./iterations/neb0_image01_iter242_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 07:47:55
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 0.463 0.259 0.479- 5 1.64 6 1.64
2 0.556 0.478 0.349- 6 1.64 8 1.65
3 0.322 0.371 0.681- 5 1.64 7 1.65
4 0.271 0.635 0.625- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.120 0.645- 5 1.49
10 0.209 0.259 0.480- 5 1.49
11 0.664 0.251 0.327- 6 1.48
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.749- 7 1.49
14 0.322 0.545 0.862- 7 1.49
15 0.406 0.680 0.308- 8 1.49
16 0.648 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.359 0.675 0.614- 4 0.97
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)
0.462707120 0.258986200 0.479266080
0.555576700 0.477626790 0.349263970
0.322001770 0.371130380 0.681201530
0.270706390 0.635095320 0.624607440
0.327208880 0.249843050 0.570774060
0.596220840 0.338257210 0.425945700
0.253700740 0.512025720 0.733526970
0.540271810 0.641212500 0.358941580
0.331085880 0.120495750 0.644533930
0.208846400 0.259095270 0.480278460
0.663991550 0.250672860 0.327060390
0.683236670 0.371005390 0.542615920
0.106865610 0.493935200 0.748733350
0.321937590 0.545044120 0.861754770
0.405985370 0.680226080 0.307746560
0.648087580 0.706724310 0.279343910
0.552947770 0.686076790 0.501818690
0.358707230 0.675064820 0.613644560
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)
0.46270712 0.25898620 0.47926608
0.55557670 0.47762679 0.34926397
0.32200177 0.37113038 0.68120153
0.27070639 0.63509532 0.62460744
0.32720888 0.24984305 0.57077406
0.59622084 0.33825721 0.42594570
0.25370074 0.51202572 0.73352697
0.54027181 0.64121250 0.35894158
0.33108588 0.12049575 0.64453393
0.20884640 0.25909527 0.48027846
0.66399155 0.25067286 0.32706039
0.68323667 0.37100539 0.54261592
0.10686561 0.49393520 0.74873335
0.32193759 0.54504412 0.86175477
0.40598537 0.68022608 0.30774656
0.64808758 0.70672431 0.27934391
0.55294777 0.68607679 0.50181869
0.35870723 0.67506482 0.61364456
position of ions in cartesian coordinates (Angst):
4.62707120 2.58986200 4.79266080
5.55576700 4.77626790 3.49263970
3.22001770 3.71130380 6.81201530
2.70706390 6.35095320 6.24607440
3.27208880 2.49843050 5.70774060
5.96220840 3.38257210 4.25945700
2.53700740 5.12025720 7.33526970
5.40271810 6.41212500 3.58941580
3.31085880 1.20495750 6.44533930
2.08846400 2.59095270 4.80278460
6.63991550 2.50672860 3.27060390
6.83236670 3.71005390 5.42615920
1.06865610 4.93935200 7.48733350
3.21937590 5.45044120 8.61754770
4.05985370 6.80226080 3.07746560
6.48087580 7.06724310 2.79343910
5.52947770 6.86076790 5.01818690
3.58707230 6.75064820 6.13644560
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4060 (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) : 0.3652979E+03 (-0.1429692E+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 = 832.66031283
-Hartree energ DENC = -2627.64685281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82281625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00182487
eigenvalues EBANDS = -272.26502923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.29788990 eV
energy without entropy = 365.29606502 energy(sigma->0) = 365.29728161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3620665E+03 (-0.3489256E+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 = 832.66031283
-Hartree energ DENC = -2627.64685281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82281625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00294823
eigenvalues EBANDS = -634.33267367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23136882 eV
energy without entropy = 3.22842059 energy(sigma->0) = 3.23038607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9869580E+02 (-0.9835106E+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 = 832.66031283
-Hartree energ DENC = -2627.64685281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82281625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051701
eigenvalues EBANDS = -733.04604422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46443295 eV
energy without entropy = -95.48494996 energy(sigma->0) = -95.47127195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4749017E+01 (-0.4736699E+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 = 832.66031283
-Hartree energ DENC = -2627.64685281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82281625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03039747
eigenvalues EBANDS = -737.80494208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21345034 eV
energy without entropy = -100.24384782 energy(sigma->0) = -100.22358284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9371288E-01 (-0.9366773E-01)
number of electron 50.0000082 magnetization
