iterations/neb0_image09_iter102_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:14:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.64 5 1.65
4 0.369 0.583 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.300 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.102 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.881 0.415- 18 0.75
16 0.477 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.482- 15 0.75
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)
0.471914140 0.213998120 0.494659750
0.561403460 0.452172500 0.401014960
0.327716400 0.353802570 0.676175010
0.369062260 0.583473070 0.539633360
0.335492210 0.216059110 0.585835210
0.603203690 0.299504910 0.444828720
0.296858060 0.515234460 0.669984370
0.507259710 0.599062290 0.450856360
0.339328510 0.101531340 0.680065610
0.218204050 0.210079110 0.494368360
0.659052040 0.232260500 0.325015090
0.701995220 0.306338250 0.556305610
0.150317500 0.538172180 0.656661380
0.351458290 0.575329050 0.794797660
0.323082930 0.880805850 0.414596750
0.476504220 0.678714820 0.329760050
0.611735580 0.663733660 0.534881920
0.305497890 0.852246170 0.481617800
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)
0.47191414 0.21399812 0.49465975
0.56140346 0.45217250 0.40101496
0.32771640 0.35380257 0.67617501
0.36906226 0.58347307 0.53963336
0.33549221 0.21605911 0.58583521
0.60320369 0.29950491 0.44482872
0.29685806 0.51523446 0.66998437
0.50725971 0.59906229 0.45085636
0.33932851 0.10153134 0.68006561
0.21820405 0.21007911 0.49436836
0.65905204 0.23226050 0.32501509
0.70199522 0.30633825 0.55630561
0.15031750 0.53817218 0.65666138
0.35145829 0.57532905 0.79479766
0.32308293 0.88080585 0.41459675
0.47650422 0.67871482 0.32976005
0.61173558 0.66373366 0.53488192
0.30549789 0.85224617 0.48161780
position of ions in cartesian coordinates (Angst):
4.71914140 2.13998120 4.94659750
5.61403460 4.52172500 4.01014960
3.27716400 3.53802570 6.76175010
3.69062260 5.83473070 5.39633360
3.35492210 2.16059110 5.85835210
6.03203690 2.99504910 4.44828720
2.96858060 5.15234460 6.69984370
5.07259710 5.99062290 4.50856360
3.39328510 1.01531340 6.80065610
2.18204050 2.10079110 4.94368360
6.59052040 2.32260500 3.25015090
7.01995220 3.06338250 5.56305610
1.50317500 5.38172180 6.56661380
3.51458290 5.75329050 7.94797660
3.23082930 8.80805850 4.14596750
4.76504220 6.78714820 3.29760050
6.11735580 6.63733660 5.34881920
3.05497890 8.52246170 4.81617800
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3746511E+03 (-0.1428157E+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 = 1076.98284459
-Hartree energ DENC = -2868.29371389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08703029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843196
eigenvalues EBANDS = -266.86833034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.65108060 eV
energy without entropy = 374.63264864 energy(sigma->0) = 374.64493661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721615E+03 (-0.3598261E+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 = 1076.98284459
-Hartree energ DENC = -2868.29371389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08703029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00426145
eigenvalues EBANDS = -639.01561634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48962409 eV
energy without entropy = 2.48536264 energy(sigma->0) = 2.48820360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9919225E+02 (-0.9885533E+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 = 1076.98284459
-Hartree energ DENC = -2868.29371389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08703029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444807
eigenvalues EBANDS = -738.21805642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70262937 eV
energy without entropy = -96.71707744 energy(sigma->0) = -96.70744539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4538000E+01 (-0.4528627E+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 = 1076.98284459
-Hartree energ DENC = -2868.29371389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08703029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01870177
eigenvalues EBANDS = -742.76030984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24062909 eV
energy without entropy = -101.25933087 energy(sigma->0) = -101.24686302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8975969E-01 (-0.8972040E-01)
number of electron 50.0000016 magnetization
augmentation part 2.6989921 magnetization
