iterations/neb0_image06_iter163_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 04:05:34
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 0.472 0.229 0.485- 5 1.64 6 1.66
2 0.568 0.472 0.444- 8 1.61 6 1.62
3 0.305 0.355 0.661- 5 1.64 7 1.64
4 0.332 0.574 0.509- 7 1.66 8 1.71
5 0.331 0.223 0.568- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.609 0.316 0.452- 11 1.50 12 1.50 2 1.62 1 1.66
7 0.284 0.518 0.658- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.486 0.612 0.445- 16 1.49 17 1.50 2 1.61 4 1.71
9 0.337 0.106 0.660- 5 1.49
10 0.225 0.208 0.465- 5 1.49
11 0.663 0.281 0.316- 6 1.50
12 0.708 0.298 0.564- 6 1.50
13 0.142 0.540 0.699- 7 1.50
14 0.373 0.584 0.756- 7 1.49
15 0.394 0.818 0.512- 18 0.77
16 0.471 0.658 0.304- 8 1.49
17 0.579 0.702 0.521- 8 1.50
18 0.329 0.778 0.510- 15 0.77
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)
0.472339770 0.229168100 0.485067050
0.568036480 0.472454800 0.443727640
0.305185670 0.354896720 0.661432160
0.332144270 0.574109250 0.509006650
0.331463930 0.222920000 0.568132070
0.609201610 0.316099100 0.451819920
0.283658050 0.517585760 0.657910920
0.486232220 0.611652600 0.445156200
0.337117490 0.106237490 0.660278140
0.225113830 0.208361200 0.465395370
0.663252770 0.280750880 0.316393380
0.708048520 0.297808960 0.563695150
0.141546120 0.540253420 0.698808340
0.373449200 0.584353340 0.756244210
0.394082050 0.818116370 0.512482020
0.471100710 0.657596230 0.304346850
0.579372470 0.701935730 0.520734550
0.328740780 0.778217870 0.510427410
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)
0.47233977 0.22916810 0.48506705
0.56803648 0.47245480 0.44372764
0.30518567 0.35489672 0.66143216
0.33214427 0.57410925 0.50900665
0.33146393 0.22292000 0.56813207
0.60920161 0.31609910 0.45181992
0.28365805 0.51758576 0.65791092
0.48623222 0.61165260 0.44515620
0.33711749 0.10623749 0.66027814
0.22511383 0.20836120 0.46539537
0.66325277 0.28075088 0.31639338
0.70804852 0.29780896 0.56369515
0.14154612 0.54025342 0.69880834
0.37344920 0.58435334 0.75624421
0.39408205 0.81811637 0.51248202
0.47110071 0.65759623 0.30434685
0.57937247 0.70193573 0.52073455
0.32874078 0.77821787 0.51042741
position of ions in cartesian coordinates (Angst):
4.72339770 2.29168100 4.85067050
5.68036480 4.72454800 4.43727640
3.05185670 3.54896720 6.61432160
3.32144270 5.74109250 5.09006650
3.31463930 2.22920000 5.68132070
6.09201610 3.16099100 4.51819920
2.83658050 5.17585760 6.57910920
4.86232220 6.11652600 4.45156200
3.37117490 1.06237490 6.60278140
2.25113830 2.08361200 4.65395370
6.63252770 2.80750880 3.16393380
7.08048520 2.97808960 5.63695150
1.41546120 5.40253420 6.98808340
3.73449200 5.84353340 7.56244210
3.94082050 8.18116370 5.12482020
4.71100710 6.57596230 3.04346850
5.79372470 7.01935730 5.20734550
3.28740780 7.78217870 5.10427410
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4061 (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 : 640
total energy-change (2. order) : 0.3711631E+03 (-0.1434387E+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 = 1143.90354575
-Hartree energ DENC = -2935.06564103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42275763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02037513
eigenvalues EBANDS = -270.80202678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.16307843 eV
energy without entropy = 371.18345356 energy(sigma->0) = 371.16987014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676378E+03 (-0.3559330E+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 = 1143.90354575
-Hartree energ DENC = -2935.06564103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42275763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00477001
eigenvalues EBANDS = -638.46501684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.52523351 eV
energy without entropy = 3.52046350 energy(sigma->0) = 3.52364350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9958289E+02 (-0.9925505E+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 = 1143.90354575
-Hartree energ DENC = -2935.06564103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42275763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01607758
eigenvalues EBANDS = -738.05921154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05765361 eV
energy without entropy = -96.07373119 energy(sigma->0) = -96.06301281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4452376E+01 (-0.4440221E+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 = 1143.90354575
-Hartree energ DENC = -2935.06564103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42275763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02234362
eigenvalues EBANDS = -742.51785327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51002930 eV
