./iterations/neb0_image09_iter95_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 00:54:32
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- 6 1.64 5 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.65
3 0.328 0.354 0.676- 5 1.65 7 1.65
4 0.369 0.584 0.539- 8 1.64 7 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.515 0.670- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.210 0.495- 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 0.880 0.414- 18 0.75
16 0.477 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 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)
0.472164450 0.213652000 0.494794170
0.561053700 0.452226610 0.400790480
0.328052540 0.353917410 0.676190930
0.368925880 0.584339890 0.538791040
0.335491550 0.216329840 0.586240180
0.603115120 0.299393720 0.444951640
0.296464910 0.515396050 0.670176240
0.506859000 0.599155540 0.450882810
0.339586240 0.101772460 0.680522670
0.218191130 0.209727310 0.494553000
0.659114420 0.232449450 0.325062300
0.701978570 0.305891400 0.556454410
0.150197410 0.538040210 0.656519540
0.351337960 0.575473960 0.794529260
0.323245180 0.879990000 0.414186210
0.476505360 0.678908870 0.329528600
0.611772660 0.663691270 0.535043090
0.306030070 0.852161960 0.481841390
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)
0.47216445 0.21365200 0.49479417
0.56105370 0.45222661 0.40079048
0.32805254 0.35391741 0.67619093
0.36892588 0.58433989 0.53879104
0.33549155 0.21632984 0.58624018
0.60311512 0.29939372 0.44495164
0.29646491 0.51539605 0.67017624
0.50685900 0.59915554 0.45088281
0.33958624 0.10177246 0.68052267
0.21819113 0.20972731 0.49455300
0.65911442 0.23244945 0.32506230
0.70197857 0.30589140 0.55645441
0.15019741 0.53804021 0.65651954
0.35133796 0.57547396 0.79452926
0.32324518 0.87999000 0.41418621
0.47650536 0.67890887 0.32952860
0.61177266 0.66369127 0.53504309
0.30603007 0.85216196 0.48184139
position of ions in cartesian coordinates (Angst):
4.72164450 2.13652000 4.94794170
5.61053700 4.52226610 4.00790480
3.28052540 3.53917410 6.76190930
3.68925880 5.84339890 5.38791040
3.35491550 2.16329840 5.86240180
6.03115120 2.99393720 4.44951640
2.96464910 5.15396050 6.70176240
5.06859000 5.99155540 4.50882810
3.39586240 1.01772460 6.80522670
2.18191130 2.09727310 4.94553000
6.59114420 2.32449450 3.25062300
7.01978570 3.05891400 5.56454410
1.50197410 5.38040210 6.56519540
3.51337960 5.75473960 7.94529260
3.23245180 8.79990000 4.14186210
4.76505360 6.78908870 3.29528600
6.11772660 6.63691270 5.35043090
3.06030070 8.52161960 4.81841390
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4064 (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) : 0.3743425E+03 (-0.1427952E+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 = 1074.29102238
-Hartree energ DENC = -2866.09967658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06588052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771482
eigenvalues EBANDS = -266.65730420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.34245492 eV
energy without entropy = 374.32474010 energy(sigma->0) = 374.33654998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718913E+03 (-0.3595361E+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 = 1074.29102238
-Hartree energ DENC = -2866.09967658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06588052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00451184
eigenvalues EBANDS = -638.53541925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.45113689 eV
energy without entropy = 2.44662505 energy(sigma->0) = 2.44963294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9913135E+02 (-0.9879336E+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 = 1074.29102238
-Hartree energ DENC = -2866.09967658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06588052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01432003
eigenvalues EBANDS = -737.67657766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68021332 eV
energy without entropy = -96.69453335 energy(sigma->0) = -96.68498666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4538037E+01 (-0.4528623E+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 = 1074.29102238
-Hartree energ DENC = -2866.09967658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06588052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835049
eigenvalues EBANDS = -742.21864513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21825033 eV
energy without entropy = -101.23660082 energy(sigma->0) = -101.22436716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8999412E-01 (-0.8995457E-01)
