./iterations/neb0_image01_iter129_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 02:29:52
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 0.467 0.246 0.475- 5 1.64 6 1.64
2 0.554 0.476 0.362- 6 1.64 8 1.64
3 0.330 0.379 0.663- 5 1.64 7 1.64
4 0.268 0.644 0.624- 18 0.97 7 1.65
5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.261 0.514 0.727- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.260 0.468- 5 1.49
11 0.670 0.253 0.326- 6 1.48
12 0.683 0.360 0.549- 6 1.49
13 0.116 0.492 0.749- 7 1.48
14 0.335 0.542 0.853- 7 1.49
15 0.392 0.673 0.336- 8 1.49
16 0.625 0.705 0.274- 8 1.49
17 0.563 0.688 0.508- 8 1.50
18 0.351 0.692 0.613- 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)
0.467040610 0.246034910 0.474583820
0.554192100 0.475961030 0.362258070
0.329566030 0.379159150 0.662821570
0.267615120 0.643701960 0.624307070
0.328020540 0.250009070 0.561651970
0.598716180 0.333000360 0.429258310
0.261350820 0.514360660 0.726888400
0.532893700 0.638853380 0.369774410
0.321433300 0.125887000 0.643089740
0.212669560 0.259726690 0.468026270
0.669852680 0.253324080 0.326172120
0.683482720 0.359657660 0.548980680
0.116263090 0.491985520 0.748563010
0.335253640 0.541718820 0.853238500
0.392061860 0.673386040 0.335935060
0.625439040 0.705266020 0.273899690
0.562860260 0.688487540 0.508262270
0.351374830 0.691998070 0.613347030
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)
0.46704061 0.24603491 0.47458382
0.55419210 0.47596103 0.36225807
0.32956603 0.37915915 0.66282157
0.26761512 0.64370196 0.62430707
0.32802054 0.25000907 0.56165197
0.59871618 0.33300036 0.42925831
0.26135082 0.51436066 0.72688840
0.53289370 0.63885338 0.36977441
0.32143330 0.12588700 0.64308974
0.21266956 0.25972669 0.46802627
0.66985268 0.25332408 0.32617212
0.68348272 0.35965766 0.54898068
0.11626309 0.49198552 0.74856301
0.33525364 0.54171882 0.85323850
0.39206186 0.67338604 0.33593506
0.62543904 0.70526602 0.27389969
0.56286026 0.68848754 0.50826227
0.35137483 0.69199807 0.61334703
position of ions in cartesian coordinates (Angst):
4.67040610 2.46034910 4.74583820
5.54192100 4.75961030 3.62258070
3.29566030 3.79159150 6.62821570
2.67615120 6.43701960 6.24307070
3.28020540 2.50009070 5.61651970
5.98716180 3.33000360 4.29258310
2.61350820 5.14360660 7.26888400
5.32893700 6.38853380 3.69774410
3.21433300 1.25887000 6.43089740
2.12669560 2.59726690 4.68026270
6.69852680 2.53324080 3.26172120
6.83482720 3.59657660 5.48980680
1.16263090 4.91985520 7.48563010
3.35253640 5.41718820 8.53238500
3.92061860 6.73386040 3.35935060
6.25439040 7.05266020 2.73899690
5.62860260 6.88487540 5.08262270
3.51374830 6.91998070 6.13347030
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 4069 (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) : 0.3662405E+03 (-0.1429868E+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 = 860.48472007
-Hartree energ DENC = -2654.89528813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86869872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00378016
eigenvalues EBANDS = -271.93867360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.24049489 eV
energy without entropy = 366.24427505 energy(sigma->0) = 366.24175495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629102E+03 (-0.3497379E+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 = 860.48472007
-Hartree energ DENC = -2654.89528813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86869872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00311277
eigenvalues EBANDS = -634.85572125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.33034017 eV
energy without entropy = 3.32722740 energy(sigma->0) = 3.32930258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9903522E+02 (-0.9869227E+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 = 860.48472007
-Hartree energ DENC = -2654.89528813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86869872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02095340
eigenvalues EBANDS = -733.90877709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70487504 eV
energy without entropy = -95.72582844 energy(sigma->0) = -95.71185951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512072E+01 (-0.4501985E+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 = 860.48472007
-Hartree energ DENC = -2654.89528813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86869872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02787348
eigenvalues EBANDS = -738.42776936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21694723 eV
