./iterations/neb0_image02_iter291_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 10:05:10
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 0.453 0.268 0.483- 5 1.63 6 1.64
2 0.541 0.493 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.694- 5 1.63 7 1.66
4 0.252 0.612 0.611- 18 0.97 7 1.65
5 0.325 0.242 0.581- 9 1.49 10 1.49 3 1.63 1 1.63
6 0.585 0.348 0.428- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.240 0.503 0.734- 13 1.48 14 1.48 4 1.65 3 1.66
8 0.565 0.656 0.357- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.348 0.113 0.651- 5 1.49
10 0.203 0.238 0.496- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.681 0.372 0.539- 6 1.49
13 0.095 0.483 0.756- 7 1.48
14 0.311 0.551 0.855- 7 1.48
15 0.437 0.720 0.317- 8 1.49
16 0.672 0.688 0.258- 8 1.50
17 0.605 0.708 0.492- 8 1.50
18 0.341 0.649 0.594- 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)
0.453280880 0.268292630 0.483486000
0.540511520 0.493070750 0.365618360
0.311329730 0.358769890 0.694032530
0.252292590 0.612471940 0.611180990
0.325308900 0.242340710 0.581267380
0.584987420 0.348489940 0.427815900
0.240169650 0.502885570 0.734050640
0.565158550 0.656004130 0.357090070
0.347507240 0.112771540 0.650618350
0.203372990 0.238253690 0.495524690
0.644141170 0.267610900 0.318899320
0.681307740 0.371706130 0.539060390
0.095067170 0.483324380 0.756059530
0.310661790 0.551458920 0.855063540
0.437186950 0.720462670 0.316788200
0.672063010 0.688055590 0.257596060
0.604907410 0.707644220 0.492426720
0.340831770 0.648904680 0.594478930
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)
0.45328088 0.26829263 0.48348600
0.54051152 0.49307075 0.36561836
0.31132973 0.35876989 0.69403253
0.25229259 0.61247194 0.61118099
0.32530890 0.24234071 0.58126738
0.58498742 0.34848994 0.42781590
0.24016965 0.50288557 0.73405064
0.56515855 0.65600413 0.35709007
0.34750724 0.11277154 0.65061835
0.20337299 0.23825369 0.49552469
0.64414117 0.26761090 0.31889932
0.68130774 0.37170613 0.53906039
0.09506717 0.48332438 0.75605953
0.31066179 0.55145892 0.85506354
0.43718695 0.72046267 0.31678820
0.67206301 0.68805559 0.25759606
0.60490741 0.70764422 0.49242672
0.34083177 0.64890468 0.59447893
position of ions in cartesian coordinates (Angst):
4.53280880 2.68292630 4.83486000
5.40511520 4.93070750 3.65618360
3.11329730 3.58769890 6.94032530
2.52292590 6.12471940 6.11180990
3.25308900 2.42340710 5.81267380
5.84987420 3.48489940 4.27815900
2.40169650 5.02885570 7.34050640
5.65158550 6.56004130 3.57090070
3.47507240 1.12771540 6.50618350
2.03372990 2.38253690 4.95524690
6.44141170 2.67610900 3.18899320
6.81307740 3.71706130 5.39060390
0.95067170 4.83324380 7.56059530
3.10661790 5.51458920 8.55063540
4.37186950 7.20462670 3.16788200
6.72063010 6.88055590 2.57596060
6.04907410 7.07644220 4.92426720
3.40831770 6.48904680 5.94478930
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1347
Maximum index for augmentation-charges 4065 (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) : 0.3661271E+03 (-0.1430134E+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 = 830.38618158
-Hartree energ DENC = -2624.12193945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84040221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01246824
eigenvalues EBANDS = -272.68985330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.12714079 eV
energy without entropy = 366.13960903 energy(sigma->0) = 366.13129687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3650218E+03 (-0.3533412E+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 = 830.38618158
-Hartree energ DENC = -2624.12193945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84040221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145357
eigenvalues EBANDS = -637.72555732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.10535858 eV
energy without entropy = 1.10390501 energy(sigma->0) = 1.10487406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9670816E+02 (-0.9637560E+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 = 830.38618158