number of electron 50.0000001 magnetization
augmentation part 2.6972221 magnetization
Broyden mixing:
rms(total) = 0.22650E+01 rms(broyden)= 0.22641E+01
rms(prec ) = 0.27684E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -2866.09967658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06588052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01803585
eigenvalues EBANDS = -742.30832461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30824446 eV
energy without entropy = -101.32628030 energy(sigma->0) = -101.31425640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8641026E+01 (-0.3084293E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1285892 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11881E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -2967.91707678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89091989
PAW double counting = 3150.62677166 -3089.01271760
entropy T*S EENTRO = 0.01673666
eigenvalues EBANDS = -637.19802559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66721817 eV
energy without entropy = -92.68395484 energy(sigma->0) = -92.67279706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8658045E+00 (-0.1706713E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0429849 magnetization
Broyden mixing:
rms(total) = 0.47953E+00 rms(broyden)= 0.47946E+00
rms(prec ) = 0.58370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1128 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -2994.18039946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06098729
PAW double counting = 4857.89260601 -4796.40089468
entropy T*S EENTRO = 0.01490924
eigenvalues EBANDS = -612.11479566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80141367 eV
energy without entropy = -91.81632292 energy(sigma->0) = -91.80638342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3772399E+00 (-0.5473588E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0619670 magnetization
Broyden mixing:
rms(total) = 0.16260E+00 rms(broyden)= 0.16258E+00
rms(prec ) = 0.22202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1928 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3009.86289318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36546899
PAW double counting = 5625.66325372 -5564.18202079
entropy T*S EENTRO = 0.01380140
eigenvalues EBANDS = -597.34795746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42417375 eV
energy without entropy = -91.43797515 energy(sigma->0) = -91.42877422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8221895E-01 (-0.1306099E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0640559 magnetization
Broyden mixing:
rms(total) = 0.42413E-01 rms(broyden)= 0.42391E-01
rms(prec ) = 0.85948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
2.4433 1.0960 1.0960 1.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3025.65409928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36709636
PAW double counting = 5923.85381526 -5862.42536321
entropy T*S EENTRO = 0.01374674
eigenvalues EBANDS = -582.42332426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34195480 eV
energy without entropy = -91.35570154 energy(sigma->0) = -91.34653705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8968946E-02 (-0.4536927E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0534514 magnetization
Broyden mixing:
rms(total) = 0.30247E-01 rms(broyden)= 0.30236E-01
rms(prec ) = 0.53413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.4936 2.4936 0.9527 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3035.64772802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75822764
PAW double counting = 5936.65921201 -5875.24563282
entropy T*S EENTRO = 0.01403851
eigenvalues EBANDS = -572.79727676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33298585 eV
energy without entropy = -91.34702437 energy(sigma->0) = -91.33766536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4529598E-02 (-0.1313431E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0608721 magnetization
Broyden mixing:
rms(total) = 0.14771E-01 rms(broyden)= 0.14763E-01
rms(prec ) = 0.30144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
2.8051 1.9611 1.9611 0.9506 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3036.87775033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66019031
PAW double counting = 5852.95284366 -5791.49138948
entropy T*S EENTRO = 0.01398764
eigenvalues EBANDS = -571.52157083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33751545 eV