energy without entropy = -100.53237292 energy(sigma->0) = -100.51747717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8718146E-01 (-0.8713435E-01)
number of electron 49.9999938 magnetization
augmentation part 2.6999099 magnetization
Broyden mixing:
rms(total) = 0.22619E+01 rms(broyden)= 0.22610E+01
rms(prec ) = 0.27634E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -2935.06564103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42275763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02201988
eigenvalues EBANDS = -742.60471098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59721076 eV
energy without entropy = -100.61923064 energy(sigma->0) = -100.60455072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8594415E+01 (-0.3084706E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1345601 magnetization
Broyden mixing:
rms(total) = 0.11853E+01 rms(broyden)= 0.11849E+01
rms(prec ) = 0.13155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3037.15077320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14832394
PAW double counting = 3144.72300888 -3083.10320431
entropy T*S EENTRO = 0.02151081
eigenvalues EBANDS = -637.18035895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00279591 eV
energy without entropy = -92.02430671 energy(sigma->0) = -92.00996617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8206943E+00 (-0.1726985E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0437527 magnetization
Broyden mixing:
rms(total) = 0.48052E+00 rms(broyden)= 0.48045E+00
rms(prec ) = 0.58554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1205 1.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3064.03500154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26657705
PAW double counting = 4848.53985188 -4787.04655397
entropy T*S EENTRO = 0.01854913
eigenvalues EBANDS = -611.46422109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18210160 eV
energy without entropy = -91.20065073 energy(sigma->0) = -91.18828464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3747418E+00 (-0.5263418E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0644014 magnetization
Broyden mixing:
rms(total) = 0.17077E+00 rms(broyden)= 0.17075E+00
rms(prec ) = 0.23215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1902 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3079.47852816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49376422
PAW double counting = 5573.57913743 -5512.08802383
entropy T*S EENTRO = 0.01612655
eigenvalues EBANDS = -596.86853296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80735981 eV
energy without entropy = -90.82348636 energy(sigma->0) = -90.81273532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9237114E-01 (-0.1340990E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0659628 magnetization
Broyden mixing:
rms(total) = 0.42458E-01 rms(broyden)= 0.42435E-01
rms(prec ) = 0.87270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.3714 1.0893 1.0893 1.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3096.04528942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51952959
PAW double counting = 5880.09247374 -5818.65616025
entropy T*S EENTRO = 0.01535674
eigenvalues EBANDS = -581.17959601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71498867 eV
energy without entropy = -90.73034541 energy(sigma->0) = -90.72010758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1012355E-01 (-0.3396763E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0578885 magnetization
Broyden mixing:
rms(total) = 0.27775E-01 rms(broyden)= 0.27765E-01
rms(prec ) = 0.54382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.5110 2.5110 0.9503 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3104.84757307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86069722
PAW double counting = 5891.06459304 -5829.63895420
entropy T*S EENTRO = 0.01560686
eigenvalues EBANDS = -572.69793192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70486512 eV
energy without entropy = -90.72047198 energy(sigma->0) = -90.71006741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3838651E-02 (-0.8976501E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0627744 magnetization
Broyden mixing:
rms(total) = 0.14204E-01 rms(broyden)= 0.14197E-01
rms(prec ) = 0.30218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
2.6487 2.1539 1.3815 0.9807 1.1691 1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3107.94554101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84582486
PAW double counting = 5813.64739354 -5752.18135165
entropy T*S EENTRO = 0.01571479
eigenvalues EBANDS = -569.62944124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70870377 eV
