./iterations/neb0_image05_iter75_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 2024.09.29 23:58:36
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 0.469 0.223 0.486- 5 1.63 6 1.66
2 0.528 0.477 0.417- 6 1.62 8 1.69
3 0.329 0.358 0.674- 7 1.63 5 1.66
4 0.346 0.599 0.549- 18 1.02 7 1.68 8 2.03
5 0.332 0.226 0.574- 9 1.48 10 1.48 1 1.63 3 1.66
6 0.589 0.329 0.443- 12 1.49 11 1.49 2 1.62 1 1.66
7 0.289 0.517 0.684- 13 1.49 14 1.49 3 1.63 4 1.68
8 0.504 0.644 0.429- 16 1.49 17 1.50 15 1.65 2 1.69 4 2.03
9 0.328 0.107 0.663- 5 1.48
10 0.216 0.233 0.483- 5 1.48
11 0.653 0.277 0.319- 6 1.49
12 0.687 0.339 0.556- 6 1.49
13 0.142 0.540 0.678- 7 1.49
14 0.351 0.572 0.808- 7 1.49
15 0.393 0.767 0.431- 8 1.65
16 0.534 0.677 0.287- 8 1.49
17 0.599 0.696 0.532- 8 1.50
18 0.323 0.692 0.518- 4 1.02
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)
0.468578210 0.223144800 0.486043070
0.527792070 0.477076740 0.417359310
0.328546000 0.358147330 0.674158460
0.346216530 0.598601430 0.549184160
0.331582360 0.225729110 0.574457430
0.589461840 0.329081910 0.443320370
0.289129520 0.516511150 0.683739150
0.503565810 0.644237280 0.428773050
0.327664510 0.107245790 0.662654510
0.215557960 0.232816120 0.482966560
0.653135560 0.276649110 0.318752860
0.686708040 0.338523180 0.556005330
0.142090400 0.539864790 0.677820120
0.351022740 0.572142700 0.807710000
0.393305880 0.767005810 0.431297360
0.533520650 0.677109660 0.286875750
0.599114050 0.696238250 0.532302400
0.323093970 0.692392780 0.517638110
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)
0.46857821 0.22314480 0.48604307
0.52779207 0.47707674 0.41735931
0.32854600 0.35814733 0.67415846
0.34621653 0.59860143 0.54918416
0.33158236 0.22572911 0.57445743
0.58946184 0.32908191 0.44332037
0.28912952 0.51651115 0.68373915
0.50356581 0.64423728 0.42877305
0.32766451 0.10724579 0.66265451
0.21555796 0.23281612 0.48296656
0.65313556 0.27664911 0.31875286
0.68670804 0.33852318 0.55600533
0.14209040 0.53986479 0.67782012
0.35102274 0.57214270 0.80771000
0.39330588 0.76700581 0.43129736
0.53352065 0.67710966 0.28687575
0.59911405 0.69623825 0.53230240
0.32309397 0.69239278 0.51763811
position of ions in cartesian coordinates (Angst):
4.68578210 2.23144800 4.86043070
5.27792070 4.77076740 4.17359310
3.28546000 3.58147330 6.74158460
3.46216530 5.98601430 5.49184160
3.31582360 2.25729110 5.74457430
5.89461840 3.29081910 4.43320370
2.89129520 5.16511150 6.83739150
5.03565810 6.44237280 4.28773050
3.27664510 1.07245790 6.62654510
2.15557960 2.32816120 4.82966560
6.53135560 2.76649110 3.18752860
6.86708040 3.38523180 5.56005330
1.42090400 5.39864790 6.77820120
3.51022740 5.72142700 8.07710000
3.93305880 7.67005810 4.31297360
5.33520650 6.77109660 2.86875750
5.99114050 6.96238250 5.32302400
3.23093970 6.92392780 5.17638110
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4064 (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 : 632
total energy-change (2. order) : 0.3732613E+03 (-0.1430842E+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 = 1138.11952299
-Hartree energ DENC = -2930.59451529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66010718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00732585
eigenvalues EBANDS = -267.65590949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.26134922 eV
energy without entropy = 373.25402338 energy(sigma->0) = 373.25890727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3693331E+03 (-0.3573996E+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 = 1138.11952299
-Hartree energ DENC = -2930.59451529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66010718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00423675
eigenvalues EBANDS = -636.98592400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92824561 eV
energy without entropy = 3.92400887 energy(sigma->0) = 3.92683337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9783913E+02 (-0.9748397E+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 = 1138.11952299