energy without entropy = -91.35150309 energy(sigma->0) = -91.34217800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2927979E-02 (-0.2950708E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0611132 magnetization
Broyden mixing:
rms(total) = 0.11172E-01 rms(broyden)= 0.11171E-01
rms(prec ) = 0.19431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
3.6070 2.5397 2.0247 0.9905 0.9905 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3039.90486415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76283132
PAW double counting = 5872.93788283 -5811.47422356
entropy T*S EENTRO = 0.01393564
eigenvalues EBANDS = -568.60217909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34044343 eV
energy without entropy = -91.35437907 energy(sigma->0) = -91.34508864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3747762E-02 (-0.1511249E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0586111 magnetization
Broyden mixing:
rms(total) = 0.44079E-02 rms(broyden)= 0.44044E-02
rms(prec ) = 0.89078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
4.2509 2.5091 2.2132 1.3979 0.9514 1.0787 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3041.53452516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77923910
PAW double counting = 5873.54427822 -5812.08165514
entropy T*S EENTRO = 0.01398273
eigenvalues EBANDS = -566.99168452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34419119 eV
energy without entropy = -91.35817393 energy(sigma->0) = -91.34885211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3376639E-02 (-0.6526531E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0582361 magnetization
Broyden mixing:
rms(total) = 0.33991E-02 rms(broyden)= 0.33969E-02
rms(prec ) = 0.56216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
5.4492 2.6539 2.3379 1.5329 0.9135 1.0696 1.0696 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.13433460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78513685
PAW double counting = 5879.28491801 -5817.82304509
entropy T*S EENTRO = 0.01403593
eigenvalues EBANDS = -566.40045252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34756783 eV
energy without entropy = -91.36160377 energy(sigma->0) = -91.35224648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1390465E-02 (-0.1371987E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0577757 magnetization
Broyden mixing:
rms(total) = 0.34486E-02 rms(broyden)= 0.34482E-02
rms(prec ) = 0.48674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
6.1188 2.7657 2.3163 1.9423 1.1963 1.1963 0.9497 0.9497 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.34319410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78978651
PAW double counting = 5881.04196117 -5819.58169234
entropy T*S EENTRO = 0.01401479
eigenvalues EBANDS = -566.19600791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34895830 eV
energy without entropy = -91.36297309 energy(sigma->0) = -91.35362989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1406666E-02 (-0.3529102E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0589581 magnetization
Broyden mixing:
rms(total) = 0.18515E-02 rms(broyden)= 0.18489E-02
rms(prec ) = 0.26410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0124
6.8964 3.2060 2.5430 1.9599 1.1565 1.1565 1.2401 0.9580 0.9580 1.0312
1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.17834454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77498114
PAW double counting = 5873.95379181 -5812.49083021
entropy T*S EENTRO = 0.01398173
eigenvalues EBANDS = -566.35011847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35036496 eV
energy without entropy = -91.36434669 energy(sigma->0) = -91.35502554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3523889E-03 (-0.5170392E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0589192 magnetization
Broyden mixing:
rms(total) = 0.12370E-02 rms(broyden)= 0.12367E-02
rms(prec ) = 0.16353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
7.0350 3.3219 2.5516 2.2131 1.5218 1.0706 1.0706 1.1196 1.1196 0.9022
0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.19846471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77574543
PAW double counting = 5875.21688179 -5813.75454735
entropy T*S EENTRO = 0.01400307
eigenvalues EBANDS = -566.33050917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35071735 eV
energy without entropy = -91.36472042 energy(sigma->0) = -91.35538504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2461331E-03 (-0.4494638E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0589075 magnetization
Broyden mixing:
rms(total) = 0.11096E-02 rms(broyden)= 0.11091E-02
rms(prec ) = 0.13840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0272
7.2970 4.0708 2.5809 2.4144 1.8002 1.1564 1.1564 1.0754 1.0754 0.9224
0.9224 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.15265817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77327162
PAW double counting = 5874.45130257 -5812.98868608
entropy T*S EENTRO = 0.01401187
eigenvalues EBANDS = -566.37437888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35096349 eV
energy without entropy = -91.36497536 energy(sigma->0) = -91.35563411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8469674E-04 (-0.1085546E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0587136 magnetization
Broyden mixing:
rms(total) = 0.51818E-03 rms(broyden)= 0.51798E-03
rms(prec ) = 0.67846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0097
7.5620 4.2950 2.7052 2.3636 1.8861 1.0205 1.0205 1.1529 1.1529 1.0714
1.0714 0.9358 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.17065290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77478323
PAW double counting = 5875.64337737 -5814.18129444
entropy T*S EENTRO = 0.01400964
eigenvalues EBANDS = -566.35744465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35104818 eV
energy without entropy = -91.36505783 energy(sigma->0) = -91.35571806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3038998E-04 (-0.8587827E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0586013 magnetization
Broyden mixing:
rms(total) = 0.18124E-03 rms(broyden)= 0.18057E-03
rms(prec ) = 0.26820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
7.7127 4.4639 2.6314 2.6314 1.7889 1.4764 1.0072 1.0072 1.1391 1.1391
1.1147 1.1147 0.9227 0.9227 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.17623206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77533660
PAW double counting = 5875.82706432 -5814.36504801
entropy T*S EENTRO = 0.01400248
eigenvalues EBANDS = -566.35237549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35107857 eV
energy without entropy = -91.36508106 energy(sigma->0) = -91.35574607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2287430E-04 (-0.4249734E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0586242 magnetization
Broyden mixing:
rms(total) = 0.27543E-03 rms(broyden)= 0.27536E-03
rms(prec ) = 0.35081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9986
7.8695 4.8047 2.7696 2.7696 1.9000 1.9000 0.9981 0.9981 1.1483 1.1483
1.0895 1.0895 0.9139 0.9139 0.8324 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.16716568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77487091
PAW double counting = 5875.75436828 -5814.29226583
entropy T*S EENTRO = 0.01400136
eigenvalues EBANDS = -566.36108406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35110145 eV
energy without entropy = -91.36510280 energy(sigma->0) = -91.35576857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6612770E-05 (-0.1010282E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0586242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.29102238
-Hartree energ DENC = -3042.16823044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77494808
PAW double counting = 5875.82651263 -5814.36441486
entropy T*S EENTRO = 0.01400276
eigenvalues EBANDS = -566.36009981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35110806 eV
energy without entropy = -91.36511082 energy(sigma->0) = -91.35577565
--------------------------------------------------------------------------------------------------------
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 -79.6823 2 -79.6858 3 -79.7563 4 -79.7289 5 -93.1513
6 -93.1219 7 -93.2018 8 -93.1207 9 -39.6950 10 -39.6678
11 -39.6790 12 -39.6292 13 -39.7485 14 -39.7341 15 -40.3833
16 -39.6666 17 -39.6277 18 -40.3926
E-fermi : -5.7207 XC(G=0): -2.5961 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3131 2.00000
2 -23.7928 2.00000
3 -23.7805 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.020 0.025 0.013 -10.254 0.065 -0.017 12.666 -0.087
0.002 -0.003 -0.037 0.065 -10.341 0.049 -0.087 12.783
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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 80.18930 1247.43439 -253.33479 -75.07945 -61.94533 -728.24925
Hartree 788.67207 1698.05150 555.44651 -55.70497 -41.16172 -471.38700
E(xc) -204.58263 -203.99151 -204.65398 -0.04456 -0.10319 -0.64192
Local -1449.52489 -3505.73008 -887.13195 130.00103 99.41654 1174.84648
n-local 15.29047 14.41780 14.86915 -0.06880 0.23737 0.75509
augment 7.61110 6.96501 7.87567 0.04478 0.07498 0.79005