-Hartree energ DENC = -2624.12193945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84040221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02205239
eigenvalues EBANDS = -734.45431443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60279971 eV
energy without entropy = -95.62485211 energy(sigma->0) = -95.61015051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4677092E+01 (-0.4666327E+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 = 830.38618158
-Hartree energ DENC = -2624.12193945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84040221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02773598
eigenvalues EBANDS = -739.13709009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27989178 eV
energy without entropy = -100.30762776 energy(sigma->0) = -100.28913711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9251024E-01 (-0.9247291E-01)
number of electron 49.9999996 magnetization
augmentation part 2.6730131 magnetization
Broyden mixing:
rms(total) = 0.22304E+01 rms(broyden)= 0.22294E+01
rms(prec ) = 0.27414E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2624.12193945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84040221
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02742518
eigenvalues EBANDS = -739.22928953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37240202 eV
energy without entropy = -100.39982721 energy(sigma->0) = -100.38154375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8695029E+01 (-0.3092859E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1111175 magnetization
Broyden mixing:
rms(total) = 0.11754E+01 rms(broyden)= 0.11750E+01
rms(prec ) = 0.13083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2727.49057520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63562013
PAW double counting = 3116.40763955 -3054.82855840
entropy T*S EENTRO = 0.02297832
eigenvalues EBANDS = -632.44580986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67737269 eV
energy without entropy = -91.70035100 energy(sigma->0) = -91.68503213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8316208E+00 (-0.1813493E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0232106 magnetization
Broyden mixing:
rms(total) = 0.48467E+00 rms(broyden)= 0.48460E+00
rms(prec ) = 0.59024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1390 1.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2753.99620167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75547339
PAW double counting = 4765.80476802 -4704.34065519
entropy T*S EENTRO = 0.01959216
eigenvalues EBANDS = -607.11006135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84575187 eV
energy without entropy = -90.86534403 energy(sigma->0) = -90.85228259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3798097E+00 (-0.5528429E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0459518 magnetization
Broyden mixing:
rms(total) = 0.16922E+00 rms(broyden)= 0.16920E+00
rms(prec ) = 0.22857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2030 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2768.87135975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99704210
PAW double counting = 5483.93446960 -5422.47295234
entropy T*S EENTRO = 0.01797687
eigenvalues EBANDS = -593.09245139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46594213 eV
energy without entropy = -90.48391901 energy(sigma->0) = -90.47193443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8306165E-01 (-0.1345784E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0496049 magnetization
Broyden mixing:
rms(total) = 0.42579E-01 rms(broyden)= 0.42556E-01
rms(prec ) = 0.83272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.4029 1.1078 1.1078 1.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2784.70469187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03142268
PAW double counting = 5798.41347471 -5737.00682398