augmentation part 2.6713560 magnetization
Broyden mixing:
rms(total) = 0.22178E+01 rms(broyden)= 0.22168E+01
rms(prec ) = 0.27282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2627.64685281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82281625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02994480
eigenvalues EBANDS = -737.89820228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30716322 eV
energy without entropy = -100.33710802 energy(sigma->0) = -100.31714482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8616081E+01 (-0.3103134E+01)
number of electron 50.0000069 magnetization
augmentation part 2.1074025 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.12982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2730.60166650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58884735
PAW double counting = 3099.90246592 -3038.31286214
entropy T*S EENTRO = 0.02186461
eigenvalues EBANDS = -631.58519574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69108247 eV
energy without entropy = -91.71294709 energy(sigma->0) = -91.69837068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7998179E+00 (-0.1827927E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0209619 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.58928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1420 1.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2756.52478819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66432216
PAW double counting = 4714.33869004 -4652.85451922
entropy T*S EENTRO = 0.01971681
eigenvalues EBANDS = -606.83015016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89126454 eV
energy without entropy = -90.91098135 energy(sigma->0) = -90.89783681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3762489E+00 (-0.5516161E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0442094 magnetization
Broyden mixing:
rms(total) = 0.16800E+00 rms(broyden)= 0.16799E+00
rms(prec ) = 0.22754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2049 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2771.33208153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89809274
PAW double counting = 5423.82507911 -5362.34116555
entropy T*S EENTRO = 0.01814400
eigenvalues EBANDS = -592.87854849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51501569 eV
energy without entropy = -90.53315969 energy(sigma->0) = -90.52106369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8358919E-01 (-0.1340653E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0473123 magnetization
Broyden mixing:
rms(total) = 0.42328E-01 rms(broyden)= 0.42306E-01
rms(prec ) = 0.83559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.3935 1.1062 1.1062 1.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2787.23807444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93099362
PAW double counting = 5732.54764161 -5671.11948265
entropy T*S EENTRO = 0.01736610
eigenvalues EBANDS = -577.86533475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43142649 eV
energy without entropy = -90.44879259 energy(sigma->0) = -90.43721519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4692173E-02 (-0.4674751E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0362360 magnetization
Broyden mixing:
rms(total) = 0.31933E-01 rms(broyden)= 0.31919E-01
rms(prec ) = 0.53436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.2945 2.2945 0.9165 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2796.02172216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30584580
PAW double counting = 5769.60428908 -5708.19052802
entropy T*S EENTRO = 0.01696922
eigenvalues EBANDS = -569.43705226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42673432 eV
energy without entropy = -90.44370354 energy(sigma->0) = -90.43239073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3919457E-02 (-0.7056292E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0390871 magnetization
Broyden mixing:
rms(total) = 0.12866E-01 rms(broyden)= 0.12864E-01
rms(prec ) = 0.31108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.6718 1.9394 1.0162 1.2130 1.2344 1.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2796.71596152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24140306
PAW double counting = 5714.15052380 -5652.70260102
entropy T*S EENTRO = 0.01663147
eigenvalues EBANDS = -568.71611359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43065378 eV
energy without entropy = -90.44728525 energy(sigma->0) = -90.43619760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3577391E-02 (-0.7089690E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0436451 magnetization
Broyden mixing:
rms(total) = 0.13502E-01 rms(broyden)= 0.13492E-01
rms(prec ) = 0.23288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.6256 2.5767 0.9519 1.1189 1.1189 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2799.08401914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31245076
PAW double counting = 5713.81380862 -5652.35353490
entropy T*S EENTRO = 0.01621830
eigenvalues EBANDS = -566.43461883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43423117 eV
energy without entropy = -90.45044947 energy(sigma->0) = -90.43963727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2393226E-02 (-0.1736596E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0416749 magnetization
Broyden mixing:
rms(total) = 0.74491E-02 rms(broyden)= 0.74474E-02
rms(prec ) = 0.14491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
3.2508 2.5726 1.9567 0.9267 1.0861 1.0861 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2800.00481443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30739407
PAW double counting = 5698.44146980 -5636.98066888
entropy T*S EENTRO = 0.01621242
eigenvalues EBANDS = -565.51168138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43662440 eV
energy without entropy = -90.45283681 energy(sigma->0) = -90.44202854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3089286E-02 (-0.1382375E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0403284 magnetization
Broyden mixing:
rms(total) = 0.64140E-02 rms(broyden)= 0.64108E-02
rms(prec ) = 0.97025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
4.3820 2.4165 2.4165 1.1419 1.1419 1.0621 0.8908 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.38866328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33985767
PAW double counting = 5706.87376556 -5645.41325140
entropy T*S EENTRO = 0.01606827
eigenvalues EBANDS = -564.16295452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43971368 eV
energy without entropy = -90.45578195 energy(sigma->0) = -90.44506977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1797737E-02 (-0.3437071E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0393009 magnetization
Broyden mixing:
rms(total) = 0.52576E-02 rms(broyden)= 0.52565E-02
rms(prec ) = 0.75055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
4.9899 2.5703 2.4453 1.0645 1.0645 1.3150 1.0745 1.0745 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.92644228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35551531
PAW double counting = 5711.57095346 -5650.11322305
entropy T*S EENTRO = 0.01596474
eigenvalues EBANDS = -563.63974362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44151142 eV
energy without entropy = -90.45747616 energy(sigma->0) = -90.44683300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1415165E-02 (-0.9687731E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0414878 magnetization
Broyden mixing:
rms(total) = 0.35596E-02 rms(broyden)= 0.35542E-02
rms(prec ) = 0.49897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
6.0668 2.9612 2.5582 1.8366 1.0146 1.0146 1.1164 1.1164 0.9796 0.9796
0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.83471572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33984889
PAW double counting = 5705.49562408 -5644.03325041
entropy T*S EENTRO = 0.01592015
eigenvalues EBANDS = -563.72181760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44292658 eV
energy without entropy = -90.45884673 energy(sigma->0) = -90.44823330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7719869E-03 (-0.1303731E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0415181 magnetization
Broyden mixing:
rms(total) = 0.31984E-02 rms(broyden)= 0.31981E-02
rms(prec ) = 0.40061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
6.5018 3.0874 2.4225 2.2370 1.0291 1.0291 1.1407 1.1407 0.9975 0.9975
0.9961 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.87386417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33760340
PAW double counting = 5706.32643016 -5644.86435307
entropy T*S EENTRO = 0.01594209
eigenvalues EBANDS = -563.68092101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44369857 eV
energy without entropy = -90.45964066 energy(sigma->0) = -90.44901260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2994500E-03 (-0.1017200E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0413038 magnetization
Broyden mixing:
rms(total) = 0.13432E-02 rms(broyden)= 0.13420E-02
rms(prec ) = 0.17431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
6.9614 3.5719 2.4422 2.4422 1.6928 1.0564 1.0564 1.1326 1.1326 0.9844
0.9844 0.8798 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.83512823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33446943
