./iterations/neb0_image02_iter206_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 06:06:18
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 0.462 0.257 0.491- 6 1.63 5 1.64
2 0.529 0.488 0.369- 6 1.64 8 1.65
3 0.316 0.359 0.695- 5 1.64 7 1.65
4 0.265 0.612 0.603- 18 0.97 7 1.65
5 0.328 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.346 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.248 0.506 0.728- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.556 0.651 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.340 0.110 0.656- 5 1.49
10 0.209 0.241 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.684 0.376 0.537- 6 1.49
13 0.102 0.490 0.744- 7 1.48
14 0.315 0.555 0.852- 7 1.49
15 0.430 0.716 0.315- 8 1.49
16 0.665 0.681 0.263- 8 1.49
17 0.592 0.704 0.495- 8 1.50
18 0.340 0.673 0.597- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.461880770 0.257387700 0.491142590
0.529040570 0.488270650 0.368520120
0.316278020 0.359348780 0.695495700
0.265360340 0.611556620 0.602623470
0.327931730 0.239564120 0.583799380
0.584490290 0.346167920 0.429441340
0.248427060 0.505778330 0.728211680
0.555573460 0.650537380 0.359793270
0.340405230 0.110245540 0.655940040
0.208776580 0.241283910 0.494658540
0.644093750 0.267831840 0.318675480
0.683566120 0.375783660 0.536625110
0.101712950 0.489955490 0.743775380
0.315026750 0.554883600 0.851847170
0.429629360 0.716409970 0.315210700
0.665169100 0.680852180 0.262932970
0.592416310 0.704144140 0.494997080
0.340307760 0.672516140 0.597368060
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)
0.46188077 0.25738770 0.49114259
0.52904057 0.48827065 0.36852012
0.31627802 0.35934878 0.69549570
0.26536034 0.61155662 0.60262347
0.32793173 0.23956412 0.58379938
0.58449029 0.34616792 0.42944134
0.24842706 0.50577833 0.72821168
0.55557346 0.65053738 0.35979327
0.34040523 0.11024554 0.65594004
0.20877658 0.24128391 0.49465854
0.64409375 0.26783184 0.31867548
0.68356612 0.37578366 0.53662511
0.10171295 0.48995549 0.74377538
0.31502675 0.55488360 0.85184717
0.42962936 0.71640997 0.31521070
0.66516910 0.68085218 0.26293297
0.59241631 0.70414414 0.49499708
0.34030776 0.67251614 0.59736806
position of ions in cartesian coordinates (Angst):
4.61880770 2.57387700 4.91142590
5.29040570 4.88270650 3.68520120
3.16278020 3.59348780 6.95495700
2.65360340 6.11556620 6.02623470
3.27931730 2.39564120 5.83799380
5.84490290 3.46167920 4.29441340
2.48427060 5.05778330 7.28211680
5.55573460 6.50537380 3.59793270
3.40405230 1.10245540 6.55940040
2.08776580 2.41283910 4.94658540
6.44093750 2.67831840 3.18675480
6.83566120 3.75783660 5.36625110
1.01712950 4.89955490 7.43775380
3.15026750 5.54883600 8.51847170
4.29629360 7.16409970 3.15210700
6.65169100 6.80852180 2.62932970
5.92416310 7.04144140 4.94997080
3.40307760 6.72516140 5.97368060
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3669518E+03 (-0.1429840E+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 = 855.04935679
-Hartree energ DENC = -2649.10774821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84755369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00401273
eigenvalues EBANDS = -271.56621269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.95178029 eV
energy without entropy = 366.94776757 energy(sigma->0) = 366.95044272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3648292E+03 (-0.3528326E+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 = 855.04935679
-Hartree energ DENC = -2649.10774821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84755369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227937
eigenvalues EBANDS = -636.39365668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.12260294 eV
energy without entropy = 2.12032357 energy(sigma->0) = 2.12184315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9777297E+02 (-0.9744245E+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 = 855.04935679
-Hartree energ DENC = -2649.10774821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84755369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02087523
eigenvalues EBANDS = -734.18522202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65036653 eV
energy without entropy = -95.67124176 energy(sigma->0) = -95.65732494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4601683E+01 (-0.4591070E+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 = 855.04935679
