iterations/neb0_image03_iter87_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 00:32:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.234 0.483- 5 1.64 6 1.65
2 0.526 0.479 0.387- 6 1.63 8 1.66
3 0.326 0.367 0.673- 7 1.64 5 1.64
4 0.318 0.614 0.586- 18 0.98 7 1.64
5 0.330 0.237 0.573- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.335 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.271 0.517 0.710- 14 1.48 13 1.49 3 1.64 4 1.64
8 0.533 0.644 0.385- 15 1.48 16 1.49 17 1.50 2 1.66
9 0.329 0.115 0.658- 5 1.49
10 0.213 0.239 0.480- 5 1.49
11 0.656 0.270 0.318- 6 1.49
12 0.683 0.354 0.548- 6 1.50
13 0.123 0.514 0.722- 7 1.49
14 0.336 0.558 0.838- 7 1.48
15 0.397 0.700 0.364- 8 1.48
16 0.618 0.687 0.270- 8 1.49
17 0.594 0.695 0.512- 8 1.50
18 0.303 0.711 0.590- 4 0.98
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)
0.467413470 0.234372460 0.483243160
0.526365170 0.478921690 0.387152900
0.325761580 0.367385210 0.672665020
0.317632710 0.614431950 0.586220520
0.329795390 0.236879120 0.573224440
0.588035070 0.335150200 0.433767560
0.271132740 0.517296010 0.710400920
0.532744140 0.644299660 0.384856140
0.328527900 0.114796760 0.658402960
0.213465730 0.239030620 0.480055620
0.655954780 0.270368920 0.317749790
0.682621090 0.353904930 0.548277860
0.122983730 0.513904700 0.722273990
0.335710010 0.558476960 0.837523470
0.396969900 0.700085200 0.363520520
0.618031300 0.686990530 0.270174960
0.593817530 0.694915220 0.511748810
0.303123880 0.711307800 0.589799360
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)
0.46741347 0.23437246 0.48324316
0.52636517 0.47892169 0.38715290
0.32576158 0.36738521 0.67266502
0.31763271 0.61443195 0.58622052
0.32979539 0.23687912 0.57322444
0.58803507 0.33515020 0.43376756
0.27113274 0.51729601 0.71040092
0.53274414 0.64429966 0.38485614
0.32852790 0.11479676 0.65840296
0.21346573 0.23903062 0.48005562
0.65595478 0.27036892 0.31774979
0.68262109 0.35390493 0.54827786
0.12298373 0.51390470 0.72227399
0.33571001 0.55847696 0.83752347
0.39696990 0.70008520 0.36352052
0.61803130 0.68699053 0.27017496
0.59381753 0.69491522 0.51174881
0.30312388 0.71130780 0.58979936
position of ions in cartesian coordinates (Angst):
4.67413470 2.34372460 4.83243160
5.26365170 4.78921690 3.87152900
3.25761580 3.67385210 6.72665020
3.17632710 6.14431950 5.86220520
3.29795390 2.36879120 5.73224440
5.88035070 3.35150200 4.33767560
2.71132740 5.17296010 7.10400920
5.32744140 6.44299660 3.84856140
3.28527900 1.14796760 6.58402960
2.13465730 2.39030620 4.80055620
6.55954780 2.70368920 3.17749790
6.82621090 3.53904930 5.48277860
1.22983730 5.13904700 7.22273990
3.35710010 5.58476960 8.37523470
3.96969900 7.00085200 3.63520520
6.18031300 6.86990530 2.70174960
5.93817530 6.94915220 5.11748810
3.03123880 7.11307800 5.89799360
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4068 (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) : 0.3670760E+03 (-0.1431857E+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 = 971.24851460
-Hartree energ DENC = -2765.44094134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97586885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00566510
eigenvalues EBANDS = -271.42655956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.07603546 eV
energy without entropy = 367.08170056 energy(sigma->0) = 367.07792383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3642687E+03 (-0.3517568E+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 = 971.24851460
-Hartree energ DENC = -2765.44094134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97586885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -635.70237438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.80733521 eV
energy without entropy = 2.80588573 energy(sigma->0) = 2.80685205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9839981E+02 (-0.9808041E+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 = 971.24851460
