iterations/neb0_image06_iter47_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 2024.09.29 22:39:56
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 0.470 0.222 0.483- 5 1.64 6 1.64
2 0.538 0.468 0.405- 6 1.62 8 1.63
3 0.334 0.359 0.667- 5 1.62 7 1.65
4 0.366 0.594 0.556- 7 1.65 8 1.72
5 0.332 0.229 0.571- 9 1.47 10 1.48 3 1.62 1 1.64
6 0.594 0.321 0.442- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.294 0.518 0.684- 14 1.49 13 1.51 3 1.65 4 1.65
8 0.499 0.620 0.451- 17 1.47 16 1.53 2 1.63 4 1.72
9 0.330 0.113 0.661- 5 1.47
10 0.215 0.234 0.480- 5 1.48
11 0.660 0.257 0.326- 6 1.48
12 0.691 0.334 0.553- 6 1.48
13 0.144 0.535 0.686- 7 1.51
14 0.346 0.570 0.814- 7 1.49
15 0.363 0.787 0.425- 18 0.76
16 0.507 0.683 0.312- 8 1.53
17 0.597 0.687 0.538- 8 1.47
18 0.330 0.742 0.477- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469683130 0.222390640 0.482560780
0.537583450 0.468353460 0.404879780
0.333662350 0.359072350 0.667232610
0.365678810 0.593524860 0.556032430
0.331956780 0.228773510 0.570750100
0.594173030 0.321267590 0.441837570
0.294177520 0.518178810 0.684420680
0.498975150 0.619899240 0.451055510
0.329610750 0.112637900 0.661081640
0.214621240 0.234267340 0.480161990
0.659806500 0.256917430 0.325837930
0.691172950 0.333850090 0.553203370
0.144482730 0.534649420 0.685720340
0.346291570 0.569679250 0.814382640
0.363118170 0.786829470 0.424641820
0.507387570 0.683078860 0.312390510
0.597348920 0.687074190 0.537653980
0.330355520 0.742073540 0.477214290
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)
0.46968313 0.22239064 0.48256078
0.53758345 0.46835346 0.40487978
0.33366235 0.35907235 0.66723261
0.36567881 0.59352486 0.55603243
0.33195678 0.22877351 0.57075010
0.59417303 0.32126759 0.44183757
0.29417752 0.51817881 0.68442068
0.49897515 0.61989924 0.45105551
0.32961075 0.11263790 0.66108164
0.21462124 0.23426734 0.48016199
0.65980650 0.25691743 0.32583793
0.69117295 0.33385009 0.55320337
0.14448273 0.53464942 0.68572034
0.34629157 0.56967925 0.81438264
0.36311817 0.78682947 0.42464182
0.50738757 0.68307886 0.31239051
0.59734892 0.68707419 0.53765398
0.33035552 0.74207354 0.47721429
position of ions in cartesian coordinates (Angst):
4.69683130 2.22390640 4.82560780
5.37583450 4.68353460 4.04879780
3.33662350 3.59072350 6.67232610
3.65678810 5.93524860 5.56032430
3.31956780 2.28773510 5.70750100
5.94173030 3.21267590 4.41837570
2.94177520 5.18178810 6.84420680
4.98975150 6.19899240 4.51055510
3.29610750 1.12637900 6.61081640
2.14621240 2.34267340 4.80161990
6.59806500 2.56917430 3.25837930
6.91172950 3.33850090 5.53203370
1.44482730 5.34649420 6.85720340
3.46291570 5.69679250 8.14382640
3.63118170 7.86829470 4.24641820
5.07387570 6.83078860 3.12390510
5.97348920 6.87074190 5.37653980
3.30355520 7.42073540 4.77214290
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3766754E+03 (-0.1432077E+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 = 1165.88666707
-Hartree energ DENC = -2953.98501320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70534991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00360982
eigenvalues EBANDS = -268.65279529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.67541666 eV
energy without entropy = 376.67902649 energy(sigma->0) = 376.67661994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3718299E+03 (-0.3586280E+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 = 1165.88666707
-Hartree energ DENC = -2953.98501320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70534991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00202332
eigenvalues EBANDS = -640.48831528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.84552982 eV
energy without entropy = 4.84350650 energy(sigma->0) = 4.84485538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1004135E+03 (-0.1000825E+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 = 1165.88666707
