./iterations/neb0_image01_iter226_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 07:02:39
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 0.258 0.479- 6 1.64 5 1.64
2 0.556 0.477 0.349- 6 1.64 8 1.65
3 0.322 0.373 0.680- 5 1.64 7 1.65
4 0.270 0.636 0.626- 18 0.97 7 1.65
5 0.327 0.250 0.570- 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 1.48 16 1.49 17 1.50 2 1.65
9 0.330 0.122 0.644- 5 1.49
10 0.210 0.259 0.479- 5 1.49
11 0.665 0.250 0.328- 6 1.48
12 0.684 0.370 0.543- 6 1.49
13 0.107 0.494 0.750- 7 1.49
14 0.322 0.544 0.862- 7 1.49
15 0.405 0.680 0.310- 8 1.48
16 0.646 0.707 0.278- 8 1.49
17 0.553 0.685 0.502- 8 1.50
18 0.358 0.675 0.612- 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)
0.462990270 0.258316450 0.478643870
0.555911690 0.477374050 0.349499350
0.322323920 0.372523750 0.679733570
0.270061840 0.636339930 0.625611790
0.327059910 0.250303910 0.570098170
0.596389440 0.337753440 0.426106220
0.253923090 0.512397310 0.733637200
0.539868800 0.640922220 0.359359900
0.330404460 0.121515640 0.644482750
0.209520600 0.259426880 0.478935540
0.664724060 0.250412850 0.327538040
0.683542130 0.370136320 0.542669990
0.107242060 0.494008170 0.749911870
0.322444840 0.543693830 0.862038750
0.405489230 0.679615510 0.309563200
0.646385340 0.707227540 0.278295630
0.553313380 0.685406550 0.502434770
0.358490860 0.675143430 0.612497270
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)
0.46299027 0.25831645 0.47864387
0.55591169 0.47737405 0.34949935
0.32232392 0.37252375 0.67973357
0.27006184 0.63633993 0.62561179
0.32705991 0.25030391 0.57009817
0.59638944 0.33775344 0.42610622
0.25392309 0.51239731 0.73363720
0.53986880 0.64092222 0.35935990
0.33040446 0.12151564 0.64448275
0.20952060 0.25942688 0.47893554
0.66472406 0.25041285 0.32753804
0.68354213 0.37013632 0.54266999
0.10724206 0.49400817 0.74991187
0.32244484 0.54369383 0.86203875
0.40548923 0.67961551 0.30956320
0.64638534 0.70722754 0.27829563
0.55331338 0.68540655 0.50243477
0.35849086 0.67514343 0.61249727
position of ions in cartesian coordinates (Angst):
4.62990270 2.58316450 4.78643870
5.55911690 4.77374050 3.49499350
3.22323920 3.72523750 6.79733570
2.70061840 6.36339930 6.25611790
3.27059910 2.50303910 5.70098170
5.96389440 3.37753440 4.26106220
2.53923090 5.12397310 7.33637200
5.39868800 6.40922220 3.59359900
3.30404460 1.21515640 6.44482750
2.09520600 2.59426880 4.78935540
6.64724060 2.50412850 3.27538040
6.83542130 3.70136320 5.42669990
1.07242060 4.94008170 7.49911870
3.22444840 5.43693830 8.62038750
4.05489230 6.79615510 3.09563200
6.46385340 7.07227540 2.78295630
5.53313380 6.85406550 5.02434770
3.58490860 6.75143430 6.12497270
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4048 (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) : 0.3653021E+03 (-0.1429712E+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 = 832.96105191
-Hartree energ DENC = -2627.92264872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82669692
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00168597
eigenvalues EBANDS = -272.28954246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.30206162 eV
energy without entropy = 365.30037565 energy(sigma->0) = 365.30149963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3620972E+03 (-0.3490035E+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 = 832.96105191
-Hartree energ DENC = -2627.92264872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82669692
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00279261
eigenvalues EBANDS = -634.38783251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20487821 eV
energy without entropy = 3.20208560 energy(sigma->0) = 3.20394734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9871716E+02 (-0.9837340E+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 = 832.96105191
-Hartree energ DENC = -2627.92264872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82669692
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02108579
eigenvalues EBANDS = -733.12328482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51228092 eV
energy without entropy = -95.53336671 energy(sigma->0) = -95.51930952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4701723E+01 (-0.4689411E+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 = 832.96105191
-Hartree energ DENC = -2627.92264872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82669692
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03118011
eigenvalues EBANDS = -737.83510201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21400380 eV