energy without entropy = -90.72441856 energy(sigma->0) = -90.71394203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2688018E-02 (-0.1885949E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0611488 magnetization
Broyden mixing:
rms(total) = 0.82267E-02 rms(broyden)= 0.82255E-02
rms(prec ) = 0.19650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
3.5360 2.4611 2.0989 1.1307 1.1307 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3110.37976151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93100261
PAW double counting = 5832.87544201 -5771.41036792
entropy T*S EENTRO = 0.01548917
eigenvalues EBANDS = -567.28189308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71139179 eV
energy without entropy = -90.72688096 energy(sigma->0) = -90.71655484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4210289E-02 (-0.2008750E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0619420 magnetization
Broyden mixing:
rms(total) = 0.69647E-02 rms(broyden)= 0.69625E-02
rms(prec ) = 0.11686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
3.5594 2.4899 2.1105 0.9266 1.1073 1.1073 1.1379 1.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3112.22885362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93728863
PAW double counting = 5823.72085338 -5762.24537377
entropy T*S EENTRO = 0.01537395
eigenvalues EBANDS = -565.45358759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71560208 eV
energy without entropy = -90.73097603 energy(sigma->0) = -90.72072673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3346180E-02 (-0.1486170E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0610644 magnetization
Broyden mixing:
rms(total) = 0.52053E-02 rms(broyden)= 0.52016E-02
rms(prec ) = 0.82669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8400
5.1387 2.6642 2.1930 1.3401 1.1325 1.1325 0.9245 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3112.81370955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94362717
PAW double counting = 5828.04948256 -5766.57801372
entropy T*S EENTRO = 0.01568833
eigenvalues EBANDS = -564.87472000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71894826 eV
energy without entropy = -90.73463659 energy(sigma->0) = -90.72417770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1673482E-02 (-0.4245495E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0605588 magnetization
Broyden mixing:
rms(total) = 0.47952E-02 rms(broyden)= 0.47945E-02
rms(prec ) = 0.66816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
5.7402 2.7365 2.3767 1.7455 1.1110 1.1110 0.9754 0.9754 0.9635 0.9635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3113.15939101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94802194
PAW double counting = 5831.68219672 -5770.21183619
entropy T*S EENTRO = 0.01562736
eigenvalues EBANDS = -564.53393750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72062174 eV
energy without entropy = -90.73624909 energy(sigma->0) = -90.72583086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 746
total energy-change (2. order) :-0.1337655E-02 (-0.4296001E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0605084 magnetization
Broyden mixing:
rms(total) = 0.20500E-02 rms(broyden)= 0.20473E-02
rms(prec ) = 0.30849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
6.7556 3.0723 2.5380 2.0251 1.1577 1.1577 1.0416 1.0416 0.9116 0.9953
0.9953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3113.24806918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94705762
PAW double counting = 5832.14458945 -5770.67438764
entropy T*S EENTRO = 0.01550475
eigenvalues EBANDS = -564.44535133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72195939 eV
energy without entropy = -90.73746414 energy(sigma->0) = -90.72712764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.8094834E-03 (-0.1852397E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0612473 magnetization
Broyden mixing:
rms(total) = 0.19302E-02 rms(broyden)= 0.19290E-02
rms(prec ) = 0.25057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
7.0709 3.4877 2.5666 2.1214 1.4766 1.1462 1.1462 0.9150 1.0074 1.0074
0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3113.09263876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93734424
PAW double counting = 5829.45824412 -5767.98629512
entropy T*S EENTRO = 0.01548917
eigenvalues EBANDS = -564.59360946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72276888 eV
energy without entropy = -90.73825805 energy(sigma->0) = -90.72793193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.2837394E-03 (-0.2250091E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0612335 magnetization
Broyden mixing:
rms(total) = 0.13706E-02 rms(broyden)= 0.13705E-02
rms(prec ) = 0.17415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0492