energy without entropy = -100.24482071 energy(sigma->0) = -100.22623839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8995537E-01 (-0.8990757E-01)
number of electron 49.9999915 magnetization
augmentation part 2.6726804 magnetization
Broyden mixing:
rms(total) = 0.22234E+01 rms(broyden)= 0.22224E+01
rms(prec ) = 0.27332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2654.89528813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86869872
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02741360
eigenvalues EBANDS = -738.51726485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30690260 eV
energy without entropy = -100.33431620 energy(sigma->0) = -100.31604046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8622748E+01 (-0.3110029E+01)
number of electron 49.9999929 magnetization
augmentation part 2.1089941 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2757.83481143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63462915
PAW double counting = 3107.37048824 -3045.78592811
entropy T*S EENTRO = 0.01966503
eigenvalues EBANDS = -632.20806923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68415508 eV
energy without entropy = -91.70382012 energy(sigma->0) = -91.69071009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8081514E+00 (-0.1826239E+00)
number of electron 49.9999930 magnetization
augmentation part 2.0228715 magnetization
Broyden mixing:
rms(total) = 0.48403E+00 rms(broyden)= 0.48396E+00
rms(prec ) = 0.58960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
1.1388 1.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2783.88218615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71859952
PAW double counting = 4731.26294744 -4669.78871719
entropy T*S EENTRO = 0.01794329
eigenvalues EBANDS = -607.32446182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87600364 eV
energy without entropy = -90.89394693 energy(sigma->0) = -90.88198474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3786233E+00 (-0.5581934E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0459596 magnetization
Broyden mixing:
rms(total) = 0.16693E+00 rms(broyden)= 0.16692E+00
rms(prec ) = 0.22663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2066 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2798.85230219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96220207
PAW double counting = 5451.87252080 -5390.40114853
entropy T*S EENTRO = 0.01723741
eigenvalues EBANDS = -593.21576116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49738034 eV
energy without entropy = -90.51461775 energy(sigma->0) = -90.50312614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8315563E-01 (-0.1355136E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0491185 magnetization
Broyden mixing:
rms(total) = 0.42554E-01 rms(broyden)= 0.42531E-01
rms(prec ) = 0.84064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.3739 1.1081 1.1081 1.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2814.76699554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99007187
PAW double counting = 5760.75375011 -5699.33866629
entropy T*S EENTRO = 0.01689030
eigenvalues EBANDS = -578.18914642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41422471 eV
energy without entropy = -90.43111501 energy(sigma->0) = -90.41985481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5013237E-02 (-0.4512125E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0382217 magnetization
Broyden mixing:
rms(total) = 0.31453E-01 rms(broyden)= 0.31440E-01
rms(prec ) = 0.53302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.2901 2.2901 0.9124 1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2823.42252865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35514242
PAW double counting = 5796.68228790 -5735.28140342
entropy T*S EENTRO = 0.01661802
eigenvalues EBANDS = -569.87919901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40921147 eV
energy without entropy = -90.42582949 energy(sigma->0) = -90.41475081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3925195E-02 (-0.6523523E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0404658 magnetization
Broyden mixing:
rms(total) = 0.13712E-01 rms(broyden)= 0.13711E-01
rms(prec ) = 0.31834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
2.6772 1.9469 1.0287 1.1768 1.2368 1.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2824.41243795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30648406
PAW double counting = 5744.47176703 -5683.03839296
entropy T*S EENTRO = 0.01644686
eigenvalues EBANDS = -568.87687498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41313667 eV