entropy T*S EENTRO = 0.01718592
eigenvalues EBANDS = -578.15478072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38288049 eV
energy without entropy = -90.40006641 energy(sigma->0) = -90.38860913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3945937E-02 (-0.4784829E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0387875 magnetization
Broyden mixing:
rms(total) = 0.32400E-01 rms(broyden)= 0.32385E-01
rms(prec ) = 0.53478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
2.2715 2.2715 0.9195 1.1262 1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2793.43088603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40820087
PAW double counting = 5838.72765375 -5777.33577552
entropy T*S EENTRO = 0.01674121
eigenvalues EBANDS = -569.78620160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37893455 eV
energy without entropy = -90.39567576 energy(sigma->0) = -90.38451495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3786832E-02 (-0.7675744E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0418942 magnetization
Broyden mixing:
rms(total) = 0.11951E-01 rms(broyden)= 0.11949E-01
rms(prec ) = 0.30466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.6573 2.0129 1.0118 1.1792 1.2203 1.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2793.89269676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33372739
PAW double counting = 5782.53389514 -5721.10738590
entropy T*S EENTRO = 0.01630577
eigenvalues EBANDS = -569.28789979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38272138 eV
energy without entropy = -90.39902716 energy(sigma->0) = -90.38815664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3314643E-02 (-0.6959916E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0460112 magnetization
Broyden mixing:
rms(total) = 0.13852E-01 rms(broyden)= 0.13843E-01
rms(prec ) = 0.23709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
2.6205 2.6205 0.9678 1.1381 1.1381 1.0460 1.0460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2796.26240047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40578655
PAW double counting = 5782.73596880 -5721.29732924
entropy T*S EENTRO = 0.01584343
eigenvalues EBANDS = -567.00523785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38603603 eV
energy without entropy = -90.40187945 energy(sigma->0) = -90.39131717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2285267E-02 (-0.2093072E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0435862 magnetization
Broyden mixing:
rms(total) = 0.76957E-02 rms(broyden)= 0.76931E-02
rms(prec ) = 0.14702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
3.1866 2.5025 2.0127 0.9425 1.0880 1.0880 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2797.23197783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40559065
PAW double counting = 5769.37074287 -5707.93183824
entropy T*S EENTRO = 0.01588009
eigenvalues EBANDS = -566.03805160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38832129 eV
energy without entropy = -90.40420138 energy(sigma->0) = -90.39361466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3097653E-02 (-0.1333956E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0422834 magnetization
Broyden mixing:
rms(total) = 0.70168E-02 rms(broyden)= 0.70143E-02
rms(prec ) = 0.10231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
4.3103 2.4152 2.4152 1.1559 1.1559 1.0775 0.8976 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2798.67719902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44361729
PAW double counting = 5779.33416904 -5717.89522065
entropy T*S EENTRO = 0.01573792
eigenvalues EBANDS = -564.63385631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39141895 eV
energy without entropy = -90.40715687 energy(sigma->0) = -90.39666492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1572520E-02 (-0.2636939E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0415959 magnetization
Broyden mixing:
rms(total) = 0.56370E-02 rms(broyden)= 0.56364E-02