7.4570 4.0980 2.6754 2.3654 1.8385 1.0120 1.0120 1.1337 1.1337 1.0291
1.0291 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3113.09118936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93710965
PAW double counting = 5829.19005652 -5767.71802818
entropy T*S EENTRO = 0.01550850
eigenvalues EBANDS = -564.59520670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72305262 eV
energy without entropy = -90.73856112 energy(sigma->0) = -90.72822212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1404550E-03 (-0.5242414E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0610031 magnetization
Broyden mixing:
rms(total) = 0.52975E-03 rms(broyden)= 0.52832E-03
rms(prec ) = 0.69940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.4510 4.1018 2.6344 2.3860 1.8292 1.0101 1.0101 1.1265 1.1265 0.9318
0.9318 1.0226 1.0226 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3113.08258945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93722578
PAW double counting = 5829.87994850 -5768.40811990
entropy T*S EENTRO = 0.01554853
eigenvalues EBANDS = -564.60390348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72319307 eV
energy without entropy = -90.73874160 energy(sigma->0) = -90.72837591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1982839E-04 (-0.6106677E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0610643 magnetization
Broyden mixing:
rms(total) = 0.44497E-03 rms(broyden)= 0.44486E-03
rms(prec ) = 0.58290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
7.7470 4.5448 2.6617 2.6617 1.9142 1.0450 1.0450 1.4019 1.0827 1.0827
1.1118 1.1118 0.9365 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3113.06912484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93648153
PAW double counting = 5829.70662132 -5768.23465545
entropy T*S EENTRO = 0.01553313
eigenvalues EBANDS = -564.61676554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72321290 eV
energy without entropy = -90.73874603 energy(sigma->0) = -90.72839061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3348028E-04 (-0.6649506E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0610690 magnetization
Broyden mixing:
rms(total) = 0.25882E-03 rms(broyden)= 0.25860E-03
rms(prec ) = 0.33470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.8166 4.6393 2.7220 2.7220 1.9240 1.6676 1.0198 1.0198 1.1342 1.1342
0.9112 0.8892 0.9333 0.9333 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3113.07482760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93690466
PAW double counting = 5829.85058454 -5768.37871849
entropy T*S EENTRO = 0.01551981
eigenvalues EBANDS = -564.61140624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72324638 eV
energy without entropy = -90.73876619 energy(sigma->0) = -90.72841965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4442892E-05 (-0.1217923E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0610690 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.90354575
-Hartree energ DENC = -3113.08355339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93735584
PAW double counting = 5830.06545140 -5768.59369268
entropy T*S EENTRO = 0.01552585
eigenvalues EBANDS = -564.60303480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72325082 eV
energy without entropy = -90.73877668 energy(sigma->0) = -90.72842611
--------------------------------------------------------------------------------------------------------
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 -79.5845 2 -79.6593 3 -79.7007 4 -79.5745 5 -93.0223
6 -93.1428 7 -93.1962 8 -93.2653 9 -39.5331 10 -39.5497
11 -39.6478 12 -39.6353 13 -39.8504 14 -39.6074 15 -40.6101
16 -39.7523 17 -39.6963 18 -40.7758
E-fermi : -5.6653 XC(G=0): -2.5676 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2885 2.00000
2 -23.8221 2.00000
3 -23.6136 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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-16.741 20.541 0.046 0.032 -0.004 -0.058 -0.040 0.005
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-0.025 0.032 0.009 -10.226 0.057 -0.012 12.628 -0.076
0.003 -0.004 -0.041 0.057 -10.330 0.054 -0.076 12.767
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total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.129 0.087 -0.019 0.052 0.035 -0.007
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0.129 0.119 2.268 -0.028 0.084 0.278 -0.014 0.057
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-0.007 -0.003 0.057 -0.077 0.421 0.016 -0.021 0.080
------------------------ 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 316.48699 1275.34650 -447.93208 -90.79314 -81.81928 -657.32897
Hartree 975.17411 1712.40127 425.51059 -61.48314 -61.61274 -433.86013
E(xc) -204.34889 -203.87781 -205.01877 -0.04385 -0.00967 -0.52541