energy without entropy = -100.24518391 energy(sigma->0) = -100.22439717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9298459E-01 (-0.9293501E-01)
number of electron 50.0000022 magnetization
augmentation part 2.6705930 magnetization
Broyden mixing:
rms(total) = 0.22186E+01 rms(broyden)= 0.22176E+01
rms(prec ) = 0.27287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2627.92264872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82669692
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03074508
eigenvalues EBANDS = -737.92765158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30698839 eV
energy without entropy = -100.33773347 energy(sigma->0) = -100.31723675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8615578E+01 (-0.3094656E+01)
number of electron 50.0000019 magnetization
augmentation part 2.1070511 magnetization
Broyden mixing:
rms(total) = 0.11658E+01 rms(broyden)= 0.11654E+01
rms(prec ) = 0.12979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2730.80570236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59259110
PAW double counting = 3101.41883250 -3039.82859838
entropy T*S EENTRO = 0.02347236
eigenvalues EBANDS = -631.68820884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69141054 eV
energy without entropy = -91.71488289 energy(sigma->0) = -91.69923465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8020184E+00 (-0.1827990E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0205828 magnetization
Broyden mixing:
rms(total) = 0.48377E+00 rms(broyden)= 0.48371E+00
rms(prec ) = 0.58896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1417 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2756.78241751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67331018
PAW double counting = 4717.94297384 -4656.45981646
entropy T*S EENTRO = 0.02140859
eigenvalues EBANDS = -606.88105385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88939212 eV
energy without entropy = -90.91080071 energy(sigma->0) = -90.89652832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3759418E+00 (-0.5530815E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0438101 magnetization
Broyden mixing:
rms(total) = 0.16730E+00 rms(broyden)= 0.16729E+00
rms(prec ) = 0.22664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2031 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2771.60513937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90957994
PAW double counting = 5430.64683105 -5369.16420384
entropy T*S EENTRO = 0.01965313
eigenvalues EBANDS = -592.91637437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51345034 eV
energy without entropy = -90.53310347 energy(sigma->0) = -90.52000139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8281358E-01 (-0.1325620E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0469446 magnetization
Broyden mixing:
rms(total) = 0.42225E-01 rms(broyden)= 0.42203E-01
rms(prec ) = 0.83331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.3964 1.1071 1.1071 1.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2787.43710904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93752002
PAW double counting = 5736.94101776 -5675.51398242
entropy T*S EENTRO = 0.01883475
eigenvalues EBANDS = -577.97312094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43063676 eV
energy without entropy = -90.44947151 energy(sigma->0) = -90.43691501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4567930E-02 (-0.4713047E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0358609 magnetization
Broyden mixing:
rms(total) = 0.32132E-01 rms(broyden)= 0.32118E-01
rms(prec ) = 0.53563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.2919 2.2919 0.9207 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2796.21003780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31321194
PAW double counting = 5774.67967252 -5713.26737097
entropy T*S EENTRO = 0.01829764
eigenvalues EBANDS = -569.55604526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42606883 eV
energy without entropy = -90.44436647 energy(sigma->0) = -90.43216804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4039075E-02 (-0.7478781E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0391059 magnetization
Broyden mixing:
rms(total) = 0.12313E-01 rms(broyden)= 0.12311E-01
rms(prec ) = 0.30634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.6701 1.9476 1.0088 1.2318 1.2280 1.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2796.82318233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24261874
PAW double counting = 5717.27424177 -5655.82696445
entropy T*S EENTRO = 0.01796699
eigenvalues EBANDS = -568.91099172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43010791 eV