Broyden mixing:
rms(total) = 0.22694E+01 rms(broyden)= 0.22685E+01
rms(prec ) = 0.27726E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -2868.29371389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08703029
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838203
eigenvalues EBANDS = -742.84974979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33038878 eV
energy without entropy = -101.34877081 energy(sigma->0) = -101.33651612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8659051E+01 (-0.3085090E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1309196 magnetization
Broyden mixing:
rms(total) = 0.11906E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -2970.23565006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91879199
PAW double counting = 3156.12700764 -3094.51739062
entropy T*S EENTRO = 0.01736945
eigenvalues EBANDS = -637.59946230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67133812 eV
energy without entropy = -92.68870757 energy(sigma->0) = -92.67712794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8692768E+00 (-0.1715330E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0448051 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1131 1.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -2996.67329714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10031350
PAW double counting = 4873.71606175 -4812.23220182
entropy T*S EENTRO = 0.01547185
eigenvalues EBANDS = -612.34640526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80206133 eV
energy without entropy = -91.81753318 energy(sigma->0) = -91.80721862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770932E+00 (-0.5452368E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0637764 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16275E+00
rms(prec ) = 0.22206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1940 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3012.35201565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40414885
PAW double counting = 5644.00514563 -5582.53271262
entropy T*S EENTRO = 0.01428984
eigenvalues EBANDS = -597.58182003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42496818 eV
energy without entropy = -91.43925803 energy(sigma->0) = -91.42973146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8211946E-01 (-0.1307183E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0659255 magnetization
Broyden mixing:
rms(total) = 0.42420E-01 rms(broyden)= 0.42398E-01
rms(prec ) = 0.85835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
2.4449 1.0965 1.0965 1.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3028.13870591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40659732
PAW double counting = 5945.17914600 -5883.75959774
entropy T*S EENTRO = 0.01426592
eigenvalues EBANDS = -582.66255008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34284872 eV
energy without entropy = -91.35711464 energy(sigma->0) = -91.34760403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8842653E-02 (-0.4562438E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0553285 magnetization
Broyden mixing:
rms(total) = 0.30254E-01 rms(broyden)= 0.30242E-01
rms(prec ) = 0.53284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
2.4824 2.4824 0.9514 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3038.16105046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79808966
PAW double counting = 5957.65243782 -5896.24781103
entropy T*S EENTRO = 0.01460194
eigenvalues EBANDS = -573.00826977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33400607 eV
energy without entropy = -91.34860801 energy(sigma->0) = -91.33887338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4457396E-02 (-0.1275784E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0625475 magnetization
Broyden mixing:
rms(total) = 0.14145E-01 rms(broyden)= 0.14137E-01
rms(prec ) = 0.29846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
2.8092 1.9515 1.9515 0.9512 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3039.33332933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70123799
PAW double counting = 5876.14403265 -5814.69204284
entropy T*S EENTRO = 0.01453643
eigenvalues EBANDS = -571.79089414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33846346 eV
energy without entropy = -91.35299989 energy(sigma->0) = -91.34330894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3020505E-02 (-0.2983013E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0630821 magnetization