-Hartree energ DENC = -2930.59451529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66010718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177797
eigenvalues EBANDS = -734.83259425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.91088340 eV
energy without entropy = -93.92266138 energy(sigma->0) = -93.91480939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4668059E+01 (-0.4656092E+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 = 1138.11952299
-Hartree energ DENC = -2930.59451529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66010718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159869
eigenvalues EBANDS = -739.50047403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.57894247 eV
energy without entropy = -98.59054116 energy(sigma->0) = -98.58280870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1017982E+00 (-0.1017523E+00)
number of electron 49.9999970 magnetization
augmentation part 2.6633855 magnetization
Broyden mixing:
rms(total) = 0.21829E+01 rms(broyden)= 0.21819E+01
rms(prec ) = 0.26815E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -2930.59451529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66010718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159805
eigenvalues EBANDS = -739.60227157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.68074065 eV
energy without entropy = -98.69233870 energy(sigma->0) = -98.68460667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8251269E+01 (-0.2874590E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1143559 magnetization
Broyden mixing:
rms(total) = 0.11178E+01 rms(broyden)= 0.11175E+01
rms(prec ) = 0.12550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3029.45637347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14295652
PAW double counting = 3062.79238248 -3001.12118577
entropy T*S EENTRO = 0.01258413
eigenvalues EBANDS = -637.55450972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42947164 eV
energy without entropy = -90.44205577 energy(sigma->0) = -90.43366635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8396373E+00 (-0.1776237E+00)
number of electron 49.9999974 magnetization
augmentation part 2.0283631 magnetization
Broyden mixing:
rms(total) = 0.46707E+00 rms(broyden)= 0.46701E+00
rms(prec ) = 0.57399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.1318 1.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3055.28082441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20291066
PAW double counting = 4607.96790235 -4546.40417949
entropy T*S EENTRO = 0.01201892
eigenvalues EBANDS = -612.84233653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58983431 eV
energy without entropy = -89.60185323 energy(sigma->0) = -89.59384062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3800935E+00 (-0.5939194E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0491274 magnetization
Broyden mixing:
rms(total) = 0.15493E+00 rms(broyden)= 0.15491E+00
rms(prec ) = 0.21771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.1588 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3070.19809895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42136490
PAW double counting = 5296.02174140 -5234.45462038
entropy T*S EENTRO = 0.01169218
eigenvalues EBANDS = -598.76649414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20974081 eV
energy without entropy = -89.22143299 energy(sigma->0) = -89.21363820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8250054E-01 (-0.1238851E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0527646 magnetization
Broyden mixing:
rms(total) = 0.43202E-01 rms(broyden)= 0.43180E-01
rms(prec ) = 0.90190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
2.3767 1.1315 1.1315 1.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3085.40303720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35733994
PAW double counting = 5559.50677981 -5497.98456979
entropy T*S EENTRO = 0.01170749
eigenvalues EBANDS = -584.37013470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12724027 eV