energy without entropy = -90.44807489 energy(sigma->0) = -90.43609690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3515895E-02 (-0.6851421E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0433215 magnetization
Broyden mixing:
rms(total) = 0.13558E-01 rms(broyden)= 0.13549E-01
rms(prec ) = 0.23293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
2.6029 2.6029 0.9546 1.1211 1.1211 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2799.24361351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31758179
PAW double counting = 5718.79366835 -5657.33506965
entropy T*S EENTRO = 0.01756361
eigenvalues EBANDS = -566.57995751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43362380 eV
energy without entropy = -90.45118741 energy(sigma->0) = -90.43947834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2370446E-02 (-0.1728501E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0412250 magnetization
Broyden mixing:
rms(total) = 0.75095E-02 rms(broyden)= 0.75077E-02
rms(prec ) = 0.14523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
3.2547 2.5785 1.9325 0.9238 1.0847 1.0847 1.0974 1.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2800.17499661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31415845
PAW double counting = 5704.04329029 -5642.58415618
entropy T*S EENTRO = 0.01753007
eigenvalues EBANDS = -565.64802338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43599425 eV
energy without entropy = -90.45352432 energy(sigma->0) = -90.44183760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3134282E-02 (-0.1448032E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0398195 magnetization
Broyden mixing:
rms(total) = 0.68093E-02 rms(broyden)= 0.68061E-02
rms(prec ) = 0.10052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
4.3504 2.4177 2.4177 1.1464 1.1464 1.0651 0.8864 0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2801.58026757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34792920
PAW double counting = 5712.61044956 -5651.15151155
entropy T*S EENTRO = 0.01736103
eigenvalues EBANDS = -564.27929230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43912853 eV
energy without entropy = -90.45648956 energy(sigma->0) = -90.44491554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1708373E-02 (-0.3179882E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0388993 magnetization
Broyden mixing:
rms(total) = 0.55344E-02 rms(broyden)= 0.55335E-02
rms(prec ) = 0.78141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
4.9337 2.5455 2.4678 1.0658 1.0658 1.2538 1.0852 1.0852 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2802.10441570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36320416
PAW double counting = 5716.75929244 -5655.30279336
entropy T*S EENTRO = 0.01725180
eigenvalues EBANDS = -563.76957935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44083690 eV
energy without entropy = -90.45808871 energy(sigma->0) = -90.44658750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1378931E-02 (-0.1042695E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0411486 magnetization
Broyden mixing:
rms(total) = 0.36392E-02 rms(broyden)= 0.36332E-02
rms(prec ) = 0.51141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
5.9945 2.9004 2.5668 1.8139 1.0197 1.0197 1.1160 1.1160 0.9745 0.9745
0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2802.00668897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34738414
PAW double counting = 5710.40930464 -5648.94826985
entropy T*S EENTRO = 0.01722297
eigenvalues EBANDS = -563.85737188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44221583 eV
energy without entropy = -90.45943880 energy(sigma->0) = -90.44795682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8013144E-03 (-0.1356453E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0411524 magnetization
Broyden mixing:
rms(total) = 0.32823E-02 rms(broyden)= 0.32821E-02
rms(prec ) = 0.40963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8801
6.5070 3.0965 2.3451 2.3451 1.0362 1.0362 1.1388 1.1388 1.0083 1.0083
1.0174 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2802.05084488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34514679
PAW double counting = 5711.18096141 -5649.72049546
entropy T*S EENTRO = 0.01724166
eigenvalues EBANDS = -563.81122978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44301715 eV
energy without entropy = -90.46025881 energy(sigma->0) = -90.44876437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3312586E-03 (-0.1012347E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0410089 magnetization
Broyden mixing:
rms(total) = 0.15355E-02 rms(broyden)= 0.15346E-02
rms(prec ) = 0.19654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
6.9709 3.5913 2.5047 2.3497 1.7255 1.0605 1.0605 1.1307 1.1307 0.9893
0.9893 0.8815 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2802.00305183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34110439
PAW double counting = 5712.08440666 -5650.62327875
entropy T*S EENTRO = 0.01722721
eigenvalues EBANDS = -563.85595918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44334841 eV
energy without entropy = -90.46057561 energy(sigma->0) = -90.44909081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1532663E-03 (-0.7095300E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0402998 magnetization
Broyden mixing:
rms(total) = 0.93029E-03 rms(broyden)= 0.92884E-03
rms(prec ) = 0.11580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9284
7.2155 4.0058 2.6507 2.1767 1.8451 1.0479 1.0479 1.1129 1.1129 1.0842
1.0842 0.9809 0.8432 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2802.06808540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34586165
PAW double counting = 5715.53823721 -5654.07827015
entropy T*S EENTRO = 0.01721897
eigenvalues EBANDS = -563.79466705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44350167 eV
energy without entropy = -90.46072064 energy(sigma->0) = -90.44924133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3194833E-04 (-0.4624268E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0402948 magnetization
Broyden mixing:
rms(total) = 0.93555E-03 rms(broyden)= 0.93547E-03
rms(prec ) = 0.11373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9587
7.5369 4.1262 2.5071 2.3445 2.3445 1.0797 1.0797 1.1267 1.1267 1.2556
1.1204 1.1204 0.9298 0.8413 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2802.06242684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34564651
PAW double counting = 5715.15966822 -5653.69975329
entropy T*S EENTRO = 0.01722955
eigenvalues EBANDS = -563.80010086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44353362 eV
energy without entropy = -90.46076317 energy(sigma->0) = -90.44927680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3968403E-04 (-0.8208778E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0403396 magnetization
Broyden mixing:
rms(total) = 0.56277E-03 rms(broyden)= 0.56266E-03
rms(prec ) = 0.71513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
7.5775 4.2950 2.7744 2.7744 2.1143 1.0735 1.0735 1.4334 1.0525 1.0525
1.1070 1.1070 0.9217 0.8322 0.8322 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2802.04930539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34523172
PAW double counting = 5713.76529876 -5652.30537347
entropy T*S EENTRO = 0.01723658
eigenvalues EBANDS = -563.81286462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44357330 eV
energy without entropy = -90.46080988 energy(sigma->0) = -90.44931883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6078737E-05 (-0.5782311E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0403396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.96105191
-Hartree energ DENC = -2802.03791918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34455926
PAW double counting = 5713.42626192 -5651.96612907
entropy T*S EENTRO = 0.01722747
eigenvalues EBANDS = -563.82378289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44357938 eV
energy without entropy = -90.46080685 energy(sigma->0) = -90.44932187
--------------------------------------------------------------------------------------------------------
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 -79.7021 2 -79.7313 3 -79.6463 4 -79.6103 5 -93.1182
6 -93.1320 7 -92.9595 8 -92.9054 9 -39.6500 10 -39.6399
11 -39.6714 12 -39.6483 13 -39.6138 14 -39.5637 15 -39.8267
16 -39.8236 17 -39.9512 18 -43.8578
E-fermi : -5.8169 XC(G=0): -2.6600 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1918 2.00000
2 -24.0089 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.044 0.024 -0.001 -0.056 -0.030 0.002
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-0.019 0.024 0.017 -10.259 0.067 -0.022 12.673 -0.089
0.001 -0.001 -0.040 0.067 -10.346 0.053 -0.089 12.790
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0.024 -0.030 -0.022 12.673 -0.089 0.030 -15.576 0.120
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.001 0.054 -0.091 0.412 0.015 -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 -12.48541 852.86925 -7.42483 -39.44531 -79.10599 -600.76501
Hartree 715.31846 1309.56665 777.15012 -45.29619 -42.21621 -425.13393
E(xc) -204.06226 -203.56053 -204.33734 0.07511 -0.07903 -0.37044