Broyden mixing:
rms(total) = 0.11511E-01 rms(broyden)= 0.11510E-01
rms(prec ) = 0.19638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
3.6075 2.5603 1.9988 0.9944 1.0004 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3042.37696604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80049853
PAW double counting = 5893.16868649 -5831.71342908
entropy T*S EENTRO = 0.01449118
eigenvalues EBANDS = -568.85276082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34148397 eV
energy without entropy = -91.35597515 energy(sigma->0) = -91.34631436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3761277E-02 (-0.1547100E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0604540 magnetization
Broyden mixing:
rms(total) = 0.43431E-02 rms(broyden)= 0.43395E-02
rms(prec ) = 0.88205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
4.4253 2.5418 2.1804 1.4380 0.9537 1.0429 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3043.99762097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81727581
PAW double counting = 5894.83081025 -5833.37708208
entropy T*S EENTRO = 0.01453495
eigenvalues EBANDS = -567.25115898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34524524 eV
energy without entropy = -91.35978019 energy(sigma->0) = -91.35009023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3312450E-02 (-0.5803580E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0600485 magnetization
Broyden mixing:
rms(total) = 0.34683E-02 rms(broyden)= 0.34663E-02
rms(prec ) = 0.56036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
5.4767 2.6647 2.3408 1.5322 0.9217 1.0941 1.0941 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.62134339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82467344
PAW double counting = 5901.20522783 -5839.75240918
entropy T*S EENTRO = 0.01456583
eigenvalues EBANDS = -566.63726800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34855769 eV
energy without entropy = -91.36312352 energy(sigma->0) = -91.35341297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1545533E-02 (-0.1492208E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0595610 magnetization
Broyden mixing:
rms(total) = 0.35493E-02 rms(broyden)= 0.35488E-02
rms(prec ) = 0.48895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
6.1577 2.7715 2.3796 1.9128 1.2161 1.2161 0.9517 0.9517 1.1136 1.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.83331150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82922255
PAW double counting = 5902.28727335 -5840.83617650
entropy T*S EENTRO = 0.01454645
eigenvalues EBANDS = -566.42965337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35010323 eV
energy without entropy = -91.36464968 energy(sigma->0) = -91.35495204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1291744E-02 (-0.3385979E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0607999 magnetization
Broyden mixing:
rms(total) = 0.19459E-02 rms(broyden)= 0.19435E-02
rms(prec ) = 0.27011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
6.8845 3.1972 2.5199 2.0043 1.1539 1.1539 1.1617 0.9604 0.9604 1.0103
1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.66446302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81417921
PAW double counting = 5894.51024430 -5833.05612429
entropy T*S EENTRO = 0.01451699
eigenvalues EBANDS = -566.58774394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35139497 eV
energy without entropy = -91.36591196 energy(sigma->0) = -91.35623397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2954129E-03 (-0.4954705E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0608628 magnetization
Broyden mixing:
rms(total) = 0.13857E-02 rms(broyden)= 0.13854E-02
rms(prec ) = 0.17987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.0144 3.3144 2.5601 2.2273 1.4977 1.0835 1.0835 1.1065 1.1065 0.9139
0.9471 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.66757745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81403458
PAW double counting = 5895.69907131 -5834.24542875
entropy T*S EENTRO = 0.01453442
eigenvalues EBANDS = -566.58432027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35169038 eV
energy without entropy = -91.36622480 energy(sigma->0) = -91.35653519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2668652E-03 (-0.4946214E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0607714 magnetization
Broyden mixing:
rms(total) = 0.11338E-02 rms(broyden)= 0.11332E-02