rms(prec ) = 0.79173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
5.0365 2.5695 2.4310 1.0484 1.0484 1.3655 1.1038 1.1038 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2799.14544895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45421726
PAW double counting = 5780.79368757 -5719.35639564
entropy T*S EENTRO = 0.01563979
eigenvalues EBANDS = -564.17602427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39299147 eV
energy without entropy = -90.40863126 energy(sigma->0) = -90.39820473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1405090E-02 (-0.9909016E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0436961 magnetization
Broyden mixing:
rms(total) = 0.33637E-02 rms(broyden)= 0.33578E-02
rms(prec ) = 0.47266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8455
6.0421 2.8562 2.5357 1.8107 1.0206 1.0206 1.1121 1.1121 0.9502 0.9502
0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2799.06666471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43877686
PAW double counting = 5774.73386866 -5713.29248181
entropy T*S EENTRO = 0.01558482
eigenvalues EBANDS = -564.24481315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39439656 eV
energy without entropy = -90.40998138 energy(sigma->0) = -90.39959150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6702235E-03 (-0.1125180E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0437249 magnetization
Broyden mixing:
rms(total) = 0.32524E-02 rms(broyden)= 0.32522E-02
rms(prec ) = 0.40566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
6.3983 3.0452 2.4172 2.1894 1.0457 1.0457 1.1647 1.1647 0.9697 0.9697
0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2799.09466726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43633080
PAW double counting = 5775.48560261 -5714.04463833
entropy T*S EENTRO = 0.01561817
eigenvalues EBANDS = -564.21464554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39506678 eV
energy without entropy = -90.41068495 energy(sigma->0) = -90.40027284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3364556E-03 (-0.9277815E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0436502 magnetization
Broyden mixing:
rms(total) = 0.15813E-02 rms(broyden)= 0.15805E-02
rms(prec ) = 0.20266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9466
6.9718 3.6980 2.5717 2.2589 1.7165 1.0658 1.0658 1.1270 1.1270 0.9628
0.9628 0.8886 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2799.04367407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43229326
PAW double counting = 5776.98880383 -5715.54723255
entropy T*S EENTRO = 0.01562456
eigenvalues EBANDS = -564.26255104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39540324 eV
energy without entropy = -90.41102779 energy(sigma->0) = -90.40061142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1361549E-03 (-0.6707635E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0429798 magnetization
Broyden mixing:
rms(total) = 0.86092E-03 rms(broyden)= 0.85946E-03
rms(prec ) = 0.10795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
7.1595 3.8601 2.6183 2.2940 1.7500 1.0586 1.0586 1.0815 1.0815 1.0658
1.0658 0.9644 0.8365 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2799.10758808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43687062
PAW double counting = 5780.12067084 -5718.68030555
entropy T*S EENTRO = 0.01563148
eigenvalues EBANDS = -564.20215147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39553939 eV
energy without entropy = -90.41117087 energy(sigma->0) = -90.40074988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3658142E-04 (-0.4094270E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0429724 magnetization
Broyden mixing:
rms(total) = 0.76679E-03 rms(broyden)= 0.76673E-03
rms(prec ) = 0.93598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
7.5589 4.1172 2.6456 2.6456 1.9323 1.6605 1.0830 1.0830 1.1142 1.1142
