04 0.496E-04
0.247E+02 -.301E+02 0.184E+02 -.275E+02 0.315E+02 -.190E+02 0.274E+01 -.139E+01 0.585E+00 -.222E-04 0.162E-03 0.246E-04
-.275E+02 -.195E+02 0.306E+02 0.294E+02 0.202E+02 -.329E+02 -.197E+01 -.658E+00 0.228E+01 0.120E-04 0.129E-03 -.165E-04
-.248E+02 -.270E+02 -.242E+02 0.260E+02 0.280E+02 0.270E+02 -.121E+01 -.103E+01 -.270E+01 -.252E-04 0.123E-03 -.386E-05
0.505E+02 -.295E+02 0.800E+02 -.539E+02 0.305E+02 -.869E+02 0.345E+01 -.998E+00 0.727E+01 0.932E-04 0.814E-04 0.231E-03
-----------------------------------------------------------------------------------------------
0.179E+02 0.232E+00 0.946E+01 -.142E-13 0.103E-12 0.284E-13 -.179E+02 -.229E+00 -.946E+01 0.155E-02 0.110E-02 0.205E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57508 2.67358 4.87540 -0.049652 -0.028951 0.004517
5.38371 4.93953 3.69074 -0.001639 -0.006894 -0.038268
3.03679 3.55378 6.93596 -0.015880 0.084940 0.038723
3.06799 6.21506 6.32101 -0.129706 0.157316 -0.371394
3.24286 2.40417 5.78803 -0.025376 -0.057688 0.037788
5.86599 3.49817 4.29797 -0.141351 -0.044450 0.039620
2.53081 5.06097 7.37250 0.043218 -0.180754 0.012658
5.64567 6.56551 3.64128 0.147903 -0.007677 -0.053240
3.41565 1.10638 6.49451 0.001259 0.011153 -0.044532
2.05246 2.38656 4.88383 0.058207 0.004443 0.008137
6.44438 2.69043 3.19912 0.056785 -0.043137 -0.037634
6.82524 3.72890 5.40790 0.102571 0.004867 0.060761
1.04063 5.03629 7.45354 0.017278 0.033923 -0.028363
3.17203 5.39987 8.66505 -0.017640 -0.009083 0.014288
4.34044 7.22075 3.37348 -0.097401 0.082611 0.004256
6.60028 6.88291 2.53639 -0.045375 0.005636 -0.015453
6.22890 7.05188 4.92167 -0.017369 0.021303 0.066703
2.63195 6.31047 5.45222 0.114170 -0.027561 0.301435
-----------------------------------------------------------------------------------
total drift: 0.018693 0.003706 -0.006125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4125722289 eV
energy without entropy= -90.4348401259 energy(sigma->0) = -90.41999486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.234 2.977 0.005 4.216
3 1.235 2.976 0.005 4.216
4 1.245 2.943 0.010 4.198
5 0.669 0.956 0.312 1.937
6 0.670 0.963 0.313 1.946
7 0.675 0.960 0.300 1.935
8 0.688 0.981 0.204 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 160.194
User time (sec): 159.330
System time (sec): 0.864
Elapsed time (sec): 160.378
Maximum memory used (kb): 894748.
Average memory used (kb): N/A
Minor page faults: 163986
Major page faults: 0
Voluntary context switches: 4530