energy without entropy = -90.42958353 energy(sigma->0) = -90.41861895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3616758E-02 (-0.6992470E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0450503 magnetization
Broyden mixing:
rms(total) = 0.12973E-01 rms(broyden)= 0.12963E-01
rms(prec ) = 0.22875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
2.6472 2.5717 0.9514 1.1241 1.1241 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2826.76885300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37493334
PAW double counting = 5742.18144873 -5680.73473786
entropy T*S EENTRO = 0.01623815
eigenvalues EBANDS = -566.60565406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41675343 eV
energy without entropy = -90.43299158 energy(sigma->0) = -90.42216614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2590116E-02 (-0.1547939E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0435975 magnetization
Broyden mixing:
rms(total) = 0.73676E-02 rms(broyden)= 0.73663E-02
rms(prec ) = 0.14378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
3.3476 2.5298 2.0490 0.9294 1.0905 1.0905 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2827.66051344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36493688
PAW double counting = 5724.48029741 -5663.03212000
entropy T*S EENTRO = 0.01625034
eigenvalues EBANDS = -565.70806601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41934354 eV
energy without entropy = -90.43559388 energy(sigma->0) = -90.42476032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2956300E-02 (-0.1329846E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0422831 magnetization
Broyden mixing:
rms(total) = 0.58178E-02 rms(broyden)= 0.58145E-02
rms(prec ) = 0.91715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
4.3930 2.4838 2.3580 1.1427 1.1427 1.0639 0.8982 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.06483488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39854754
PAW double counting = 5733.75077812 -5672.30315278
entropy T*S EENTRO = 0.01617729
eigenvalues EBANDS = -564.33968641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42229984 eV
energy without entropy = -90.43847714 energy(sigma->0) = -90.42769227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1987906E-02 (-0.3689417E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0412016 magnetization
Broyden mixing:
rms(total) = 0.46227E-02 rms(broyden)= 0.46215E-02
rms(prec ) = 0.67623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7746
5.1387 2.6503 2.3716 1.4410 1.0751 1.0751 1.0725 1.0725 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.59049167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41284709
PAW double counting = 5738.55471007 -5677.11006423
entropy T*S EENTRO = 0.01611306
eigenvalues EBANDS = -563.82727333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42428775 eV
energy without entropy = -90.44040081 energy(sigma->0) = -90.42965877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1388589E-02 (-0.7896613E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0431652 magnetization
Broyden mixing:
rms(total) = 0.34920E-02 rms(broyden)= 0.34875E-02
rms(prec ) = 0.48561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
6.0005 3.0419 2.5913 1.8299 1.0227 1.0227 1.1426 1.1426 1.0983 0.9455
0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.52294862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39838412
PAW double counting = 5733.08301010 -5671.63376289
entropy T*S EENTRO = 0.01608534
eigenvalues EBANDS = -563.88631566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42567634 eV
energy without entropy = -90.44176168 energy(sigma->0) = -90.43103812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7508339E-03 (-0.1425335E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0431827 magnetization
Broyden mixing:
rms(total) = 0.23665E-02 rms(broyden)= 0.23662E-02
rms(prec ) = 0.29998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
6.5249 3.0877 2.4562 2.1933 1.0303 1.0303 1.1381 1.1381 1.0073 1.0073
0.8765 1.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.57700110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39732856
PAW double counting = 5734.79533472 -5673.34626469
entropy T*S EENTRO = 0.01610379
eigenvalues EBANDS = -563.83179972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42642717 eV
energy without entropy = -90.44253096 energy(sigma->0) = -90.43179510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2277585E-03 (-0.7243644E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0429971 magnetization