-Hartree energ DENC = -2953.98501320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70534991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01890635
eigenvalues EBANDS = -740.91874493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56801680 eV
energy without entropy = -95.58692315 energy(sigma->0) = -95.57431892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4523224E+01 (-0.4512167E+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 = 1165.88666707
-Hartree energ DENC = -2953.98501320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70534991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02183036
eigenvalues EBANDS = -745.44489257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09124043 eV
energy without entropy = -100.11307079 energy(sigma->0) = -100.09851722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9052554E-01 (-0.9049525E-01)
number of electron 49.9999917 magnetization
augmentation part 2.7070934 magnetization
Broyden mixing:
rms(total) = 0.22777E+01 rms(broyden)= 0.22768E+01
rms(prec ) = 0.27811E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -2953.98501320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70534991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02135648
eigenvalues EBANDS = -745.53494423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18176597 eV
energy without entropy = -100.20312245 energy(sigma->0) = -100.18888480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8702873E+01 (-0.3061132E+01)
number of electron 49.9999929 magnetization
augmentation part 2.1419021 magnetization
Broyden mixing:
rms(total) = 0.11868E+01 rms(broyden)= 0.11864E+01
rms(prec ) = 0.13203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
1.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3057.02041724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.44086108
PAW double counting = 3161.15086650 -3099.54560192
entropy T*S EENTRO = 0.02953698
eigenvalues EBANDS = -639.05595676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47889309 eV
energy without entropy = -91.50843007 energy(sigma->0) = -91.48873875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8725157E+00 (-0.1725308E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0528603 magnetization
Broyden mixing:
rms(total) = 0.48105E+00 rms(broyden)= 0.48097E+00
rms(prec ) = 0.58622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1051 1.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3084.64081067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60727248
PAW double counting = 4883.78715001 -4822.31588354
entropy T*S EENTRO = 0.03145767
eigenvalues EBANDS = -612.59738163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60637741 eV
energy without entropy = -90.63783507 energy(sigma->0) = -90.61686330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3847337E+00 (-0.5149573E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0700435 magnetization
Broyden mixing:
rms(total) = 0.16839E+00 rms(broyden)= 0.16837E+00
rms(prec ) = 0.23002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.1691 1.1080 1.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3101.25091060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88793673
PAW double counting = 5648.20631375 -5586.74464855
entropy T*S EENTRO = 0.03084747
eigenvalues EBANDS = -596.87300076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22164369 eV
energy without entropy = -90.25249116 energy(sigma->0) = -90.23192618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9057845E-01 (-0.1393409E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0735969 magnetization
Broyden mixing:
rms(total) = 0.46512E-01 rms(broyden)= 0.46484E-01
rms(prec ) = 0.91241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
2.2751 1.1137 1.1137 1.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3117.45614666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86789380
PAW double counting = 5954.12696671 -5892.71585583