Local -1276.28724 -2721.41399 -1363.15999 91.72995 116.65062 1010.36463
n-local 17.06501 16.50232 15.97580 0.34951 -0.63748 -0.22836
augment 6.82896 6.76774 8.13149 -0.51039 0.31072 0.63256
Kinetic 742.82504 728.65123 762.86730 -6.97699 5.02973 15.59864
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2643861 -3.0842754 -3.2643893 -0.0743136 -0.0476415 0.0980927
in kB -5.2301254 -4.9415561 -5.2301305 -0.1190636 -0.0763301 0.1571619
external PRESSURE = -5.1339373 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.162E+03 0.556E+02 0.271E+02 -.176E+03 -.633E+02 -.401E+00 0.143E+02 0.775E+01 -.178E-03 -.658E-03 0.211E-03
-.523E+02 -.343E+02 0.143E+03 0.476E+02 0.288E+02 -.160E+03 0.469E+01 0.542E+01 0.173E+02 0.541E-03 0.145E-03 -.840E-03
0.134E+02 0.601E+02 -.136E+03 -.112E+01 -.632E+02 0.148E+03 -.122E+02 0.299E+01 -.115E+02 0.457E-04 -.300E-03 0.456E-03
0.101E+03 -.163E+03 0.286E+02 -.135E+03 0.171E+03 -.444E+02 0.335E+02 -.856E+01 0.158E+02 -.141E-02 0.976E-03 0.390E-04
0.106E+03 0.135E+03 0.990E+00 -.109E+03 -.137E+03 -.130E+01 0.286E+01 0.237E+01 0.325E+00 -.458E-03 -.311E-03 0.491E-03
-.155E+03 0.662E+02 0.154E+02 0.159E+03 -.671E+02 -.147E+02 -.376E+01 0.997E+00 -.689E+00 0.362E-03 0.372E-03 -.299E-03
0.855E+02 -.320E+02 -.141E+03 -.869E+02 0.334E+02 0.144E+03 0.140E+01 -.150E+01 -.256E+01 -.162E-03 0.959E-03 -.493E-03
-.210E+02 -.144E+03 0.390E+02 0.204E+02 0.147E+03 -.391E+02 0.695E+00 -.305E+01 0.134E+00 0.149E-03 -.164E-03 -.270E-03
0.773E+01 0.445E+02 -.227E+02 -.766E+01 -.472E+02 0.243E+02 -.731E-01 0.275E+01 -.160E+01 -.718E-04 -.146E-03 0.973E-04
0.441E+02 0.133E+02 0.275E+02 -.466E+02 -.131E+02 -.294E+02 0.248E+01 -.192E+00 0.194E+01 -.111E-03 -.509E-04 0.488E-04
-.320E+02 0.305E+02 0.307E+02 0.335E+02 -.324E+02 -.329E+02 -.148E+01 0.189E+01 0.214E+01 0.915E-04 -.959E-04 -.135E-03
-.417E+02 -.674E+00 -.306E+02 0.435E+02 0.134E+01 0.330E+02 -.184E+01 -.669E+00 -.246E+01 0.128E-03 0.226E-04 0.130E-03
0.483E+02 0.121E+01 -.181E+02 -.514E+02 -.157E+01 0.184E+02 0.315E+01 0.382E+00 -.355E+00 -.897E-04 0.533E-04 0.177E-04
-.999E+01 -.131E+02 -.460E+02 0.114E+02 0.137E+02 0.487E+02 -.145E+01 -.655E+00 -.273E+01 0.158E-04 0.860E-04 0.940E-04
0.288E+02 -.238E+02 0.237E+02 -.317E+02 0.247E+02 -.248E+02 0.289E+01 -.816E+00 0.106E+01 -.561E-04 0.571E-04 -.772E-04
-.283E+02 -.267E+02 0.238E+02 0.305E+02 0.281E+02 -.254E+02 -.222E+01 -.138E+01 0.169E+01 0.610E-04 0.674E-04 -.107E-03
-.169E+02 -.285E+02 -.248E+02 0.172E+02 0.294E+02 0.275E+02 -.350E+00 -.894E+00 -.279E+01 0.223E-04 0.983E-04 0.116E-03
-.712E+02 -.569E+02 0.705E+01 0.784E+02 0.603E+02 -.830E+01 -.730E+01 -.342E+01 0.127E+01 -.873E-03 -.223E-03 0.168E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.994E+01 -.248E+02 -.284E-13 -.639E-13 0.888E-13 0.205E+02 0.992E+01 0.248E+02 -.199E-02 0.888E-03 -.351E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62990 2.58316 4.78644 0.020578 0.015301 -0.000320
5.55912 4.77374 3.49499 0.018250 -0.014288 0.013677
3.22324 3.72524 6.79734 0.009170 -0.055233 -0.037012
2.70062 6.36340 6.25612 0.096185 0.049355 -0.034808
3.27060 2.50304 5.70098 0.011650 0.036522 0.017518
5.96389 3.37753 4.26106 -0.006949 0.025957 -0.001367
2.53923 5.12397 7.33637 0.001277 -0.036036 0.033586
5.39869 6.40922 3.59360 0.076348 -0.007142 0.018897
3.30404 1.21516 6.44483 -0.009948 0.016022 -0.016228
2.09521 2.59427 4.78936 -0.009332 -0.015052 0.017875
6.64724 2.50413 3.27538 -0.013267 -0.011597 0.001662
6.83542 3.70136 5.42670 -0.003252 0.001467 0.008880
1.07242 4.94008 7.49912 0.029319 0.019450 -0.027590
3.22445 5.43694 8.62039 -0.004830 0.005397 0.010594
4.05489 6.79616 3.09563 -0.060927 0.033817 -0.039189
6.46385 7.07228 2.78296 -0.040399 -0.023319 0.046130
5.53313 6.85407 5.02435 -0.011820 -0.000831 -0.033124
3.58491 6.75143 6.12497 -0.102052 -0.039792 0.020818
-----------------------------------------------------------------------------------
total drift: 0.014240 -0.009477 0.004018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4435793830 eV
energy without entropy= -90.4608068513 energy(sigma->0) = -90.44932187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.212
3 1.236 2.974 0.005 4.214
4 1.246 2.943 0.010 4.199
5 0.670 0.956 0.308 1.933
6 0.670 0.957 0.308 1.936
7 0.675 0.961 0.300 1.935
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 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 141.217
User time (sec): 139.973
System time (sec): 1.244
Elapsed time (sec): 141.339
Maximum memory used (kb): 885280.
Average memory used (kb): N/A
Minor page faults: 169730
Major page faults: 0
Voluntary context switches: 2061