-Hartree energ DENC = -2765.44094134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97586885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02206459
eigenvalues EBANDS = -734.12280389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59247919 eV
energy without entropy = -95.61454378 energy(sigma->0) = -95.59983405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4530549E+01 (-0.4520913E+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 = 971.24851460
-Hartree energ DENC = -2765.44094134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97586885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02754598
eigenvalues EBANDS = -738.65883461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12302852 eV
energy without entropy = -100.15057450 energy(sigma->0) = -100.13221051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8842841E-01 (-0.8839305E-01)
number of electron 49.9999867 magnetization
augmentation part 2.6700223 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22206E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2765.44094134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97586885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02706026
eigenvalues EBANDS = -738.74677730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21145693 eV
energy without entropy = -100.23851719 energy(sigma->0) = -100.22047702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8571455E+01 (-0.3064505E+01)
number of electron 49.9999890 magnetization
augmentation part 2.1115059 magnetization
Broyden mixing:
rms(total) = 0.11620E+01 rms(broyden)= 0.11616E+01
rms(prec ) = 0.12986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
1.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2868.51030603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66308238
PAW double counting = 3105.73014025 -3044.14279950
entropy T*S EENTRO = 0.02631355
eigenvalues EBANDS = -632.29009792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64000147 eV
energy without entropy = -91.66631503 energy(sigma->0) = -91.64877266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8452660E+00 (-0.1826941E+00)
number of electron 49.9999892 magnetization
augmentation part 2.0241037 magnetization
Broyden mixing:
rms(total) = 0.48286E+00 rms(broyden)= 0.48280E+00
rms(prec ) = 0.59263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.1404 1.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2895.51183559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77018933
PAW double counting = 4730.86173983 -4669.39438747
entropy T*S EENTRO = 0.02591815
eigenvalues EBANDS = -606.43002547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79473542 eV
energy without entropy = -90.82065357 energy(sigma->0) = -90.80337481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4046389E+00 (-0.5723416E-01)
number of electron 49.9999892 magnetization
augmentation part 2.0470055 magnetization
Broyden mixing:
rms(total) = 0.16432E+00 rms(broyden)= 0.16430E+00
rms(prec ) = 0.23022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.1933 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2911.06321972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02199773
PAW double counting = 5454.70647936 -5393.24314847
entropy T*S EENTRO = 0.02519417
eigenvalues EBANDS = -591.72106535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39009649 eV
energy without entropy = -90.41529066 energy(sigma->0) = -90.39849455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9470824E-01 (-0.1371438E-01)
number of electron 49.9999892 magnetization
augmentation part 2.0505493 magnetization
Broyden mixing:
rms(total) = 0.43632E-01 rms(broyden)= 0.43608E-01
rms(prec ) = 0.91193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
2.3587 1.1143 1.1143 1.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2927.32409701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03859356
PAW double counting = 5750.69391521 -5689.28355795
entropy T*S EENTRO = 0.02429723