1.0400 1.0400 0.9584 0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2799.09488340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43631451
PAW double counting = 5779.56494727 -5718.12454608
entropy T*S EENTRO = 0.01563945
eigenvalues EBANDS = -564.21438049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39557597 eV
energy without entropy = -90.41121542 energy(sigma->0) = -90.40078912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3617762E-04 (-0.9971567E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0430514 magnetization
Broyden mixing:
rms(total) = 0.30054E-03 rms(broyden)= 0.30027E-03
rms(prec ) = 0.38441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9356
7.6381 4.2197 2.8317 2.8317 1.9500 1.6270 1.0757 1.0757 1.0571 1.0571
1.1138 1.1138 0.9407 0.8273 0.8054 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2799.07697922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43561096
PAW double counting = 5778.09820572 -5716.65767039
entropy T*S EENTRO = 0.01563830
eigenvalues EBANDS = -564.23175029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39561215 eV
energy without entropy = -90.41125045 energy(sigma->0) = -90.40082492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4034808E-05 (-0.4426800E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0430514 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.38618158
-Hartree energ DENC = -2799.07375769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43543095
PAW double counting = 5778.03608862 -5716.59544353
entropy T*S EENTRO = 0.01562827
eigenvalues EBANDS = -564.23489557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39561618 eV
energy without entropy = -90.41124446 energy(sigma->0) = -90.40082561
--------------------------------------------------------------------------------------------------------
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 -79.6691 2 -79.7272 3 -79.6470 4 -79.6787 5 -93.0048
6 -93.1139 7 -93.0043 8 -92.8935 9 -39.5503 10 -39.5149
11 -39.6607 12 -39.6627 13 -39.7229 14 -39.6696 15 -39.8357
16 -39.8397 17 -39.8450 18 -44.0040
E-fermi : -5.7722 XC(G=0): -2.6785 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2572 2.00000
2 -24.0360 2.00000
3 -23.6995 2.00000
4 -23.3444 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.679 -16.761 -0.026 -0.022 -0.001 0.033 0.027 0.002
-16.761 20.566 0.034 0.027 0.002 -0.043 -0.035 -0.002
-0.026 0.034 -10.240 0.024 -0.047 12.647 -0.032 0.063
-0.022 0.027 0.024 -10.256 0.069 -0.032 12.669 -0.092
-0.001 0.002 -0.047 0.069 -10.330 0.063 -0.092 12.768
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0.027 -0.035 -0.032 12.669 -0.092 0.043 -15.569 0.124
0.002 -0.002 0.063 -0.092 12.768 -0.085 0.124 -15.702
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.091 0.074 0.001 0.037 0.030 0.001
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0.074 0.068 -0.049 2.320 -0.140 -0.032 0.304 -0.094
0.001 0.005 0.096 -0.140 2.458 0.065 -0.094 0.402
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0.001 0.001 0.065 -0.094 0.402 0.018 -0.027 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 27.56616 820.01925 -17.20132 8.26179 -146.98948 -610.09178
Hartree 758.42978 1283.99813 756.65672 -22.45721 -83.71278 -427.09637
E(xc) -204.20209 -203.68499 -204.45560 0.13938 -0.17698 -0.35811
Local -1359.58961 -2664.37038 -1331.49574 23.93679 222.71082 1020.07769
n-local 16.99991 16.32060 16.70872 0.35733 -0.17795 -0.58713
augment 6.82565 6.88927 8.01761 -0.59071 0.39901 0.73141
Kinetic 743.50742 730.84019 761.84552 -9.75844 8.02222 17.22083
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9297285 -2.4548527 -2.3910426 -0.1110731 0.0748448 -0.1034630
in kB -4.6939446 -3.9331094 -3.8308742 -0.1779589 0.1199146 -0.1657660
external PRESSURE = -4.1526427 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 0.149E+03 0.645E+02 0.268E+02 -.160E+03 -.733E+02 0.877E+00 0.109E+02 0.863E+01 -.176E-04 -.574E-03 0.625E-03
-.227E+02 -.452E+02 0.121E+03 0.892E+01 0.417E+02 -.132E+03 0.138E+02 0.380E+01 0.109E+02 0.671E-03 0.331E-03 0.337E-03