-Hartree energ DENC = -2649.10774821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84755369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02848371
eigenvalues EBANDS = -738.79451305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25204908 eV
energy without entropy = -100.28053279 energy(sigma->0) = -100.26154365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8983888E-01 (-0.8980064E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6732413 magnetization
Broyden mixing:
rms(total) = 0.22254E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2649.10774821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84755369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02811181
eigenvalues EBANDS = -738.88398003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34188796 eV
energy without entropy = -100.36999978 energy(sigma->0) = -100.35125857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8662432E+01 (-0.3094666E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1110598 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11724E+01
rms(prec ) = 0.13059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2752.35137690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62719925
PAW double counting = 3109.21059338 -3047.63006963
entropy T*S EENTRO = 0.02375437
eigenvalues EBANDS = -632.24406402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67945557 eV
energy without entropy = -91.70320994 energy(sigma->0) = -91.68737369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8219601E+00 (-0.1833003E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0227486 magnetization
Broyden mixing:
rms(total) = 0.48439E+00 rms(broyden)= 0.48432E+00
rms(prec ) = 0.59071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1437 1.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2778.75790522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73173390
PAW double counting = 4746.60448919 -4685.13791584
entropy T*S EENTRO = 0.02243586
eigenvalues EBANDS = -607.00484137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85749551 eV
energy without entropy = -90.87993137 energy(sigma->0) = -90.86497413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3813181E+00 (-0.5524052E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0462179 magnetization
Broyden mixing:
rms(total) = 0.16952E+00 rms(broyden)= 0.16951E+00
rms(prec ) = 0.23033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2025 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2793.57193126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96065922
PAW double counting = 5456.25305213 -5394.78752409
entropy T*S EENTRO = 0.02167375
eigenvalues EBANDS = -593.03661514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47617741 eV
energy without entropy = -90.49785116 energy(sigma->0) = -90.48340199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8601443E-01 (-0.1371072E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0498064 magnetization
Broyden mixing:
rms(total) = 0.42925E-01 rms(broyden)= 0.42902E-01
rms(prec ) = 0.85186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.3921 1.1077 1.1077 1.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2809.60076616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99872004
PAW double counting = 5769.94949931 -5708.53986720
entropy T*S EENTRO = 0.02135853
eigenvalues EBANDS = -577.90361548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39016298 eV
energy without entropy = -90.41152151 energy(sigma->0) = -90.39728249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5170546E-02 (-0.4958146E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0387829 magnetization
Broyden mixing:
rms(total) = 0.33107E-01 rms(broyden)= 0.33092E-01
rms(prec ) = 0.55045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.2483 2.2483 0.9201 1.1244 1.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2818.45813519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37545337
PAW double counting = 5808.51807589 -5747.12381654
entropy T*S EENTRO = 0.02105527
eigenvalues EBANDS = -569.40213322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38499243 eV
energy without entropy = -90.40604771 energy(sigma->0) = -90.39201086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3555374E-02 (-0.7785380E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0418148 magnetization
Broyden mixing:
rms(total) = 0.12325E-01 rms(broyden)= 0.12322E-01