eigenvalues EBANDS = -576.32820509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29538825 eV
energy without entropy = -90.31968548 energy(sigma->0) = -90.30348733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7885320E-02 (-0.4933503E-02)
number of electron 49.9999892 magnetization
augmentation part 2.0396698 magnetization
Broyden mixing:
rms(total) = 0.33846E-01 rms(broyden)= 0.33830E-01
rms(prec ) = 0.59380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.2684 2.2684 0.9127 1.1298 1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2936.26695484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40639089
PAW double counting = 5784.39493575 -5722.99888323
entropy T*S EENTRO = 0.02393754
eigenvalues EBANDS = -567.73059484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28750293 eV
energy without entropy = -90.31144047 energy(sigma->0) = -90.29548211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3818497E-02 (-0.8229761E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0437792 magnetization
Broyden mixing:
rms(total) = 0.11403E-01 rms(broyden)= 0.11399E-01
rms(prec ) = 0.32602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
2.7052 2.2156 1.0132 1.0917 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2937.81762411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36012078
PAW double counting = 5727.76938150 -5666.33510934
entropy T*S EENTRO = 0.02463236
eigenvalues EBANDS = -566.17638842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29132143 eV
energy without entropy = -90.31595378 energy(sigma->0) = -90.29953221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2551117E-02 (-0.4744834E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0453554 magnetization
Broyden mixing:
rms(total) = 0.12188E-01 rms(broyden)= 0.12185E-01
rms(prec ) = 0.23612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5652
2.7773 2.6730 0.9536 1.1882 1.1882 1.0881 1.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2940.63307741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44443880
PAW double counting = 5729.92950847 -5668.48657567
entropy T*S EENTRO = 0.02450869
eigenvalues EBANDS = -563.45634123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29387254 eV
energy without entropy = -90.31838124 energy(sigma->0) = -90.30204211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4253729E-02 (-0.2002356E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0437859 magnetization
Broyden mixing:
rms(total) = 0.83816E-02 rms(broyden)= 0.83785E-02
rms(prec ) = 0.14940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
3.6333 2.5082 2.1474 0.9171 1.0812 1.0812 1.0370 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2941.93356505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44166288
PAW double counting = 5715.90272008 -5654.45465970
entropy T*S EENTRO = 0.02392248
eigenvalues EBANDS = -562.16187276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29812627 eV
energy without entropy = -90.32204876 energy(sigma->0) = -90.30610043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2914987E-02 (-0.9108993E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0431466 magnetization
Broyden mixing:
rms(total) = 0.62714E-02 rms(broyden)= 0.62703E-02
rms(prec ) = 0.97440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
4.6222 2.5693 2.3111 1.1787 1.1787 1.0690 0.9163 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.16860056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47559112
PAW double counting = 5726.68235166 -5665.23330444
entropy T*S EENTRO = 0.02387162
eigenvalues EBANDS = -560.96461645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30104126 eV
energy without entropy = -90.32491288 energy(sigma->0) = -90.30899846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2500072E-02 (-0.6053814E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0430716 magnetization
Broyden mixing:
rms(total) = 0.28736E-02 rms(broyden)= 0.28708E-02