energy without entropy = -89.13894776 energy(sigma->0) = -89.13114276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.1071447E-01 (-0.4876817E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0408994 magnetization
Broyden mixing:
rms(total) = 0.33247E-01 rms(broyden)= 0.33233E-01
rms(prec ) = 0.59182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
2.3499 2.3499 0.9101 1.1286 1.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3094.56948681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73867849
PAW double counting = 5607.23868307 -5545.73427929
entropy T*S EENTRO = 0.01177815
eigenvalues EBANDS = -575.55657358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.11652579 eV
energy without entropy = -89.12830394 energy(sigma->0) = -89.12045184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2306224E-02 (-0.1018583E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0462328 magnetization
Broyden mixing:
rms(total) = 0.11555E-01 rms(broyden)= 0.11549E-01
rms(prec ) = 0.32109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
2.7376 2.2171 0.9623 1.1409 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3096.25721900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68442826
PAW double counting = 5541.16819852 -5479.62328857
entropy T*S EENTRO = 0.01177226
eigenvalues EBANDS = -573.85739768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.11883202 eV
energy without entropy = -89.13060427 energy(sigma->0) = -89.12275610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2233470E-02 (-0.3342602E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0471836 magnetization
Broyden mixing:
rms(total) = 0.11861E-01 rms(broyden)= 0.11859E-01
rms(prec ) = 0.23164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
2.7636 2.7636 0.9444 1.2832 1.2832 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3098.90267705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76307160
PAW double counting = 5544.67863244 -5483.12667615
entropy T*S EENTRO = 0.01177300
eigenvalues EBANDS = -571.29986350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12106549 eV
energy without entropy = -89.13283849 energy(sigma->0) = -89.12498982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.5347307E-02 (-0.1942659E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0458814 magnetization
Broyden mixing:
rms(total) = 0.66962E-02 rms(broyden)= 0.66940E-02
rms(prec ) = 0.12355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7238
3.9215 2.3488 2.3488 0.9272 1.0885 1.0885 1.0338 1.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3100.53304140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76713125
PAW double counting = 5535.29636202 -5473.73815573
entropy T*S EENTRO = 0.01178539
eigenvalues EBANDS = -569.68516851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12641279 eV
energy without entropy = -89.13819818 energy(sigma->0) = -89.13034126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2291798E-02 (-0.6814638E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0450841 magnetization
Broyden mixing:
rms(total) = 0.47119E-02 rms(broyden)= 0.47111E-02
rms(prec ) = 0.80769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7658
4.5859 2.5740 2.3092 1.1836 1.1836 0.9090 1.0495 1.0487 1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.62833542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80154810
PAW double counting = 5545.66559750 -5484.10848414
entropy T*S EENTRO = 0.01178462
eigenvalues EBANDS = -568.62548944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12870459 eV
energy without entropy = -89.14048922 energy(sigma->0) = -89.13263280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.2908207E-02 (-0.7352722E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0451175 magnetization
Broyden mixing:
rms(total) = 0.31766E-02 rms(broyden)= 0.31741E-02
rms(prec ) = 0.50289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8076