0.147E+02 0.679E+02 -.157E+03 -.405E+01 -.715E+02 0.172E+03 -.108E+02 0.407E+01 -.149E+02 0.350E-03 -.661E-03 0.485E-03
0.111E+03 -.158E+03 0.472E+02 -.146E+03 0.164E+03 -.645E+02 0.344E+02 -.653E+01 0.172E+02 -.963E-03 0.994E-03 -.265E-03
0.920E+02 0.148E+03 -.112E+01 -.945E+02 -.150E+03 0.964E+00 0.230E+01 0.213E+01 -.812E-01 -.452E-03 -.651E-04 0.936E-03
-.153E+03 0.684E+02 0.251E+02 0.157E+03 -.693E+02 -.251E+02 -.406E+01 0.748E+00 0.111E+00 0.820E-03 -.725E-03 0.376E-03
0.857E+02 -.418E+02 -.143E+03 -.869E+02 0.437E+02 0.145E+03 0.141E+01 -.224E+01 -.226E+01 0.737E-04 0.395E-03 -.675E-03
-.453E+02 -.141E+03 0.433E+02 0.455E+02 0.144E+03 -.433E+02 -.170E+00 -.328E+01 0.410E-01 0.159E-03 0.121E-02 -.210E-04
0.125E+01 0.458E+02 -.221E+02 -.788E+00 -.486E+02 0.236E+02 -.476E+00 0.278E+01 -.148E+01 -.376E-04 -.114E-03 0.104E-03
0.440E+02 0.178E+02 0.257E+02 -.465E+02 -.179E+02 -.275E+02 0.256E+01 0.930E-01 0.182E+01 -.905E-04 -.592E-04 0.773E-04
-.295E+02 0.292E+02 0.346E+02 0.308E+02 -.311E+02 -.370E+02 -.129E+01 0.176E+01 0.239E+01 0.103E-03 -.172E-03 -.842E-04
-.428E+02 0.178E+01 -.285E+02 0.449E+02 -.132E+01 0.309E+02 -.204E+01 -.482E+00 -.235E+01 0.124E-03 -.435E-04 0.149E-03
0.477E+02 0.984E+00 -.197E+02 -.509E+02 -.141E+01 0.202E+02 0.317E+01 0.419E+00 -.485E+00 -.895E-04 0.169E-04 0.483E-06
-.105E+02 -.186E+02 -.449E+02 0.121E+02 0.197E+02 0.476E+02 -.151E+01 -.105E+01 -.261E+01 0.319E-04 0.737E-04 0.461E-04
0.242E+02 -.289E+02 0.202E+02 -.269E+02 0.303E+02 -.211E+02 0.271E+01 -.136E+01 0.863E+00 -.306E-04 0.154E-03 0.265E-05
-.294E+02 -.193E+02 0.280E+02 0.316E+02 0.200E+02 -.301E+02 -.222E+01 -.669E+00 0.207E+01 0.477E-04 0.132E-03 -.806E-04
-.201E+02 -.277E+02 -.256E+02 0.209E+02 0.287E+02 0.282E+02 -.833E+00 -.105E+01 -.271E+01 -.899E-05 0.129E-03 0.953E-04
-.702E+02 -.556E+02 0.130E+02 0.775E+02 0.589E+02 -.146E+02 -.740E+01 -.324E+01 0.161E+01 -.732E-03 -.163E-03 0.153E-03
-----------------------------------------------------------------------------------------------
-.304E+02 -.687E+01 -.188E+02 0.142E-13 -.142E-13 0.941E-13 0.304E+02 0.684E+01 0.188E+02 -.419E-04 0.865E-03 0.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53281 2.68293 4.83486 0.352162 0.121346 -0.190475
5.40512 4.93071 3.65618 -0.026339 0.254172 -0.092409
3.11330 3.58770 6.94033 -0.141741 0.469154 0.402502
2.52293 6.12472 6.11181 0.042987 0.084076 -0.051405
3.25309 2.42341 5.81267 -0.162851 -0.390019 -0.239265
5.84987 3.48490 4.27816 -0.124745 -0.136176 0.092974
2.40170 5.02886 7.34051 0.154455 -0.282364 -0.080652
5.65159 6.56004 3.57090 0.034214 -0.077457 0.049228
3.47507 1.12772 6.50618 -0.008914 -0.002458 0.038222
2.03373 2.38254 4.95525 -0.006788 0.005196 0.030501
6.44141 2.67611 3.18899 0.038234 -0.083096 -0.045300
6.81308 3.71706 5.39060 0.009772 -0.020097 0.048870
0.95067 4.83324 7.56060 -0.073772 -0.001823 -0.016949
3.10662 5.51459 8.55064 0.047717 0.006848 0.114624
4.37187 7.20463 3.16788 -0.021546 0.010269 -0.020316
6.72063 6.88056 2.57596 -0.043880 -0.013020 0.064654
6.04907 7.07644 4.92427 -0.007233 -0.011015 -0.072773
3.40832 6.48905 5.94479 -0.061732 0.066464 -0.032030
-----------------------------------------------------------------------------------
total drift: -0.026914 -0.020458 0.000795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3956161845 eV
energy without entropy= -90.4112444560 energy(sigma->0) = -90.40082561
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.233 2.977 0.005 4.215
3 1.237 2.975 0.005 4.217
4 1.247 2.942 0.011 4.200
5 0.671 0.967 0.320 1.959
6 0.670 0.961 0.312 1.943
7 0.677 0.963 0.297 1.937
8 0.686 0.976 0.202 1.865
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.210
User time (sec): 157.438
System time (sec): 0.772
Elapsed time (sec): 158.335
Maximum memory used (kb): 891356.
Average memory used (kb): N/A
Minor page faults: 166134
Major page faults: 0
Voluntary context switches: 3304