rms(prec ) = 0.31662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
2.6595 2.0283 1.0798 1.0798 1.2072 1.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2818.98733452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30180694
PAW double counting = 5752.65301758 -5691.22389356
entropy T*S EENTRO = 0.02098800
eigenvalues EBANDS = -568.83764022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38854781 eV
energy without entropy = -90.40953581 energy(sigma->0) = -90.39554381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3041148E-02 (-0.6941418E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0456765 magnetization
Broyden mixing:
rms(total) = 0.13496E-01 rms(broyden)= 0.13487E-01
rms(prec ) = 0.23994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
2.6396 2.6396 0.9719 1.1446 1.1446 1.0387 1.0387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2821.49083358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37805166
PAW double counting = 5753.43088064 -5691.99000833
entropy T*S EENTRO = 0.02073126
eigenvalues EBANDS = -566.42491859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39158896 eV
energy without entropy = -90.41232021 energy(sigma->0) = -90.39849938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2625906E-02 (-0.1906744E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0437469 magnetization
Broyden mixing:
rms(total) = 0.82309E-02 rms(broyden)= 0.82288E-02
rms(prec ) = 0.15276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6440
3.3712 2.5287 2.0408 0.9277 1.0822 1.0822 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2822.50942067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37355105
PAW double counting = 5736.53378849 -5675.09055373
entropy T*S EENTRO = 0.02072733
eigenvalues EBANDS = -565.40681532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39421486 eV
energy without entropy = -90.41494219 energy(sigma->0) = -90.40112397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3179406E-02 (-0.1368966E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0424065 magnetization
Broyden mixing:
rms(total) = 0.69787E-02 rms(broyden)= 0.69763E-02
rms(prec ) = 0.10279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
4.2548 2.4360 2.4360 1.1564 1.1564 1.0512 0.8867 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.03582344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41565223
PAW double counting = 5748.02893318 -5686.58592130
entropy T*S EENTRO = 0.02061594
eigenvalues EBANDS = -563.92535886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39739427 eV
energy without entropy = -90.41801021 energy(sigma->0) = -90.40426625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1873391E-02 (-0.3272243E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0416291 magnetization
Broyden mixing:
rms(total) = 0.51540E-02 rms(broyden)= 0.51532E-02
rms(prec ) = 0.74343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
5.1874 2.6758 2.3754 1.4705 1.0526 1.0526 1.0829 1.0829 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.52328131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42740769
PAW double counting = 5750.05903364 -5688.61806930
entropy T*S EENTRO = 0.02055924
eigenvalues EBANDS = -563.44942560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39926766 eV
energy without entropy = -90.41982690 energy(sigma->0) = -90.40612074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1490163E-02 (-0.9980789E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0439356 magnetization
Broyden mixing:
rms(total) = 0.39396E-02 rms(broyden)= 0.39342E-02
rms(prec ) = 0.53943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8358
5.8823 2.7935 2.5854 1.7627 1.0198 1.0198 1.1329 1.1329 1.0079 0.9774
0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.37744449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40728499
PAW double counting = 5742.74257103 -5681.29678201
entropy T*S EENTRO = 0.02055643
eigenvalues EBANDS = -563.58145177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40075782 eV
energy without entropy = -90.42131426 energy(sigma->0) = -90.40760997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6782388E-03 (-0.1504213E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0435932 magnetization
Broyden mixing:
rms(total) = 0.24969E-02 rms(broyden)= 0.24966E-02
rms(prec ) = 0.31381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
6.1732 2.8922 2.2386 2.2386 1.0449 1.0449 1.1727 1.1727 1.0371 1.0371