Broyden mixing:
rms(total) = 0.10921E-02 rms(broyden)= 0.10911E-02
rms(prec ) = 0.14523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
6.8827 3.4687 2.5101 2.5101 1.6982 1.0442 1.0442 1.1583 1.1583 1.0331
1.0331 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.53315904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39453074
PAW double counting = 5734.83799777 -5673.38863418
entropy T*S EENTRO = 0.01609814
eigenvalues EBANDS = -563.87335963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42665493 eV
energy without entropy = -90.44275307 energy(sigma->0) = -90.43202098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1813627E-03 (-0.4731538E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0424819 magnetization
Broyden mixing:
rms(total) = 0.69603E-03 rms(broyden)= 0.69513E-03
rms(prec ) = 0.89245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9364
7.2588 4.0755 2.6561 2.2538 1.7272 1.0287 1.0287 1.1113 1.1113 1.0915
1.0915 0.9801 0.8476 0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.56752765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39701732
PAW double counting = 5737.06865305 -5675.62006562
entropy T*S EENTRO = 0.01608915
eigenvalues EBANDS = -563.84087380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42683629 eV
energy without entropy = -90.44292544 energy(sigma->0) = -90.43219934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1920469E-04 (-0.3288311E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0424872 magnetization
Broyden mixing:
rms(total) = 0.66445E-03 rms(broyden)= 0.66438E-03
rms(prec ) = 0.82158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
7.4775 4.1347 2.5835 2.1851 2.1851 1.0649 1.0649 1.1986 1.1986 1.2080
1.2080 1.0235 0.9031 0.9031 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.56506344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39689233
PAW double counting = 5736.91524864 -5675.46667983
entropy T*S EENTRO = 0.01609405
eigenvalues EBANDS = -563.84321851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42685550 eV
energy without entropy = -90.44294955 energy(sigma->0) = -90.43222018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.4122682E-04 (-0.7229845E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0425464 magnetization
Broyden mixing:
rms(total) = 0.44017E-03 rms(broyden)= 0.44006E-03
rms(prec ) = 0.56303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
7.6745 4.5835 2.7485 2.7485 2.1703 1.5559 1.0329 1.0329 1.0936 1.0936
1.1030 1.1030 0.9237 0.9237 0.8714 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.55641895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39674079
PAW double counting = 5735.86647730 -5674.41796370
entropy T*S EENTRO = 0.01609831
eigenvalues EBANDS = -563.85170175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42689672 eV
energy without entropy = -90.44299504 energy(sigma->0) = -90.43226283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.9946605E-05 (-0.4461783E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0425464 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.48472007
-Hartree energ DENC = -2829.54608628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39615410
PAW double counting = 5735.48275295 -5674.03409273
entropy T*S EENTRO = 0.01609259
eigenvalues EBANDS = -563.86159857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42690667 eV
energy without entropy = -90.44299926 energy(sigma->0) = -90.43227087
--------------------------------------------------------------------------------------------------------
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 -79.6750 2 -79.7353 3 -79.6714 4 -79.6194 5 -93.1122
6 -93.1199 7 -92.9663 8 -92.8700 9 -39.6583 10 -39.6465
11 -39.6648 12 -39.6369 13 -39.6033 14 -39.5945 15 -39.7783
16 -39.7929 17 -39.9048 18 -43.8924
E-fermi : -5.7964 XC(G=0): -2.6533 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0113 2.00000
3 -23.6812 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.758 20.563 0.055 0.026 -0.005 -0.069 -0.033 0.006
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0.004 -0.005 -0.037 0.062 -10.343 0.049 -0.083 12.786
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.051 -0.085 0.414 0.014 -0.024 0.078
------------------------ 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 5.57112 949.40891 -94.49733 -59.64975 -41.98684 -590.77484
Hartree 734.49330 1379.59033 715.47108 -58.55652 -20.14602 -425.05669
E(xc) -204.14638 -203.52443 -204.45804 0.06351 -0.03544 -0.33011
Local -1315.25698 -2883.51420 -1217.14071 125.53689 59.00176 1002.21356