rms(prec ) = 0.14088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
7.3471 4.1198 2.6044 2.4222 1.8274 1.1521 1.1521 1.0692 1.0692 0.9138
0.9138 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.63280755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81250735
PAW double counting = 5895.81341337 -5834.35968507
entropy T*S EENTRO = 0.01454145
eigenvalues EBANDS = -566.61792258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35195725 eV
energy without entropy = -91.36649870 energy(sigma->0) = -91.35680440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7726034E-04 (-0.9721707E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0605857 magnetization
Broyden mixing:
rms(total) = 0.57326E-03 rms(broyden)= 0.57311E-03
rms(prec ) = 0.74203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0154
7.5939 4.2840 2.7102 2.3718 1.9076 1.0208 1.0208 1.1552 1.1552 1.0718
1.0718 0.9406 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.64636772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81377737
PAW double counting = 5896.86263869 -5835.40939122
entropy T*S EENTRO = 0.01453914
eigenvalues EBANDS = -566.60522656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35203451 eV
energy without entropy = -91.36657365 energy(sigma->0) = -91.35688089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3211097E-04 (-0.1085733E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0604524 magnetization
Broyden mixing:
rms(total) = 0.21666E-03 rms(broyden)= 0.21580E-03
rms(prec ) = 0.30840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
7.7670 4.5678 2.6665 2.6665 1.7748 1.7748 1.0078 1.0078 1.1144 1.1144
1.0463 1.0463 0.9244 0.9244 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.65660192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81451541
PAW double counting = 5896.99035971 -5835.53725156
entropy T*S EENTRO = 0.01453337
eigenvalues EBANDS = -566.59561741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35206662 eV
energy without entropy = -91.36659999 energy(sigma->0) = -91.35691108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2261138E-04 (-0.3940548E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0604774 magnetization
Broyden mixing:
rms(total) = 0.26419E-03 rms(broyden)= 0.26413E-03
rms(prec ) = 0.33013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0180
7.8858 4.7776 2.7306 2.7306 2.0943 1.8358 1.0102 1.0102 1.1677 1.1677
1.0771 1.0771 0.9298 0.9298 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.64611659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81391545
PAW double counting = 5896.97458830 -5835.52141278
entropy T*S EENTRO = 0.01453282
eigenvalues EBANDS = -566.60559221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35208923 eV
energy without entropy = -91.36662206 energy(sigma->0) = -91.35693351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5307115E-05 (-0.8942244E-07)
number of electron 50.0000013 magnetization
augmentation part 2.0604774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.98284459
-Hartree energ DENC = -3044.64920336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81411869
PAW double counting = 5897.05396220 -5835.60079316
entropy T*S EENTRO = 0.01453375
eigenvalues EBANDS = -566.60270844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35209454 eV
energy without entropy = -91.36662829 energy(sigma->0) = -91.35693912
--------------------------------------------------------------------------------------------------------
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 -79.6940 2 -79.7188 3 -79.7126 4 -79.7376 5 -93.1405
6 -93.1352 7 -93.1432 8 -93.1596 9 -39.6987 10 -39.6686
11 -39.6920 12 -39.6379 13 -39.6764 14 -39.6674 15 -40.4099
16 -39.7153 17 -39.6770 18 -40.4189
E-fermi : -5.7265 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3219 2.00000
2 -23.7992 2.00000
3 -23.7913 2.00000
4 -23.2457 2.00000
5 -14.2792 2.00000
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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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-16.763 20.569 0.053 0.026 -0.004 -0.067 -0.033 0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 81.62723 1248.00023 -252.64673 -71.78538 -62.41380 -730.28056
Hartree 791.02065 1697.69331 555.93115 -53.90791 -40.25388 -472.50337
E(xc) -204.62262 -204.04133 -204.70759 -0.04016 -0.09693 -0.64321
Local -1453.39315 -3505.86448 -888.27432 125.08108 98.69176 1177.87155
n-local 15.14652 14.46621 14.93420 -0.04769 0.10682 0.72839