5.5345 2.6833 2.1284 1.6026 1.0526 1.0526 1.1280 1.1280 0.8886 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.85685509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79470563
PAW double counting = 5541.66178914 -5480.10606445
entropy T*S EENTRO = 0.01178334
eigenvalues EBANDS = -568.39164555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13161280 eV
energy without entropy = -89.14339614 energy(sigma->0) = -89.13554058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1011806E-02 (-0.9844977E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0454522 magnetization
Broyden mixing:
rms(total) = 0.21320E-02 rms(broyden)= 0.21317E-02
rms(prec ) = 0.34071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
6.3271 2.9911 2.4336 2.0224 0.9256 1.0445 1.0445 1.1397 1.1397 1.0677
1.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.82635620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78773474
PAW double counting = 5541.22022101 -5479.66365020
entropy T*S EENTRO = 0.01178427
eigenvalues EBANDS = -568.41703241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13262460 eV
energy without entropy = -89.14440888 energy(sigma->0) = -89.13655270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.1070914E-02 (-0.1826545E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0457030 magnetization
Broyden mixing:
rms(total) = 0.99299E-03 rms(broyden)= 0.99114E-03
rms(prec ) = 0.16110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9409
6.6992 3.1504 2.2915 2.2915 1.6289 1.0453 1.0453 1.1240 1.1240 0.9103
0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.86530076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78566660
PAW double counting = 5542.89866421 -5481.34230654
entropy T*S EENTRO = 0.01178502
eigenvalues EBANDS = -568.37687824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13369552 eV
energy without entropy = -89.14548054 energy(sigma->0) = -89.13762386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3893144E-03 (-0.3602237E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0455848 magnetization
Broyden mixing:
rms(total) = 0.59217E-03 rms(broyden)= 0.59195E-03
rms(prec ) = 0.88657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
7.2485 3.7213 2.6217 2.1648 1.5363 1.0620 1.0620 1.1180 1.1180 0.9224
0.9567 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.83354350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78448865
PAW double counting = 5543.21444086 -5481.65830573
entropy T*S EENTRO = 0.01178409
eigenvalues EBANDS = -568.40762340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13408483 eV
energy without entropy = -89.14586893 energy(sigma->0) = -89.13801286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1152755E-03 (-0.1106974E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0455704 magnetization
Broyden mixing:
rms(total) = 0.34377E-03 rms(broyden)= 0.34359E-03
rms(prec ) = 0.50869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0212
7.3336 4.0748 2.5941 2.0913 1.9146 1.9146 1.0588 1.0588 1.1363 1.1363
0.9245 0.9876 0.9876 1.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.83578512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78438856
PAW double counting = 5543.40647811 -5481.85028149
entropy T*S EENTRO = 0.01178366
eigenvalues EBANDS = -568.40545801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13420011 eV
energy without entropy = -89.14598377 energy(sigma->0) = -89.13812800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8771414E-04 (-0.1488995E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0455394 magnetization
Broyden mixing:
rms(total) = 0.37147E-03 rms(broyden)= 0.37125E-03
rms(prec ) = 0.48871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0212
7.6436 4.6254 2.7601 2.5632 1.9723 1.0635 1.0635 1.4761 1.0763 1.0763
1.0958 1.0958 0.9017 0.9522 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.82967493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78433690
PAW double counting = 5543.14602666 -5481.58984075
entropy T*S EENTRO = 0.01178367