entropy T*S EENTRO = 0.02952768
eigenvalues EBANDS = -581.50526920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13106523 eV
energy without entropy = -90.16059291 energy(sigma->0) = -90.14090779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9651419E-02 (-0.2151245E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0668301 magnetization
Broyden mixing:
rms(total) = 0.28094E-01 rms(broyden)= 0.28082E-01
rms(prec ) = 0.60407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.1458 2.1458 0.9020 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3124.07222791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12761021
PAW double counting = 5963.35205452 -5901.94979106
entropy T*S EENTRO = 0.02968902
eigenvalues EBANDS = -575.13056685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12141381 eV
energy without entropy = -90.15110284 energy(sigma->0) = -90.13131015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1184019E-02 (-0.1180152E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0654423 magnetization
Broyden mixing:
rms(total) = 0.18521E-01 rms(broyden)= 0.18514E-01
rms(prec ) = 0.40249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.3599 2.3599 0.9991 0.9991 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3128.41281455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22655388
PAW double counting = 5925.04809378 -5863.62485318
entropy T*S EENTRO = 0.02944808
eigenvalues EBANDS = -570.91084411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12259783 eV
energy without entropy = -90.15204591 energy(sigma->0) = -90.13241386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.2563851E-02 (-0.2730543E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0674919 magnetization
Broyden mixing:
rms(total) = 0.10612E-01 rms(broyden)= 0.10599E-01
rms(prec ) = 0.26307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.8168 2.4631 1.2265 1.2265 1.0091 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3130.62906327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26090075
PAW double counting = 5900.99257770 -5839.55478473
entropy T*S EENTRO = 0.02922384
eigenvalues EBANDS = -568.74583424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12516168 eV
energy without entropy = -90.15438552 energy(sigma->0) = -90.13490296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3741699E-02 (-0.2319463E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0698091 magnetization
Broyden mixing:
rms(total) = 0.10722E-01 rms(broyden)= 0.10717E-01
rms(prec ) = 0.18124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
3.3822 2.6268 2.0785 1.0925 1.0925 0.9167 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3132.58504471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27595413
PAW double counting = 5887.95614573 -5826.50486910
entropy T*S EENTRO = 0.02913933
eigenvalues EBANDS = -566.82204702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12890338 eV
energy without entropy = -90.15804271 energy(sigma->0) = -90.13861649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3567749E-02 (-0.9983082E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0683404 magnetization
Broyden mixing:
rms(total) = 0.46674E-02 rms(broyden)= 0.46644E-02
rms(prec ) = 0.88085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
4.3862 2.5884 2.1328 1.1445 1.1445 0.9277 0.9277 0.9766 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.27787940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31210187
PAW double counting = 5898.81565342 -5837.36817543
entropy T*S EENTRO = 0.02896219
eigenvalues EBANDS = -565.16495206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13247113 eV
energy without entropy = -90.16143333 energy(sigma->0) = -90.14212520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2553535E-02 (-0.7206385E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0662999 magnetization
Broyden mixing:
rms(total) = 0.43687E-02 rms(broyden)= 0.43657E-02