0.9289 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.47163604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40942173
PAW double counting = 5745.54355156 -5684.09937727
entropy T*S EENTRO = 0.02057838
eigenvalues EBANDS = -563.48848240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40143606 eV
energy without entropy = -90.42201444 energy(sigma->0) = -90.40829552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3058863E-03 (-0.8233237E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0434101 magnetization
Broyden mixing:
rms(total) = 0.84511E-03 rms(broyden)= 0.84385E-03
rms(prec ) = 0.12298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
7.0532 3.5464 2.5441 2.2674 1.5077 1.0544 1.0544 1.1658 1.1658 1.0418
1.0418 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.41567604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40557622
PAW double counting = 5746.20017365 -5684.75561334
entropy T*S EENTRO = 0.02055763
eigenvalues EBANDS = -563.54126805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40174195 eV
energy without entropy = -90.42229958 energy(sigma->0) = -90.40859449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1730297E-03 (-0.3440666E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0430365 magnetization
Broyden mixing:
rms(total) = 0.65217E-03 rms(broyden)= 0.65126E-03
rms(prec ) = 0.86403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
7.2804 3.9361 2.6056 2.1922 1.5728 1.0628 1.0628 1.1236 1.1236 1.1130
1.1130 0.9658 0.8650 0.8194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.46075327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40831137
PAW double counting = 5748.53777229 -5687.09390353
entropy T*S EENTRO = 0.02055026
eigenvalues EBANDS = -563.49840008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40191498 eV
energy without entropy = -90.42246523 energy(sigma->0) = -90.40876506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3154347E-04 (-0.3239276E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0430450 magnetization
Broyden mixing:
rms(total) = 0.51432E-03 rms(broyden)= 0.51428E-03
rms(prec ) = 0.66763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
7.4571 4.1059 2.5157 2.5157 2.1321 1.0658 1.0658 1.4172 1.1837 1.1837
1.1169 1.1169 0.9204 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.45013437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40776017
PAW double counting = 5748.03665647 -5686.59262991
entropy T*S EENTRO = 0.02056180
eigenvalues EBANDS = -563.50866867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40194652 eV
energy without entropy = -90.42250832 energy(sigma->0) = -90.40880045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5785266E-04 (-0.1334066E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0431105 magnetization
Broyden mixing:
rms(total) = 0.31398E-03 rms(broyden)= 0.31368E-03
rms(prec ) = 0.40162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.7194 4.4755 2.7851 2.7851 2.0893 1.5933 1.0672 1.0672 1.0413 1.0413
1.1083 1.1083 0.9216 0.9216 0.8927 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.42970998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40709441
PAW double counting = 5746.79790450 -5685.35364052
entropy T*S EENTRO = 0.02057163
eigenvalues EBANDS = -563.52873239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40200437 eV
energy without entropy = -90.42257600 energy(sigma->0) = -90.40886158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4077716E-05 (-0.3163900E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0431105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.04935679
-Hartree energ DENC = -2824.42915321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40706094
PAW double counting = 5746.88098926 -5685.43668485
entropy T*S EENTRO = 0.02056056
eigenvalues EBANDS = -563.52928913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40200845 eV
energy without entropy = -90.42256901 energy(sigma->0) = -90.40886197
--------------------------------------------------------------------------------------------------------
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 -79.7184 2 -79.6915 3 -79.6216 4 -79.6467 5 -93.0998
6 -93.1058 7 -92.9544 8 -92.8390 9 -39.6706 10 -39.6363
11 -39.6400 12 -39.6511 13 -39.5509 14 -39.6266 15 -39.7719
16 -39.7881 17 -39.8317 18 -44.0233
E-fermi : -5.8032 XC(G=0): -2.6680 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2168 2.00000