eigenvalues EBANDS = -568.41159356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13428782 eV
energy without entropy = -89.14607149 energy(sigma->0) = -89.13821571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1423227E-04 (-0.2001163E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0455194 magnetization
Broyden mixing:
rms(total) = 0.29698E-03 rms(broyden)= 0.29695E-03
rms(prec ) = 0.38146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9950
7.7083 4.7324 2.7999 2.6037 1.9965 1.2012 1.2012 1.5100 1.0484 1.0484
1.1201 1.1201 0.9222 0.9222 0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.82622821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78426557
PAW double counting = 5543.18602561 -5481.62984444
entropy T*S EENTRO = 0.01178377
eigenvalues EBANDS = -568.41497854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13430205 eV
energy without entropy = -89.14608582 energy(sigma->0) = -89.13822998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5582161E-05 (-0.2613213E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0455194 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.11952299
-Hartree energ DENC = -3101.82818119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78434971
PAW double counting = 5543.18240690 -5481.62626324
entropy T*S EENTRO = 0.01178389
eigenvalues EBANDS = -568.41307789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13430764 eV
energy without entropy = -89.14609153 energy(sigma->0) = -89.13823560
--------------------------------------------------------------------------------------------------------
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 -79.5585 2 -79.1391 3 -79.9939 4 -80.7526 5 -93.1652
6 -92.8909 7 -93.6074 8 -92.9816 9 -39.7849 10 -39.7500
11 -39.4582 12 -39.3953 13 -40.0362 14 -40.0358 15 -38.8791
16 -39.0420 17 -39.4058 18 -43.9375
E-fermi : -5.1605 XC(G=0): -2.5889 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.657 -16.732 -0.048 -0.024 0.013 0.060 0.031 -0.016
-16.732 20.529 0.061 0.031 -0.016 -0.077 -0.039 0.020
-0.048 0.061 -10.233 0.013 -0.040 12.637 -0.017 0.054
-0.024 0.031 0.013 -10.227 0.061 -0.017 12.630 -0.081
0.013 -0.016 -0.040 0.061 -10.310 0.054 -0.081 12.740
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0.031 -0.039 -0.017 12.630 -0.081 0.023 -15.516 0.109
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total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.168 0.085 -0.049 0.068 0.034 -0.019
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0.168 0.158 2.281 -0.029 0.075 0.292 -0.019 0.055
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-0.019 -0.008 0.055 -0.082 0.397 0.016 -0.023 0.073
------------------------ 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 -9.46537 1348.10728 -200.52450 -84.23416 -116.04215 -701.95907
Hartree 752.99245 1725.22522 623.60193 -50.20263 -68.12641 -483.30253
E(xc) -204.28558 -203.27709 -204.52068 -0.02913 -0.29947 -0.67429
Local -1328.74682 -3617.99916 -1017.51169 129.68854 176.50434 1168.57723
n-local 12.98237 14.74786 16.16506 -2.08684 0.73873 1.91604
augment 8.06597 6.00392 8.05415 0.62614 0.30162 0.40751
Kinetic 758.80508 715.30611 765.01107 7.16789 6.05719 13.52862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1188378 -4.3528167 -2.1915992 0.9298131 -0.8661643 -1.5064931
in kB -3.3947539 -6.9739842 -3.5113306 1.4897255 -1.3877488 -2.4136691
external PRESSURE = -4.6266895 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
-----------------------------------------------------------------------------------------------
-.507E+02 0.202E+03 0.726E+02 0.559E+02 -.222E+03 -.826E+02 -.484E+01 0.198E+02 0.985E+01 0.122E-03 -.137E-02 -.706E-03
-.902E+02 -.361E+02 0.139E+03 0.831E+02 0.378E+02 -.147E+03 0.695E+01 -.130E+01 0.809E+01 -.450E-03 0.166E-03 -.673E-03
0.596E+02 0.698E+02 -.189E+03 -.520E+02 -.774E+02 0.207E+03 -.760E+01 0.794E+01 -.174E+02 -.223E-04 -.304E-03 0.405E-03