rms(prec ) = 0.67840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
5.4538 2.6934 2.1448 1.7082 1.0987 1.0987 0.9065 0.9065 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.80654544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31830810
PAW double counting = 5901.10933268 -5839.66443149
entropy T*S EENTRO = 0.02890269
eigenvalues EBANDS = -564.64240947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13502467 eV
energy without entropy = -90.16392735 energy(sigma->0) = -90.14465890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2155851E-02 (-0.3234998E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0673735 magnetization
Broyden mixing:
rms(total) = 0.21978E-02 rms(broyden)= 0.21962E-02
rms(prec ) = 0.34906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
6.3557 2.9649 2.5776 1.8502 1.1180 1.1180 0.9078 0.9078 1.1172 0.9620
0.7770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.69270306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.30128372
PAW double counting = 5897.01114814 -5835.56283568
entropy T*S EENTRO = 0.02891832
eigenvalues EBANDS = -564.74481023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13718052 eV
energy without entropy = -90.16609884 energy(sigma->0) = -90.14681996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1157282E-02 (-0.1614083E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0679588 magnetization
Broyden mixing:
rms(total) = 0.15282E-02 rms(broyden)= 0.15269E-02
rms(prec ) = 0.21922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8688
6.7938 3.1237 2.4873 2.0443 1.2667 1.0771 1.0771 0.9439 0.9552 0.9552
0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.75758749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.30121866
PAW double counting = 5897.71284841 -5836.26405951
entropy T*S EENTRO = 0.02889977
eigenvalues EBANDS = -564.68147591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13833780 eV
energy without entropy = -90.16723757 energy(sigma->0) = -90.14797106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3507869E-03 (-0.3803168E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0679903 magnetization
Broyden mixing:
rms(total) = 0.13187E-02 rms(broyden)= 0.13183E-02
rms(prec ) = 0.17647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
7.1591 3.4971 2.6401 2.1467 1.5642 1.0702 1.0702 1.0512 1.0512 0.9078
0.9078 0.8698 0.8698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.69048770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29724481
PAW double counting = 5896.50789113 -5835.05888794
entropy T*S EENTRO = 0.02889352
eigenvalues EBANDS = -564.74516067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13868859 eV
energy without entropy = -90.16758211 energy(sigma->0) = -90.14831976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2079525E-03 (-0.4490515E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0675271 magnetization
Broyden mixing:
rms(total) = 0.66317E-03 rms(broyden)= 0.66209E-03
rms(prec ) = 0.88045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9294
7.4171 3.9201 2.5303 2.5303 1.6396 1.0323 1.0323 1.1373 1.1373 1.1084
0.8786 0.8786 0.9376 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.73603219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29995253
PAW double counting = 5898.04459348 -5836.59654941
entropy T*S EENTRO = 0.02888668
eigenvalues EBANDS = -564.70156589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13889654 eV
energy without entropy = -90.16778321 energy(sigma->0) = -90.14852543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.7423437E-04 (-0.9152661E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0675027 magnetization
Broyden mixing:
rms(total) = 0.36385E-03 rms(broyden)= 0.36360E-03
rms(prec ) = 0.48407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9692
7.7208 4.4944 2.6216 2.6216 1.9642 1.3634 1.0372 1.0372 1.1044 1.1044