Kinetic 751.78488 732.57781 756.05609 0.71264 3.67478 23.85364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0266381 -2.7420268 -3.3402468 -0.1393232 0.1934395 -0.0329262
in kB -4.8492110 -4.3932132 -5.3516677 -0.2232204 0.3099244 -0.0527536
external PRESSURE = -4.8646973 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.188E+03 0.582E+02 0.364E+02 -.205E+03 -.663E+02 -.104E+01 0.172E+02 0.818E+01 0.327E-04 0.383E-03 0.309E-03
-.119E+03 -.409E+02 0.168E+03 0.121E+03 0.419E+02 -.186E+03 -.238E+01 -.110E+01 0.188E+02 0.279E-03 0.187E-03 -.694E-03
0.719E+02 0.536E+02 -.190E+03 -.671E+02 -.584E+02 0.209E+03 -.480E+01 0.481E+01 -.189E+02 0.539E-05 -.596E-04 0.719E-03
0.958E+02 -.156E+03 0.193E+02 -.109E+03 0.166E+03 -.275E+02 0.131E+02 -.104E+02 0.841E+01 -.172E-04 0.167E-03 0.529E-04
0.113E+03 0.141E+03 -.243E+02 -.116E+03 -.143E+03 0.243E+02 0.254E+01 0.223E+01 -.940E-01 -.101E-02 0.457E-03 0.109E-02
-.168E+03 0.767E+02 0.405E+02 0.171E+03 -.778E+02 -.404E+02 -.338E+01 0.113E+01 -.103E+00 0.785E-03 0.127E-02 -.572E-03
0.110E+03 -.891E+02 -.129E+03 -.112E+03 0.907E+02 0.131E+03 0.191E+01 -.159E+01 -.250E+01 0.171E-03 -.439E-03 0.803E-04
-.798E+02 -.152E+03 0.584E+02 0.817E+02 0.155E+03 -.589E+02 -.175E+01 -.294E+01 0.504E+00 0.123E-03 -.527E-03 -.187E-03
0.825E+01 0.403E+02 -.324E+02 -.816E+01 -.428E+02 0.345E+02 -.950E-01 0.248E+01 -.204E+01 -.756E-04 -.583E-04 0.992E-04
0.458E+02 0.166E+02 0.252E+02 -.482E+02 -.168E+02 -.271E+02 0.248E+01 0.152E+00 0.195E+01 -.116E-03 0.514E-05 0.294E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.262E+01 0.849E-04 0.191E-04 -.112E-03
-.458E+02 0.733E+01 -.282E+02 0.479E+02 -.719E+01 0.306E+02 -.208E+01 -.127E+00 -.234E+01 0.995E-04 0.687E-04 0.462E-04
0.513E+02 -.145E+02 -.859E+01 -.545E+02 0.150E+02 0.829E+01 0.314E+01 -.489E+00 0.297E+00 -.443E-04 -.146E-04 0.520E-04
-.517E+01 -.248E+02 -.484E+02 0.635E+01 0.261E+02 0.511E+02 -.118E+01 -.129E+01 -.268E+01 0.168E-04 0.164E-04 0.656E-04
0.506E+01 -.127E+02 0.284E+02 -.393E+01 0.146E+02 -.330E+02 -.115E+01 -.185E+01 0.455E+01 0.321E-04 -.760E-05 0.171E-04
0.754E+00 -.322E+02 0.428E+02 -.142E+01 0.339E+02 -.454E+02 0.661E+00 -.173E+01 0.264E+01 0.322E-04 0.240E-04 -.619E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.333E+02 0.209E+02 -.221E+01 -.136E+01 -.176E+01 0.627E-05 0.282E-05 0.580E-05
0.164E+02 -.345E+01 -.126E+02 -.175E+02 0.159E+01 0.171E+02 0.117E+01 0.189E+01 -.453E+01 0.367E-04 0.572E-05 0.183E-04
-----------------------------------------------------------------------------------------------
-.377E+01 -.847E+01 -.131E+02 -.639E-13 -.422E-13 0.000E+00 0.376E+01 0.844E+01 0.131E+02 0.440E-03 0.150E-02 0.960E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72164 2.13652 4.94794 -0.040836 0.011826 0.019625
5.61054 4.52227 4.00790 -0.010347 -0.054146 0.037929
3.28053 3.53917 6.76191 -0.027848 0.091766 0.019103
3.68926 5.84340 5.38791 -0.142178 -0.111455 0.185839
3.35492 2.16330 5.86240 0.043593 -0.066542 -0.061838
6.03115 2.99394 4.44952 0.012955 0.039763 -0.023703
2.96465 5.15396 6.70176 0.116526 0.044537 -0.166129
5.06859 5.99156 4.50883 0.111786 0.015649 -0.048290
3.39586 1.01772 6.80523 -0.003414 -0.008164 0.001184
2.18191 2.09727 4.94553 0.003575 -0.004076 0.017773
6.59114 2.32449 3.25062 -0.007304 -0.028542 -0.004608
7.01979 3.05891 5.56454 -0.000765 0.011422 -0.005924
1.50197 5.38040 6.56520 -0.003298 0.000770 -0.004984
3.51338 5.75474 7.94529 -0.002430 0.001706 0.017151
3.23245 8.79990 4.14186 -0.015788 0.045559 0.020160
4.76505 6.78909 3.29529 -0.008021 -0.025780 0.013402
6.11773 6.63691 5.35043 -0.009741 -0.003065 0.003008
3.06030 8.52162 4.81841 -0.016465 0.038773 -0.019696
-----------------------------------------------------------------------------------
total drift: -0.019194 -0.029194 -0.008319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3511080601 eV
energy without entropy= -91.3651108163 energy(sigma->0) = -91.35577565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.236 2.972 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.236 2.972 0.005 4.213
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.933
7 0.673 0.953 0.301 1.927
8 0.673 0.957 0.306 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 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 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.649
User time (sec): 157.853
System time (sec): 0.796
Elapsed time (sec): 159.097
Maximum memory used (kb): 888564.
Average memory used (kb): N/A
Minor page faults: 127509
Major page faults: 0
Voluntary context switches: 4066