rms(prec ) = 0.50912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
5.4907 2.6616 2.2592 1.7266 1.1660 1.1660 1.0048 0.9365 1.0279 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.56637359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47900713
PAW double counting = 5724.17349129 -5662.72593689
entropy T*S EENTRO = 0.02401663
eigenvalues EBANDS = -560.57141170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30354133 eV
energy without entropy = -90.32755796 energy(sigma->0) = -90.31154688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1813876E-02 (-0.3765098E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0443155 magnetization
Broyden mixing:
rms(total) = 0.27486E-02 rms(broyden)= 0.27470E-02
rms(prec ) = 0.38709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9139
6.0238 3.1051 2.6139 1.7828 1.0253 1.0253 1.2685 1.1642 1.1642 0.9599
0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.44750695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46339258
PAW double counting = 5722.41697178 -5660.96692653
entropy T*S EENTRO = 0.02408603
eigenvalues EBANDS = -560.67903792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30535521 eV
energy without entropy = -90.32944124 energy(sigma->0) = -90.31338389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6463467E-03 (-0.8027678E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0440207 magnetization
Broyden mixing:
rms(total) = 0.16984E-02 rms(broyden)= 0.16983E-02
rms(prec ) = 0.22153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
6.3285 3.0566 2.5048 2.0285 1.5067 1.0500 1.0500 1.1619 1.1619 1.0368
0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.58339963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46801641
PAW double counting = 5725.18718504 -5663.73888523
entropy T*S EENTRO = 0.02406250
eigenvalues EBANDS = -560.54664645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30600156 eV
energy without entropy = -90.33006406 energy(sigma->0) = -90.31402239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2933796E-03 (-0.7908342E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0435436 magnetization
Broyden mixing:
rms(total) = 0.84630E-03 rms(broyden)= 0.84510E-03
rms(prec ) = 0.11690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
6.9793 3.7206 2.4236 2.4236 1.0511 1.0511 1.2481 1.2481 1.1092 1.1092
0.9393 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.55581254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46635775
PAW double counting = 5725.94753626 -5664.49967251
entropy T*S EENTRO = 0.02400664
eigenvalues EBANDS = -560.57237632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30629493 eV
energy without entropy = -90.33030157 energy(sigma->0) = -90.31429715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1083128E-03 (-0.8515533E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0436225 magnetization
Broyden mixing:
rms(total) = 0.61122E-03 rms(broyden)= 0.61112E-03
rms(prec ) = 0.80849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
7.4229 3.9627 2.4887 2.4887 1.7143 1.0741 1.0741 1.2120 1.2120 1.1121
1.1121 0.9374 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.52212115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46430611
PAW double counting = 5725.46759845 -5664.01943260
entropy T*S EENTRO = 0.02401050
eigenvalues EBANDS = -560.60443035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30640325 eV
energy without entropy = -90.33041375 energy(sigma->0) = -90.31440675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6783378E-04 (-0.9417718E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0437423 magnetization
Broyden mixing:
rms(total) = 0.27238E-03 rms(broyden)= 0.27220E-03
rms(prec ) = 0.37211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0223
7.7439 4.3883 2.5979 2.5979 2.0260 1.6351 1.0594 1.0594 1.0638 1.0638
1.1526 1.1526 0.9385 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.51369421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46416712