0.8890 0.8890 0.9211 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.71307208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29886767
PAW double counting = 5897.97783520 -5836.52977164
entropy T*S EENTRO = 0.02888801
eigenvalues EBANDS = -564.72353620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13897077 eV
energy without entropy = -90.16785878 energy(sigma->0) = -90.14860011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3476025E-04 (-0.6363398E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0675504 magnetization
Broyden mixing:
rms(total) = 0.26419E-03 rms(broyden)= 0.26400E-03
rms(prec ) = 0.33102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.7572 4.6666 2.5744 2.5744 2.1114 1.5362 0.9827 0.9827 1.0926 1.0926
0.8913 0.8913 0.9639 0.9639 0.9226 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.71032210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29893051
PAW double counting = 5898.20982315 -5836.76180025
entropy T*S EENTRO = 0.02888641
eigenvalues EBANDS = -564.72634151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13900553 eV
energy without entropy = -90.16789195 energy(sigma->0) = -90.14863434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8900223E-05 (-0.1160661E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0675504 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1165.88666707
-Hartree energ DENC = -3134.71047077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29893672
PAW double counting = 5898.05424210 -5836.60619883
entropy T*S EENTRO = 0.02888615
eigenvalues EBANDS = -564.72622807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13901443 eV
energy without entropy = -90.16790058 energy(sigma->0) = -90.14864315
--------------------------------------------------------------------------------------------------------
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 -79.5821 2 -79.7512 3 -79.5345 4 -79.5235 5 -92.8965
6 -93.0195 7 -93.1817 8 -93.4722 9 -39.4757 10 -39.5782
11 -39.6547 12 -39.6822 13 -39.6685 14 -39.6893 15 -40.5979
16 -39.6253 17 -39.8756 18 -41.1112
E-fermi : -5.7048 XC(G=0): -2.5616 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3305 2.00000
2 -23.7964 2.00000
3 -23.6541 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.736 20.535 0.063 0.029 -0.009 -0.079 -0.037 0.011
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-0.023 0.029 0.012 -10.229 0.058 -0.016 12.631 -0.078
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.174 0.080 -0.025 0.071 0.032 -0.010
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0.174 0.160 2.287 -0.023 0.077 0.291 -0.016 0.054
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-0.010 -0.004 0.054 -0.081 0.407 0.015 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 21.66959 1311.33704 -167.12209 -67.94767 -42.10359 -740.54209
Hartree 755.86814 1737.33752 641.50538 -51.70913 -35.80766 -487.68729
E(xc) -204.91939 -204.18309 -205.15299 -0.15479 -0.21766 -0.64559
Local -1357.19717 -3605.54679 -1063.30235 118.68556 76.13573 1207.17975
n-local 13.40939 13.77797 15.95024 1.11096 1.96391 -0.26813
augment 7.77526 7.09126 7.78246 -0.12229 -0.21527 0.74829
Kinetic 752.74923 736.04526 758.89741 -1.76879 -0.26033 23.35772
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1118867 3.3922296 -3.9088836 -1.9061570 -0.5048690 2.1426507
in kB -4.9857944 5.4349534 -6.2627246 -3.0540015 -0.8088896 3.4329063
external PRESSURE = -1.9378552 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
-----------------------------------------------------------------------------------------------
-.419E+02 0.207E+03 0.727E+02 0.448E+02 -.227E+03 -.821E+02 -.271E+01 0.201E+02 0.923E+01 0.104E-03 -.122E-02 -.323E-03
-.100E+03 -.374E+02 0.172E+03 0.961E+02 0.379E+02 -.190E+03 0.456E+01 -.539E+00 0.174E+02 0.576E-04 0.316E-03 -.325E-03
0.633E+02 0.674E+02 -.189E+03 -.551E+02 -.716E+02 0.205E+03 -.845E+01 0.491E+01 -.154E+02 -.373E-03 0.262E-03 -.427E-04