augment 7.63058 6.97064 7.88272 0.03694 0.08402 0.79343
Kinetic 751.99354 732.72085 756.35364 0.51624 3.75646 23.96381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0641834 -2.5215173 -2.9938730 -0.1468712 -0.1255632 -0.0699500
in kB -4.9093652 -4.0399178 -4.7967154 -0.2353137 -0.2011746 -0.1120723
external PRESSURE = -4.5819995 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.188E+03 0.587E+02 0.369E+02 -.205E+03 -.670E+02 -.110E+01 0.170E+02 0.825E+01 -.357E-04 0.329E-03 0.356E-03
-.119E+03 -.415E+02 0.167E+03 0.121E+03 0.426E+02 -.186E+03 -.242E+01 -.110E+01 0.187E+02 0.183E-03 0.213E-03 -.533E-03
0.727E+02 0.549E+02 -.191E+03 -.681E+02 -.598E+02 0.209E+03 -.458E+01 0.492E+01 -.188E+02 -.450E-04 0.275E-05 0.599E-03
0.939E+02 -.157E+03 0.204E+02 -.106E+03 0.167E+03 -.292E+02 0.127E+02 -.103E+02 0.856E+01 -.957E-05 0.145E-03 0.844E-04
0.113E+03 0.141E+03 -.247E+02 -.116E+03 -.143E+03 0.246E+02 0.246E+01 0.232E+01 0.944E-01 -.745E-03 0.494E-03 0.928E-03
-.168E+03 0.778E+02 0.405E+02 0.171E+03 -.788E+02 -.404E+02 -.342E+01 0.946E+00 -.759E-01 0.515E-03 0.106E-02 -.436E-03
0.111E+03 -.888E+02 -.130E+03 -.113E+03 0.905E+02 0.132E+03 0.160E+01 -.168E+01 -.200E+01 0.176E-03 -.505E-03 0.611E-04
-.784E+02 -.152E+03 0.581E+02 0.804E+02 0.155E+03 -.587E+02 -.214E+01 -.300E+01 0.697E+00 0.878E-04 -.516E-03 -.161E-03
0.830E+01 0.404E+02 -.324E+02 -.821E+01 -.429E+02 0.344E+02 -.875E-01 0.248E+01 -.205E+01 -.608E-04 -.169E-04 0.697E-04
0.459E+02 0.166E+02 0.252E+02 -.484E+02 -.167E+02 -.272E+02 0.249E+01 0.134E+00 0.195E+01 -.659E-04 0.143E-04 0.491E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.269E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.540E-04 0.271E-04 -.773E-04
-.458E+02 0.732E+01 -.283E+02 0.479E+02 -.719E+01 0.306E+02 -.209E+01 -.138E+00 -.235E+01 0.598E-04 0.607E-04 0.301E-04
0.513E+02 -.146E+02 -.866E+01 -.544E+02 0.151E+02 0.837E+01 0.312E+01 -.491E+00 0.286E+00 -.679E-05 -.289E-04 0.492E-04
-.512E+01 -.247E+02 -.484E+02 0.627E+01 0.260E+02 0.511E+02 -.116E+01 -.128E+01 -.267E+01 0.513E-05 -.784E-05 0.320E-04
0.490E+01 -.128E+02 0.283E+02 -.372E+01 0.147E+02 -.329E+02 -.118E+01 -.192E+01 0.454E+01 0.236E-04 -.167E-04 0.403E-04
0.900E+00 -.322E+02 0.427E+02 -.160E+01 0.339E+02 -.454E+02 0.672E+00 -.174E+01 0.265E+01 0.269E-04 0.176E-05 -.310E-04
-.399E+02 -.320E+02 -.192E+02 0.421E+02 0.334E+02 0.210E+02 -.222E+01 -.138E+01 -.178E+01 -.146E-04 -.137E-04 -.654E-05
0.165E+02 -.306E+01 -.125E+02 -.177E+02 0.112E+01 0.171E+02 0.121E+01 0.196E+01 -.453E+01 0.393E-04 0.122E-04 -.244E-05
-----------------------------------------------------------------------------------------------
-.271E+01 -.815E+01 -.141E+02 0.107E-13 0.178E-14 -.142E-12 0.269E+01 0.812E+01 0.141E+02 0.187E-03 0.126E-02 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71914 2.13998 4.94660 0.073457 0.013252 -0.043806
5.61403 4.52173 4.01015 -0.030251 0.020987 -0.010383
3.27716 3.53803 6.76175 -0.001901 -0.056660 -0.020035
3.69062 5.83473 5.39633 0.179243 0.063305 -0.203920
3.35492 2.16059 5.85835 -0.025135 0.068538 0.061188
6.03204 2.99505 4.44829 0.002232 -0.053896 0.014618
2.96858 5.15234 6.69984 -0.079027 -0.020496 0.128211
5.07260 5.99062 4.50856 -0.087961 -0.033557 0.073467
3.39329 1.01531 6.80066 0.002089 -0.020324 0.003197
2.18204 2.10079 4.94368 -0.017430 -0.018922 -0.005349
6.59052 2.32261 3.25015 -0.008947 -0.023391 -0.001628
7.01995 3.06338 5.56306 0.002948 -0.004222 0.000179
1.50317 5.38172 6.56661 0.034311 -0.003205 -0.003875
3.51458 5.75329 7.94798 -0.012490 -0.018911 -0.015350
3.23083 8.80806 4.14597 0.001732 0.070550 -0.044773
4.76504 6.78715 3.29760 -0.023416 -0.012816 -0.007128
6.11736 6.63734 5.34882 0.023268 0.019344 0.030165
3.05498 8.52246 4.81618 -0.032723 0.010425 0.045221
-----------------------------------------------------------------------------------
total drift: -0.018604 -0.036795 -0.005695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3520945385 eV
energy without entropy= -91.3666282863 energy(sigma->0) = -91.35693912
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.975 0.005 4.216
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.957 0.306 1.935
7 0.673 0.958 0.308 1.938
8 0.673 0.955 0.303 1.931
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.851
User time (sec): 156.963
System time (sec): 0.888
Elapsed time (sec): 158.000
Maximum memory used (kb): 886268.
Average memory used (kb): N/A
Minor page faults: 170710
Major page faults: 0
Voluntary context switches: 2359