PAW double counting = 5725.15090090 -5663.70246184
entropy T*S EENTRO = 0.02402603
eigenvalues EBANDS = -560.61307488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30647108 eV
energy without entropy = -90.33049711 energy(sigma->0) = -90.31447976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3593602E-04 (-0.6673459E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0437530 magnetization
Broyden mixing:
rms(total) = 0.22629E-03 rms(broyden)= 0.22606E-03
rms(prec ) = 0.28979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9985
7.7597 4.5840 2.6914 2.3645 2.3645 1.7508 1.1877 1.1877 1.0495 1.0495
1.1305 1.1305 0.9892 0.9892 0.9173 0.8297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.51574725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46447994
PAW double counting = 5724.85759938 -5663.40924748
entropy T*S EENTRO = 0.02403916
eigenvalues EBANDS = -560.61129657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30650702 eV
energy without entropy = -90.33054618 energy(sigma->0) = -90.31452007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5869448E-05 (-0.1411882E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0437530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24851460
-Hartree energ DENC = -2943.51834389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46457266
PAW double counting = 5724.90773035 -5663.45941810
entropy T*S EENTRO = 0.02403156
eigenvalues EBANDS = -560.60875126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30651289 eV
energy without entropy = -90.33054445 energy(sigma->0) = -90.31452341
--------------------------------------------------------------------------------------------------------
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 -79.6237 2 -79.5423 3 -79.6729 4 -79.7332 5 -93.1247
6 -93.0321 7 -92.9847 8 -92.5818 9 -39.7001 10 -39.6467
11 -39.5713 12 -39.5378 13 -39.5105 14 -39.5438 15 -39.5580
16 -39.4120 17 -39.5436 18 -44.0114
E-fermi : -5.6852 XC(G=0): -2.6391 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2863 2.00000
2 -23.9647 2.00000
3 -23.6014 2.00000
4 -23.2769 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.668 -16.746 -0.048 -0.019 0.009 0.060 0.024 -0.011
-16.746 20.548 0.061 0.025 -0.011 -0.077 -0.031 0.014
-0.048 0.061 -10.244 0.016 -0.039 12.654 -0.021 0.053
-0.019 0.025 0.016 -10.243 0.063 -0.021 12.652 -0.084
0.009 -0.011 -0.039 0.063 -10.322 0.053 -0.084 12.757
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0.024 -0.031 -0.021 12.652 -0.084 0.028 -15.546 0.113
-0.011 0.014 0.053 -0.084 12.757 -0.071 0.113 -15.688
total augmentation occupancy for first ion, spin component: 1
3.003 0.568 0.167 0.067 -0.030 0.068 0.027 -0.012
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0.167 0.156 2.280 -0.032 0.078 0.290 -0.022 0.054
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-0.012 -0.006 0.054 -0.086 0.396 0.015 -0.024 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 -91.16308 1160.44264 -98.03313 -56.80750 -82.80335 -658.70066
Hartree 700.59116 1526.45979 716.47524 -40.58955 -51.87705 -471.68916
E(xc) -204.47209 -203.26859 -204.47215 -0.04406 -0.05525 -0.41553
Local -1203.88575 -3222.02949 -1214.77034 93.38249 132.86511 1116.74373
n-local 16.56436 16.23357 16.40233 -0.29834 -0.45560 0.20611
augment 8.14606 5.52436 8.15484 0.26098 0.09780 0.52840
Kinetic 763.98921 705.54181 766.23827 4.34616 1.73454 12.70816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6970752 -3.5628564 -2.4718894 0.2501704 -0.4938047 -0.6189415
in kB -4.3211928 -5.7083278 -3.9604052 0.4008173 -0.7911626 -0.9916541
external PRESSURE = -4.6633086 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
-----------------------------------------------------------------------------------------------
-.451E+02 0.194E+03 0.608E+02 0.487E+02 -.213E+03 -.687E+02 -.356E+01 0.197E+02 0.798E+01 0.165E-03 -.273E-03 0.123E-03
-.390E+02 -.402E+02 0.135E+03 0.253E+02 0.371E+02 -.144E+03 0.137E+02 0.330E+01 0.890E+01 0.710E-03 0.150E-03 0.418E-03