PAW double counting = 5707.24790985 -5645.78532716
entropy T*S EENTRO = 0.01594190
eigenvalues EBANDS = -563.71732783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44399802 eV
energy without entropy = -90.45993992 energy(sigma->0) = -90.44931199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1618090E-03 (-0.5520185E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0407042 magnetization
Broyden mixing:
rms(total) = 0.82859E-03 rms(broyden)= 0.82745E-03
rms(prec ) = 0.10233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.1833 3.9507 2.6453 2.2109 1.8074 1.0396 1.0396 1.1181 1.1181 1.0879
1.0879 0.9799 0.8284 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.88291737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33802883
PAW double counting = 5710.10376308 -5648.64211584
entropy T*S EENTRO = 0.01593670
eigenvalues EBANDS = -563.67231926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44415983 eV
energy without entropy = -90.46009654 energy(sigma->0) = -90.44947207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3281781E-04 (-0.4168923E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0406693 magnetization
Broyden mixing:
rms(total) = 0.92292E-03 rms(broyden)= 0.92282E-03
rms(prec ) = 0.11306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.5958 4.1354 2.5498 2.2571 2.2571 1.0715 1.0715 1.1323 1.1323 1.3066
1.1297 1.1297 0.9192 0.8518 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.88507689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33828179
PAW double counting = 5709.86961403 -5648.40814144
entropy T*S EENTRO = 0.01594715
eigenvalues EBANDS = -563.67028130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44419265 eV
energy without entropy = -90.46013979 energy(sigma->0) = -90.44950836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3765044E-04 (-0.7476540E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0406843 magnetization
Broyden mixing:
rms(total) = 0.56284E-03 rms(broyden)= 0.56273E-03
rms(prec ) = 0.71647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
7.6290 4.3443 2.7991 2.7991 2.1200 1.4588 1.0622 1.0622 1.0526 1.0526
1.1066 1.1066 0.9221 0.8335 0.8335 0.7518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.87336209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33796708
PAW double counting = 5708.60884845 -5647.14742076
entropy T*S EENTRO = 0.01594864
eigenvalues EBANDS = -563.68167563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44423030 eV
energy without entropy = -90.46017894 energy(sigma->0) = -90.44954651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7741790E-05 (-0.6813352E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0406843 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.66031283
-Hartree energ DENC = -2801.86068206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33724723
PAW double counting = 5708.25405511 -5646.79240321
entropy T*S EENTRO = 0.01594073
eigenvalues EBANDS = -563.69385987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44423804 eV
energy without entropy = -90.46017877 energy(sigma->0) = -90.44955162
--------------------------------------------------------------------------------------------------------
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 -79.6923 2 -79.7367 3 -79.6320 4 -79.6189 5 -93.0956
6 -93.1409 7 -92.9734 8 -92.9033 9 -39.6153 10 -39.6010
11 -39.6814 12 -39.6520 13 -39.6285 14 -39.5840 15 -39.8051
16 -39.8286 17 -39.9504 18 -43.8866
E-fermi : -5.8050 XC(G=0): -2.6607 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1911 2.00000
2 -24.0156 2.00000
3 -23.6756 2.00000
4 -23.3353 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.034 -0.019 0.001 0.043 0.024 -0.002
-16.764 20.571 0.043 0.024 -0.002 -0.055 -0.030 0.002
-0.034 0.043 -10.243 0.017 -0.040 12.653 -0.023 0.053
-0.019 0.024 0.017 -10.257 0.067 -0.023 12.671 -0.090
0.001 -0.002 -0.040 0.067 -10.344 0.053 -0.090 12.787
0.043 -0.055 12.653 -0.023 0.053 -15.547 0.031 -0.072
0.024 -0.030 -0.023 12.671 -0.090 0.031 -15.572 0.120
-0.002 0.002 0.053 -0.090 12.787 -0.072 0.120 -15.728
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.117 0.065 -0.006 0.047 0.026 -0.002
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0.117 0.110 2.263 -0.034 0.080 0.274 -0.023 0.055
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-0.002 -0.001 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ 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 -14.62928 850.59405 -3.30651 -35.60713 -82.55976 -599.55869
Hartree 714.08850 1307.67473 780.09680 -43.51747 -44.75845 -424.98357
E(xc) -204.05169 -203.54904 -204.32419 0.08099 -0.08380 -0.35894
Local -1273.05053 -2717.11327 -1370.11829 86.52850 122.62569 1009.43699