Local -1864.41875 -3546.07667 -572.04186 151.21722 142.81802 1072.76763
n-local 14.38646 13.81646 15.36759 0.22769 -0.18752 -0.21137
augment 7.38352 7.10837 8.05630 0.00943 0.04020 0.68349
Kinetic 742.27214 735.62808 763.85098 -1.65197 1.32098 19.82645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5313662 1.8792699 -4.6741856 -2.5177585 0.5499919 1.3516980
in kB -8.8622295 3.0109237 -7.4888743 -4.0338955 0.8811846 2.1656600
external PRESSURE = -4.4467267 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.191E+03 0.744E+02 0.452E+02 -.206E+03 -.846E+02 -.679E+00 0.149E+02 0.101E+02 0.475E-04 -.766E-03 -.254E-03
-.169E+03 -.590E+02 0.802E+02 0.178E+03 0.624E+02 -.822E+02 -.807E+01 -.359E+01 0.200E+01 -.204E-03 0.236E-03 -.397E-04
0.980E+02 0.684E+02 -.189E+03 -.992E+02 -.744E+02 0.208E+03 0.116E+01 0.606E+01 -.189E+02 -.938E-04 0.225E-03 0.234E-03
0.146E+03 -.119E+03 0.800E+02 -.162E+03 0.122E+03 -.972E+02 0.167E+02 -.313E+01 0.171E+02 0.435E-03 0.310E-03 0.363E-03
0.106E+03 0.150E+03 -.121E+02 -.108E+03 -.153E+03 0.117E+02 0.206E+01 0.249E+01 0.446E+00 0.492E-03 -.673E-04 -.164E-03
-.177E+03 0.862E+02 0.445E+02 0.179E+03 -.858E+02 -.450E+02 -.251E+01 -.775E+00 0.485E+00 -.517E-03 -.387E-03 0.716E-04
0.102E+03 -.951E+02 -.138E+03 -.101E+03 0.964E+02 0.142E+03 -.263E+00 -.137E+01 -.338E+01 -.730E-04 -.118E-03 0.645E-03
-.530E+02 -.163E+03 0.715E+02 0.577E+02 0.164E+03 -.741E+02 -.536E+01 -.930E+00 0.276E+01 0.351E-03 0.285E-03 -.116E-03
0.754E+01 0.416E+02 -.306E+02 -.744E+01 -.441E+02 0.326E+02 -.131E+00 0.249E+01 -.197E+01 0.105E-04 -.100E-03 0.279E-04
0.425E+02 0.203E+02 0.303E+02 -.449E+02 -.206E+02 -.325E+02 0.224E+01 0.327E+00 0.223E+01 0.162E-05 -.401E-04 -.247E-04
-.295E+02 0.178E+02 0.437E+02 0.305E+02 -.187E+02 -.462E+02 -.111E+01 0.672E+00 0.284E+01 0.208E-04 -.608E-04 -.797E-04
-.436E+02 0.132E+02 -.281E+02 0.455E+02 -.136E+02 0.302E+02 -.202E+01 0.357E+00 -.231E+01 0.148E-04 -.213E-04 0.600E-04
0.468E+02 -.150E+02 -.231E+02 -.497E+02 0.156E+02 0.236E+02 0.297E+01 -.418E+00 -.961E+00 -.955E-05 0.149E-04 0.109E-03
-.146E+02 -.266E+02 -.475E+02 0.165E+02 0.279E+02 0.497E+02 -.189E+01 -.143E+01 -.207E+01 -.764E-05 0.545E-04 0.597E-04
-.128E+02 -.357E+02 -.143E+01 0.165E+02 0.387E+02 0.165E+01 -.408E+01 -.265E+01 -.215E+00 0.312E-04 0.662E-04 0.226E-04
-.132E+01 -.255E+02 0.498E+02 0.805E+00 0.266E+02 -.527E+02 0.265E+00 -.953E+00 0.304E+01 0.377E-04 0.850E-04 -.534E-04
-.356E+02 -.372E+02 -.156E+02 0.372E+02 0.391E+02 0.172E+02 -.203E+01 -.180E+01 -.151E+01 -.580E-04 0.644E-04 -.478E-05
0.299E+02 -.253E+02 0.156E+01 -.338E+02 0.234E+02 -.168E+01 0.429E+01 0.252E+01 0.731E-01 0.385E-04 0.101E-03 0.389E-04
-----------------------------------------------------------------------------------------------
-.154E+01 -.128E+02 -.976E+01 0.426E-13 -.533E-13 0.289E-13 0.154E+01 0.128E+02 0.976E+01 0.517E-03 -.118E-03 0.896E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72340 2.29168 4.85067 0.619935 0.064020 -0.150808
5.68036 4.72455 4.43728 0.464911 -0.208411 -0.070609
3.05186 3.54897 6.61432 0.021528 0.026297 0.112599
3.32144 5.74109 5.09007 0.520240 -0.046634 -0.028918
3.31464 2.22920 5.68132 -0.027182 -0.388883 -0.050061
6.09202 3.16099 4.51820 -0.239349 -0.357655 0.048264
2.83658 5.17586 6.57911 0.427640 0.028994 -0.046375
4.86232 6.11653 4.45156 -0.684380 -0.113843 0.204574
3.37117 1.06237 6.60278 -0.035662 0.013584 -0.009393
2.25114 2.08361 4.65395 -0.135661 0.028822 0.042866
6.63253 2.80751 3.16393 -0.070025 -0.197903 0.297919
7.08049 2.97809 5.63695 -0.118556 -0.043303 -0.253219
1.41546 5.40253 6.98808 0.082652 0.188504 -0.461055
3.73449 5.84353 7.56244 0.011075 -0.101275 0.138735
3.94082 8.18116 5.12482 -0.439532 0.348111 0.010734
4.71101 6.57596 3.04347 -0.248763 0.091353 0.153523
5.79372 7.01936 5.20735 -0.479466 0.010254 0.110682
3.28741 7.78218 5.10427 0.330595 0.657968 -0.049458
-----------------------------------------------------------------------------------
total drift: -0.002360 -0.019914 -0.001304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7232508222 eV
energy without entropy= -90.7387766761 energy(sigma->0) = -90.72842611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.214
2 1.232 3.008 0.004 4.244
3 1.237 2.976 0.005 4.218
4 1.241 2.938 0.006 4.185
5 0.672 0.961 0.313 1.947
6 0.670 0.951 0.310 1.930
7 0.672 0.951 0.297 1.920
8 0.672 0.934 0.294 1.900
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.15 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.353
User time (sec): 159.401
System time (sec): 0.952
Elapsed time (sec): 160.521
Maximum memory used (kb): 893448.
Average memory used (kb): N/A
Minor page faults: 162812
Major page faults: 0
Voluntary context switches: 3861