n-local 17.14148 16.43217 16.00863 0.38356 -0.65562 -0.22431
augment 6.93487 6.57063 8.26531 -0.56609 0.25680 0.53824
Kinetic 744.80283 724.47825 765.86451 -7.13734 3.54226 13.42163
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9267074 -3.0252952 -2.9534892 0.0742564 -0.0231067 -0.2125176
in kB -4.6891042 -4.8470594 -4.7320134 0.1189719 -0.0370210 -0.3404910
external PRESSURE = -4.7560590 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.180E+03 0.595E+02 0.325E+02 -.197E+03 -.678E+02 -.160E+01 0.177E+02 0.826E+01 -.237E-03 -.447E-03 0.245E-03
-.581E+02 -.410E+02 0.137E+03 0.537E+02 0.365E+02 -.152E+03 0.440E+01 0.455E+01 0.151E+02 0.551E-03 0.319E-03 -.571E-03
0.134E+02 0.490E+02 -.125E+03 0.948E-01 -.499E+02 0.133E+03 -.135E+02 0.903E+00 -.787E+01 -.539E-03 -.290E-03 0.182E-03
0.109E+03 -.159E+03 0.214E+02 -.143E+03 0.165E+03 -.370E+02 0.339E+02 -.567E+01 0.156E+02 -.108E-02 0.768E-03 0.333E-03
0.115E+03 0.133E+03 -.587E+00 -.117E+03 -.135E+03 0.353E+00 0.275E+01 0.220E+01 0.272E+00 -.707E-03 -.789E-03 0.919E-04
-.161E+03 0.643E+02 0.178E+02 0.164E+03 -.653E+02 -.171E+02 -.355E+01 0.106E+01 -.711E+00 0.576E-03 0.158E-03 -.134E-03
0.791E+02 -.260E+02 -.146E+03 -.808E+02 0.273E+02 0.149E+03 0.162E+01 -.127E+01 -.283E+01 -.549E-03 0.131E-02 -.695E-04
-.194E+02 -.144E+03 0.425E+02 0.188E+02 0.147E+03 -.426E+02 0.561E+00 -.335E+01 0.129E+00 0.238E-04 0.241E-03 -.147E-03
0.111E+02 0.431E+02 -.248E+02 -.112E+02 -.458E+02 0.265E+02 0.143E+00 0.266E+01 -.175E+01 -.918E-04 -.112E-03 0.403E-04
0.441E+02 0.127E+02 0.283E+02 -.466E+02 -.125E+02 -.303E+02 0.245E+01 -.202E+00 0.200E+01 -.687E-04 -.674E-04 0.709E-04
-.331E+02 0.282E+02 0.323E+02 0.346E+02 -.299E+02 -.345E+02 -.153E+01 0.173E+01 0.224E+01 0.709E-04 -.673E-04 -.659E-04
-.418E+02 0.785E+00 -.315E+02 0.436E+02 -.228E+00 0.340E+02 -.179E+01 -.551E+00 -.253E+01 0.106E-03 0.232E-05 0.718E-04
0.480E+02 0.286E+01 -.202E+02 -.512E+02 -.334E+01 0.207E+02 0.314E+01 0.459E+00 -.468E+00 -.274E-04 0.594E-04 0.128E-04
-.121E+02 -.115E+02 -.465E+02 0.136E+02 0.121E+02 0.492E+02 -.156E+01 -.567E+00 -.268E+01 -.289E-04 0.841E-04 0.691E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.241E+02 -.236E+02 0.299E+01 -.725E+00 0.713E+00 0.116E-04 0.628E-04 -.282E-04
-.253E+02 -.269E+02 0.277E+02 0.272E+02 0.283E+02 -.297E+02 -.195E+01 -.140E+01 0.202E+01 -.138E-04 0.482E-04 -.312E-04
-.203E+02 -.288E+02 -.246E+02 0.210E+02 0.298E+02 0.274E+02 -.674E+00 -.997E+00 -.273E+01 0.421E-05 0.861E-04 0.261E-04
-.664E+02 -.649E+02 0.460E+01 0.733E+02 0.691E+02 -.566E+01 -.695E+01 -.425E+01 0.109E+01 -.686E-03 -.235E-03 0.134E-03
-----------------------------------------------------------------------------------------------
-.189E+02 -.122E+02 -.258E+02 0.114E-12 -.711E-13 0.533E-14 0.189E+02 0.122E+02 0.258E+02 -.268E-02 0.113E-02 0.229E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67041 2.46035 4.74584 0.006297 -0.008366 -0.022916
5.54192 4.75961 3.62258 -0.003116 -0.007933 -0.032157
3.29566 3.79159 6.62822 0.017088 -0.015546 0.000633
2.67615 6.43702 6.24307 0.085681 0.064736 -0.005831
3.28021 2.50009 5.61652 -0.028712 0.028746 0.037293
5.98716 3.33000 4.29258 -0.012515 0.016099 0.003965
2.61351 5.14361 7.26888 -0.034963 0.024373 0.027203
5.32894 6.38853 3.69774 0.037874 0.000803 -0.007793
3.21433 1.25887 6.43090 0.011232 -0.024517 0.002076
2.12670 2.59727 4.68026 -0.010567 0.005094 -0.014419
6.69853 2.53324 3.26172 0.004091 0.012386 0.003504
6.83483 3.59658 5.48981 0.010299 0.005902 -0.009121
1.16263 4.91986 7.48563 -0.025225 -0.022267 0.011757
3.35254 5.41719 8.53239 0.005500 0.014213 -0.003945
3.92062 6.73386 3.35935 -0.007010 -0.025876 -0.014236
6.25439 7.05266 2.73900 0.027700 0.010884 -0.002154
5.62860 6.88488 5.08262 -0.024302 -0.000481 -0.001779
3.51375 6.91998 6.13347 -0.059351 -0.078252 0.027920
-----------------------------------------------------------------------------------
total drift: 0.005864 0.006658 0.001445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4269066702 eV
energy without entropy= -90.4429992562 energy(sigma->0) = -90.43227087
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.232 2.978 0.005 4.215
3 1.235 2.978 0.004 4.217
4 1.245 2.944 0.010 4.200
5 0.671 0.958 0.308 1.938
6 0.671 0.957 0.308 1.936
7 0.674 0.962 0.302 1.938
8 0.686 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.435
User time (sec): 159.183
System time (sec): 1.252
Elapsed time (sec): 160.753
Maximum memory used (kb): 895632.
Average memory used (kb): N/A
Minor page faults: 122296
Major page faults: 0
Voluntary context switches: 4718