0.859E+02 -.148E+03 -.156E+02 -.931E+02 0.156E+03 0.976E+01 0.760E+01 -.845E+01 0.573E+01 -.102E-03 0.607E-03 0.334E-03
0.125E+03 0.147E+03 -.806E+01 -.127E+03 -.149E+03 0.903E+01 0.212E+01 0.135E+01 -.920E+00 0.535E-03 -.633E-03 -.610E-03
-.179E+03 0.710E+02 0.426E+02 0.182E+03 -.717E+02 -.423E+02 -.287E+01 0.305E-01 -.248E+00 -.362E-03 -.425E-03 0.959E-04
0.115E+03 -.813E+02 -.147E+03 -.116E+03 0.816E+02 0.150E+03 0.147E+01 -.647E+00 -.284E+01 -.260E-03 0.681E-03 0.297E-03
-.710E+02 -.161E+03 0.597E+02 0.787E+02 0.161E+03 -.610E+02 -.828E+01 -.435E+00 0.150E+01 0.891E-04 0.203E-03 0.441E-05
0.112E+02 0.428E+02 -.300E+02 -.112E+02 -.457E+02 0.321E+02 0.356E-01 0.255E+01 -.205E+01 -.103E-04 -.130E-03 -.228E-04
0.470E+02 0.151E+02 0.269E+02 -.496E+02 -.150E+02 -.289E+02 0.252E+01 -.116E+00 0.194E+01 -.183E-04 -.434E-04 -.106E-04
-.334E+02 0.237E+02 0.388E+02 0.349E+02 -.250E+02 -.415E+02 -.143E+01 0.144E+01 0.251E+01 0.218E-04 -.694E-04 -.230E-04
-.475E+02 0.567E+01 -.284E+02 0.496E+02 -.541E+01 0.310E+02 -.210E+01 -.259E+00 -.237E+01 0.438E-04 -.449E-05 0.346E-04
0.506E+02 -.121E+02 -.138E+02 -.533E+02 0.125E+02 0.136E+02 0.306E+01 -.317E+00 -.869E-01 -.303E-04 0.301E-04 0.966E-04
-.431E+01 -.211E+02 -.494E+02 0.551E+01 0.221E+02 0.520E+02 -.107E+01 -.109E+01 -.277E+01 -.447E-04 0.762E-04 0.270E-04
0.547E+01 -.399E+02 0.283E+02 -.392E+01 0.436E+02 -.319E+02 -.185E+01 -.302E+01 0.337E+01 0.236E-04 0.485E-04 0.703E-04
-.916E+01 -.295E+02 0.447E+02 0.894E+01 0.306E+02 -.468E+02 -.302E+00 -.115E+01 0.273E+01 0.356E-04 0.627E-04 -.102E-05
-.406E+02 -.330E+02 -.197E+02 0.430E+02 0.346E+02 0.218E+02 -.216E+01 -.150E+01 -.192E+01 -.512E-04 0.329E-04 -.939E-05
0.317E+02 -.320E+02 0.292E+01 -.344E+02 0.302E+02 0.245E+00 0.242E+01 0.276E+01 -.346E+01 0.447E-04 0.954E-04 0.370E-04
-----------------------------------------------------------------------------------------------
0.742E+01 -.156E+02 -.123E+02 0.142E-13 0.107E-13 -.119E-12 -.743E+01 0.156E+02 0.123E+02 -.297E-03 -.114E-03 -.371E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69683 2.22391 4.82561 0.161543 -0.108678 -0.114545
5.37583 4.68353 4.04880 0.360844 -0.119248 -0.231478
3.33662 3.59072 6.67233 -0.260231 0.663754 0.750310
3.65679 5.93525 5.56032 0.408694 -0.222867 -0.154786
3.31957 2.28774 5.70750 -0.115498 -0.358587 0.053071
5.94173 3.21268 4.41838 0.129043 -0.653015 0.054670
2.94178 5.18179 6.84421 0.260582 -0.314701 -0.398374
4.98975 6.19899 4.51056 -0.562405 -0.276507 0.236770
3.29611 1.12638 6.61082 -0.046654 -0.333124 0.008753
2.14621 2.34267 4.80162 -0.069233 -0.032635 -0.119700
6.59807 2.56917 3.25838 0.031950 0.091885 -0.178890
6.91173 3.33850 5.53203 0.073204 0.001970 0.211068
1.44483 5.34649 6.85720 0.298667 0.037027 -0.262238
3.46292 5.69679 8.14383 0.127273 -0.053941 -0.133034
3.63118 7.86829 4.24642 -0.295251 0.714099 -0.206948
5.07388 6.83079 3.12391 -0.516446 -0.066049 0.638624
5.97349 6.87074 5.37654 0.238786 0.102699 0.141765
3.30356 7.42074 4.77214 -0.224867 0.927919 -0.295040
-----------------------------------------------------------------------------------
total drift: -0.001925 -0.003716 -0.009073
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1390144337 eV
energy without entropy= -90.1679005826 energy(sigma->0) = -90.14864315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.974 0.006 4.218
2 1.237 2.991 0.005 4.233
3 1.235 2.986 0.005 4.226
4 1.235 2.964 0.004 4.203
5 0.676 0.978 0.322 1.976
6 0.674 0.976 0.320 1.971
7 0.668 0.942 0.299 1.909
8 0.667 0.915 0.288 1.870
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.162 0.001 0.000 0.163
16 0.147 0.001 0.000 0.148
17 0.153 0.001 0.000 0.154
18 0.151 0.002 0.000 0.153
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.383
User time (sec): 157.076
System time (sec): 1.308
Elapsed time (sec): 158.640
Maximum memory used (kb): 896940.
Average memory used (kb): N/A
Minor page faults: 173913
Major page faults: 0
Voluntary context switches: 4161