n-local 16.99130 16.50441 15.90451 0.39595 -0.53990 -0.26854
augment 6.84418 6.75319 8.14100 -0.53439 0.30012 0.60837
Kinetic 742.87962 728.47458 762.85512 -7.35938 4.92545 15.11126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3948511 -3.1282817 -3.2185029 -0.0129298 -0.0906442 -0.0131278
in kB -5.4391534 -5.0120620 -5.1566123 -0.0207159 -0.1452281 -0.0210330
external PRESSURE = -5.2026092 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
-----------------------------------------------------------------------------------------------
-.273E+02 0.161E+03 0.557E+02 0.279E+02 -.175E+03 -.635E+02 -.496E+00 0.139E+02 0.767E+01 -.357E-03 -.932E-03 0.236E-03
-.514E+02 -.340E+02 0.143E+03 0.465E+02 0.286E+02 -.160E+03 0.490E+01 0.541E+01 0.173E+02 0.639E-03 0.301E-03 -.129E-02
0.138E+02 0.608E+02 -.139E+03 -.180E+01 -.640E+02 0.151E+03 -.120E+02 0.327E+01 -.120E+02 -.332E-04 -.328E-03 0.376E-03
0.101E+03 -.161E+03 0.306E+02 -.134E+03 0.169E+03 -.474E+02 0.332E+02 -.789E+01 0.168E+02 -.159E-02 0.100E-02 -.341E-04
0.105E+03 0.136E+03 0.141E+01 -.108E+03 -.138E+03 -.168E+01 0.273E+01 0.226E+01 0.285E+00 -.409E-03 -.472E-03 0.299E-03
-.155E+03 0.668E+02 0.155E+02 0.159E+03 -.676E+02 -.149E+02 -.380E+01 0.831E+00 -.609E+00 0.401E-03 0.108E-03 -.223E-03
0.858E+02 -.324E+02 -.141E+03 -.872E+02 0.340E+02 0.143E+03 0.148E+01 -.168E+01 -.253E+01 -.252E-03 0.126E-02 -.589E-03
-.209E+02 -.145E+03 0.392E+02 0.205E+02 0.148E+03 -.393E+02 0.462E+00 -.303E+01 0.878E-01 0.142E-03 0.845E-04 -.302E-03
0.752E+01 0.446E+02 -.225E+02 -.744E+01 -.473E+02 0.240E+02 -.827E-01 0.275E+01 -.158E+01 -.648E-04 -.145E-03 0.802E-04
0.442E+02 0.133E+02 0.273E+02 -.466E+02 -.132E+02 -.292E+02 0.248E+01 -.193E+00 0.191E+01 -.102E-03 -.531E-04 0.504E-04
-.319E+02 0.306E+02 0.308E+02 0.333E+02 -.325E+02 -.329E+02 -.147E+01 0.189E+01 0.215E+01 0.102E-03 -.123E-03 -.143E-03
-.417E+02 -.785E+00 -.305E+02 0.435E+02 0.145E+01 0.330E+02 -.183E+01 -.677E+00 -.246E+01 0.152E-03 0.110E-04 0.148E-03
0.484E+02 0.104E+01 -.178E+02 -.515E+02 -.140E+01 0.181E+02 0.315E+01 0.376E+00 -.329E+00 -.793E-04 0.625E-04 0.292E-06
-.986E+01 -.135E+02 -.459E+02 0.113E+02 0.142E+02 0.486E+02 -.144E+01 -.693E+00 -.272E+01 0.130E-04 0.966E-04 0.876E-04
0.286E+02 -.238E+02 0.238E+02 -.314E+02 0.246E+02 -.249E+02 0.285E+01 -.811E+00 0.108E+01 -.439E-04 0.651E-04 -.821E-04
-.287E+02 -.267E+02 0.235E+02 0.309E+02 0.280E+02 -.252E+02 -.226E+01 -.137E+01 0.167E+01 0.559E-04 0.686E-04 -.101E-03
-.167E+02 -.286E+02 -.247E+02 0.170E+02 0.295E+02 0.275E+02 -.336E+00 -.907E+00 -.279E+01 0.311E-04 0.120E-03 0.106E-03
-.713E+02 -.579E+02 0.525E+01 0.786E+02 0.615E+02 -.635E+01 -.733E+01 -.355E+01 0.110E+01 -.102E-02 -.286E-03 0.159E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.993E+01 -.251E+02 0.426E-13 0.426E-13 -.178E-13 0.202E+02 0.992E+01 0.251E+02 -.241E-02 0.836E-03 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62707 2.58986 4.79266 0.132750 0.047151 -0.075179
5.55577 4.77627 3.49264 0.014494 -0.005578 0.003602
3.22002 3.71130 6.81202 -0.024563 0.084168 0.036456
2.70706 6.35095 6.24607 0.024666 0.009733 -0.025248
3.27209 2.49843 5.70774 -0.082977 -0.029256 0.018126
5.96221 3.38257 4.25946 -0.071149 -0.032028 0.049862
2.53701 5.12026 7.33527 0.042834 -0.097885 0.000272
5.40272 6.41213 3.58942 -0.011641 0.008768 0.003799
3.31086 1.20496 6.44534 -0.006934 0.040891 -0.033544
2.08846 2.59095 4.80278 0.031558 -0.020338 0.030454
6.63992 2.50673 3.27060 -0.014184 -0.004993 0.024325
6.83237 3.71005 5.42616 0.001596 -0.010671 -0.012035
1.06866 4.93935 7.48733 0.033477 0.016311 -0.013227
3.21938 5.45044 8.61755 -0.019600 -0.015465 0.004641
4.05985 6.80226 3.07747 0.021358 0.022290 -0.012927
6.48088 7.06724 2.79344 -0.027397 -0.004185 0.011332
5.52948 6.86077 5.01819 -0.019123 -0.003717 -0.009640
3.58707 6.75065 6.13645 -0.025168 -0.005198 -0.001068
-----------------------------------------------------------------------------------
total drift: 0.014643 -0.008760 0.000909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4442380403 eV
energy without entropy= -90.4601787708 energy(sigma->0) = -90.44955162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.213
4 1.246 2.944 0.010 4.200
5 0.670 0.956 0.309 1.936
6 0.670 0.956 0.308 1.933
7 0.675 0.959 0.298 1.932
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 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 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 158.080
User time (sec): 156.781
System time (sec): 1.300
Elapsed time (sec): 158.259
Maximum memory used (kb): 885924.
Average memory used (kb): N/A
Minor page faults: 181069
Major page faults: 0
Voluntary context switches: 4682