0.904E+02 -.112E+03 -.376E+01 -.812E+02 0.975E+02 -.638E+01 -.921E+01 0.141E+02 0.102E+02 0.159E-04 -.443E-04 -.559E-03
0.119E+03 0.143E+03 -.150E+02 -.121E+03 -.146E+03 0.139E+02 0.208E+01 0.260E+01 0.109E+01 0.322E-03 -.292E-03 -.391E-03
-.175E+03 0.687E+02 0.485E+02 0.178E+03 -.679E+02 -.484E+02 -.364E+01 -.791E+00 -.104E+00 -.503E-03 0.252E-03 -.282E-03
0.103E+03 -.765E+02 -.144E+03 -.106E+03 0.776E+02 0.147E+03 0.250E+01 -.126E+01 -.277E+01 0.190E-04 0.353E-03 -.204E-03
-.581E+02 -.148E+03 0.654E+02 0.667E+02 0.154E+03 -.695E+02 -.853E+01 -.601E+01 0.401E+01 -.385E-04 -.549E-03 -.135E-03
0.109E+02 0.422E+02 -.288E+02 -.110E+02 -.449E+02 0.308E+02 0.718E-01 0.260E+01 -.195E+01 -.961E-05 -.142E-03 0.167E-04
0.466E+02 0.154E+02 0.273E+02 -.493E+02 -.153E+02 -.293E+02 0.251E+01 -.146E+00 0.201E+01 -.939E-04 -.408E-04 -.104E-03
-.321E+02 0.203E+02 0.406E+02 0.333E+02 -.214E+02 -.431E+02 -.134E+01 0.109E+01 0.263E+01 0.722E-04 -.994E-04 -.137E-03
-.470E+02 0.562E+01 -.282E+02 0.491E+02 -.549E+01 0.305E+02 -.203E+01 -.225E+00 -.236E+01 0.123E-03 -.940E-05 0.632E-04
0.518E+02 -.127E+02 -.129E+02 -.549E+02 0.131E+02 0.129E+02 0.314E+01 -.502E+00 0.145E+00 -.137E-03 0.303E-04 0.201E-04
-.747E+01 -.222E+02 -.489E+02 0.875E+01 0.233E+02 0.514E+02 -.132E+01 -.118E+01 -.266E+01 0.378E-04 0.945E-04 0.137E-03
0.115E+02 -.444E+02 0.199E+02 -.120E+02 0.461E+02 -.206E+02 0.948E+00 -.188E+01 0.412E+00 0.106E-04 0.856E-04 -.260E-04
-.133E+02 -.236E+02 0.453E+02 0.142E+02 0.243E+02 -.484E+02 -.560E+00 -.701E+00 0.295E+01 0.529E-04 0.451E-04 -.898E-04
-.385E+02 -.298E+02 -.215E+02 0.403E+02 0.308E+02 0.233E+02 -.193E+01 -.108E+01 -.210E+01 0.287E-04 0.811E-04 0.384E-05
0.408E+02 -.900E+02 0.203E+02 -.426E+02 0.959E+02 -.221E+02 0.158E+01 -.603E+01 0.206E+01 0.296E-04 -.215E-03 0.919E-04
-----------------------------------------------------------------------------------------------
0.212E+02 -.271E+02 -.141E+02 -.497E-13 0.853E-13 0.426E-13 -.212E+02 0.271E+02 0.141E+02 -.420E-03 -.196E-02 -.257E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68578 2.23145 4.86043 0.368169 0.140466 -0.139462
5.27792 4.77077 4.17359 -0.128003 0.439178 -0.084457
3.28546 3.58147 6.74158 -0.034101 0.305837 -0.057529
3.46217 5.98601 5.49184 -0.041333 -0.176985 0.087206
3.31582 2.25729 5.74457 -0.012219 0.073152 0.073849
5.89462 3.29082 4.43320 -0.092300 0.026351 0.043578
2.89130 5.16511 6.83739 -0.263440 -0.141987 0.402328
5.03566 6.44237 4.28773 0.068195 0.148335 -0.035131
3.27665 1.07246 6.62655 -0.007350 -0.124316 0.045389
2.15558 2.32816 4.82967 -0.177319 -0.025071 -0.087358
6.53136 2.76649 3.18753 -0.096770 -0.006626 0.120646
6.86708 3.38523 5.56005 0.050236 -0.099986 -0.008033
1.42090 5.39865 6.77820 -0.001123 -0.104095 0.126241
3.51023 5.72143 8.07710 -0.033671 -0.074244 -0.139969
3.93306 7.67006 4.31297 0.461209 -0.206692 -0.252380
5.33521 6.77110 2.86876 0.291420 0.002708 -0.148065
5.99114 6.96238 5.32302 -0.075100 -0.066647 -0.243867
3.23094 6.92393 5.17638 -0.276500 -0.109376 0.297013
-----------------------------------------------------------------------------------
total drift: 0.006171 -0.002658 0.024424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1343076363 eV
energy without entropy= -89.1460915269 energy(sigma->0) = -89.13823560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.967 0.005 4.211
2 1.232 2.975 0.004 4.211
3 1.237 2.969 0.005 4.211
4 1.248 2.963 0.008 4.219
5 0.675 0.963 0.307 1.945
6 0.669 0.952 0.308 1.929
7 0.676 0.953 0.290 1.919
8 0.659 0.885 0.225 1.769
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.151
15 0.148 0.000 0.000 0.148
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.150
18 0.134 0.006 0.000 0.140
--------------------------------------------------
tot 9.13 15.64 1.15 25.92
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.911
User time (sec): 158.168
System time (sec): 0.744
Elapsed time (sec): 159.072
Maximum memory used (kb): 891100.
Average memory used (kb): N/A
Minor page faults: 139966
Major page faults: 0
Voluntary context switches: 2014