0.378E+02 0.671E+02 -.158E+03 -.276E+02 -.712E+02 0.171E+03 -.102E+02 0.406E+01 -.124E+02 -.218E-03 -.254E-03 -.379E-03
0.508E+02 -.135E+03 0.302E+02 -.361E+02 0.115E+03 -.563E+02 -.147E+02 0.205E+02 0.259E+02 0.398E-03 -.164E-03 -.244E-03
0.112E+03 0.141E+03 -.931E+01 -.114E+03 -.143E+03 0.885E+01 0.263E+01 0.226E+01 0.459E+00 -.522E-04 -.287E-03 -.323E-04
-.168E+03 0.616E+02 0.366E+02 0.172E+03 -.619E+02 -.365E+02 -.352E+01 0.212E+00 -.114E+00 0.659E-03 -.107E-02 0.298E-03
0.999E+02 -.567E+02 -.150E+03 -.102E+03 0.585E+02 0.153E+03 0.179E+01 -.215E+01 -.222E+01 0.112E-03 0.341E-03 -.370E-03
-.467E+02 -.145E+03 0.546E+02 0.474E+02 0.149E+03 -.554E+02 -.614E+00 -.420E+01 0.738E+00 0.820E-04 0.122E-02 0.671E-04
0.952E+01 0.427E+02 -.270E+02 -.952E+01 -.453E+02 0.288E+02 0.220E-01 0.258E+01 -.182E+01 -.396E-05 -.218E-04 -.566E-04
0.451E+02 0.157E+02 0.272E+02 -.476E+02 -.156E+02 -.292E+02 0.244E+01 -.444E-01 0.198E+01 0.117E-04 -.361E-04 0.426E-04
-.326E+02 0.237E+02 0.371E+02 0.339E+02 -.251E+02 -.395E+02 -.144E+01 0.136E+01 0.246E+01 0.495E-04 -.102E-03 0.431E-04
-.451E+02 0.260E+01 -.287E+02 0.470E+02 -.218E+01 0.310E+02 -.195E+01 -.372E+00 -.238E+01 0.298E-04 -.744E-04 -.274E-04
0.498E+02 -.524E+01 -.170E+02 -.530E+02 0.517E+01 0.173E+02 0.315E+01 0.837E-01 -.244E+00 -.179E-04 -.189E-04 -.349E-06
-.872E+01 -.172E+02 -.478E+02 0.101E+02 0.181E+02 0.506E+02 -.141E+01 -.870E+00 -.273E+01 0.838E-05 0.272E-04 -.800E-05
0.258E+02 -.305E+02 0.251E+02 -.288E+02 0.316E+02 -.256E+02 0.291E+01 -.114E+01 0.447E+00 0.834E-04 0.782E-04 0.551E-04
-.255E+02 -.225E+02 0.333E+02 0.274E+02 0.233E+02 -.357E+02 -.175E+01 -.893E+00 0.238E+01 0.624E-05 0.109E-03 0.210E-04
-.292E+02 -.288E+02 -.235E+02 0.304E+02 0.299E+02 0.261E+02 -.125E+01 -.102E+01 -.261E+01 -.498E-04 0.707E-04 -.532E-04
0.221E+02 -.103E+03 -.484E+01 -.231E+02 0.110E+03 0.493E+01 0.107E+01 -.793E+01 -.542E-01 0.114E-03 -.351E-03 -.268E-04
-----------------------------------------------------------------------------------------------
0.126E+02 -.355E+02 -.267E+02 0.284E-13 -.711E-13 -.453E-13 -.126E+02 0.354E+02 0.267E+02 0.209E-02 -.651E-03 -.131E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67413 2.34372 4.83243 -0.011103 0.059990 0.015753
5.26365 4.78922 3.87153 0.019019 0.158424 -0.080258
3.25762 3.67385 6.72665 0.015990 -0.065761 -0.018613
3.17633 6.14432 5.86221 -0.018534 0.723039 -0.165412
3.29795 2.36879 5.73224 -0.001957 0.032864 -0.010556
5.88035 3.35150 4.33768 0.104401 -0.102820 0.052676
2.71133 5.17296 7.10401 -0.077218 -0.294217 0.215477
5.32744 6.44300 3.84856 0.081790 -0.146771 0.018848
3.28528 1.14797 6.58403 0.020344 0.003114 -0.019759
2.13466 2.39031 4.80056 -0.022377 0.014343 0.025440
6.55955 2.70369 3.17750 -0.078286 0.019147 0.071193
6.82621 3.53905 5.48278 -0.030504 0.043760 -0.078656
1.22984 5.13905 7.22274 -0.075386 0.019055 0.034846
3.35710 5.58477 8.37523 0.001911 0.012152 0.087660
3.96970 7.00085 3.63521 0.002287 0.056717 -0.085365
6.18031 6.86991 2.70175 0.088586 -0.017003 -0.031117
5.93818 6.94915 5.11749 -0.047174 0.027407 -0.066502
3.03124 7.11308 5.89799 0.028211 -0.543442 0.034343
-----------------------------------------------------------------------------------
total drift: 0.014777 -0.021336 0.023352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3065128868 eV
energy without entropy= -90.3305444467 energy(sigma->0) = -90.31452341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.211
2 1.232 2.977 0.005 4.214
3 1.233 2.981 0.005 4.218
4 1.244 2.953 0.010 4.206
5 0.671 0.955 0.307 1.932
6 0.670 0.956 0.308 1.934
7 0.674 0.968 0.307 1.950
8 0.686 0.971 0.202 1.860
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 158.442
User time (sec): 157.234
System time (sec): 1.208
Elapsed time (sec): 158.608
Maximum memory used (kb): 891116.
Average memory used (kb): N/A
Minor page faults: 170561
Major page faults: 0
Voluntary context switches: 2756