2 -24.0211 2.00000
3 -23.6738 2.00000
4 -23.3549 2.00000
5 -14.1036 2.00000
6 -13.3717 2.00000
7 -12.6686 2.00000
8 -11.6310 2.00000
9 -10.5614 2.00000
10 -9.7452 2.00000
11 -9.4660 2.00000
12 -9.2851 2.00000
13 -9.0146 2.00000
14 -8.6128 2.00000
15 -8.4634 2.00000
16 -8.1846 2.00000
17 -7.9404 2.00000
18 -7.6530 2.00000
19 -7.1471 2.00000
20 -6.8230 2.00000
21 -6.7092 2.00000
22 -6.5364 2.00000
23 -6.4638 2.00003
24 -6.1473 2.03532
25 -5.9560 1.96063
26 -0.0745 0.00000
27 0.0881 0.00000
28 0.5274 0.00000
29 0.6051 0.00000
30 0.7181 0.00000
31 1.1219 0.00000
32 1.4018 0.00000
33 1.5077 0.00000
34 1.5381 0.00000
35 1.7184 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2174 2.00000
2 -24.0216 2.00000
3 -23.6743 2.00000
4 -23.3554 2.00000
5 -14.1038 2.00000
6 -13.3721 2.00000
7 -12.6690 2.00000
8 -11.6314 2.00000
9 -10.5610 2.00000
10 -9.7451 2.00000
11 -9.4685 2.00000
12 -9.2854 2.00000
13 -9.0143 2.00000
14 -8.6134 2.00000
15 -8.4634 2.00000
16 -8.1841 2.00000
17 -7.9412 2.00000
18 -7.6538 2.00000
19 -7.1497 2.00000
20 -6.8243 2.00000
21 -6.7100 2.00000
22 -6.5365 2.00000
23 -6.4670 2.00003
24 -6.1407 2.03818
25 -5.9626 1.97855
26 -0.0218 0.00000
27 0.1432 0.00000
28 0.5449 0.00000
29 0.6440 0.00000
30 0.7659 0.00000
31 0.8848 0.00000
32 1.2632 0.00000
33 1.4335 0.00000
34 1.6298 0.00000
35 1.7248 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2173 2.00000
2 -24.0216 2.00000
3 -23.6743 2.00000
4 -23.3554 2.00000
5 -14.1034 2.00000
6 -13.3719 2.00000
7 -12.6702 2.00000
8 -11.6316 2.00000
9 -10.5588 2.00000
10 -9.7461 2.00000
11 -9.4668 2.00000
12 -9.2874 2.00000
13 -9.0146 2.00000
14 -8.6125 2.00000
15 -8.4647 2.00000
16 -8.1864 2.00000
17 -7.9434 2.00000
18 -7.6520 2.00000
19 -7.1472 2.00000
20 -6.8235 2.00000
21 -6.7112 2.00000
22 -6.5403 2.00000
23 -6.4620 2.00003
24 -6.1482 2.03495
25 -5.9521 1.94903
26 -0.0554 0.00000
27 0.1409 0.00000
28 0.5130 0.00000
29 0.6243 0.00000
30 0.8709 0.00000
31 1.0120 0.00000
32 1.0696 0.00000
33 1.4326 0.00000
34 1.5821 0.00000
35 1.6834 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2172 2.00000
2 -24.0216 2.00000
3 -23.6743 2.00000
4 -23.3554 2.00000
5 -14.1039 2.00000
6 -13.3718 2.00000
7 -12.6691 2.00000
8 -11.6317 2.00000
9 -10.5613 2.00000
10 -9.7459 2.00000
11 -9.4668 2.00000
12 -9.2864 2.00000
13 -9.0140 2.00000
14 -8.6127 2.00000
15 -8.4638 2.00000
16 -8.1858 2.00000
17 -7.9414 2.00000
18 -7.6535 2.00000
19 -7.1490 2.00000
20 -6.8215 2.00000
21 -6.7098 2.00000
22 -6.5364 2.00000
23 -6.4662 2.00003
24 -6.1484 2.03486
25 -5.9567 1.96257
26 -0.0227 0.00000
27 0.1438 0.00000
28 0.5136 0.00000
29 0.6049 0.00000
30 0.7533 0.00000
31 1.0023 0.00000
32 1.1959 0.00000
33 1.4506 0.00000
34 1.5697 0.00000
35 1.6684 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2173 2.00000
2 -24.0216 2.00000
3 -23.6742 2.00000
4 -23.3554 2.00000
5 -14.1034 2.00000
6 -13.3719 2.00000
7 -12.6702 2.00000
8 -11.6314 2.00000
9 -10.5582 2.00000
10 -9.7455 2.00000
11 -9.4689 2.00000
12 -9.2871 2.00000
13 -9.0137 2.00000
14 -8.6124 2.00000
15 -8.4645 2.00000
16 -8.1857 2.00000
17 -7.9437 2.00000
18 -7.6519 2.00000
19 -7.1493 2.00000
20 -6.8238 2.00000
21 -6.7111 2.00000
22 -6.5394 2.00000
23 -6.4641 2.00003
24 -6.1408 2.03813
25 -5.9578 1.96565
26 -0.0102 0.00000
27 0.1720 0.00000
28 0.5626 0.00000
29 0.6915 0.00000
30 0.8202 0.00000
31 0.9690 0.00000
32 1.1647 0.00000
33 1.3067 0.00000
34 1.4999 0.00000
35 1.5981 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2174 2.00000
2 -24.0215 2.00000
3 -23.6743 2.00000
4 -23.3555 2.00000
5 -14.1035 2.00000
6 -13.3717 2.00000
7 -12.6703 2.00000
8 -11.6318 2.00000
9 -10.5584 2.00000
10 -9.7462 2.00000
11 -9.4671 2.00000
12 -9.2881 2.00000
13 -9.0133 2.00000
14 -8.6116 2.00000
15 -8.4648 2.00000
16 -8.1872 2.00000
17 -7.9439 2.00000
18 -7.6517 2.00000
19 -7.1484 2.00000
20 -6.8211 2.00000
21 -6.7108 2.00000
22 -6.5395 2.00000
23 -6.4637 2.00003
24 -6.1487 2.03472
25 -5.9519 1.94852
26 -0.0266 0.00000
27 0.1819 0.00000
28 0.5481 0.00000
29 0.6524 0.00000
30 0.8223 0.00000
31 1.0253 0.00000
32 1.1275 0.00000
33 1.2601 0.00000
34 1.5219 0.00000
35 1.6563 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2173 2.00000
2 -24.0215 2.00000
3 -23.6742 2.00000
4 -23.3555 2.00000
5 -14.1039 2.00000
6 -13.3718 2.00000
7 -12.6692 2.00000
8 -11.6315 2.00000
9 -10.5606 2.00000
10 -9.7454 2.00000
11 -9.4688 2.00000
12 -9.2861 2.00000
13 -9.0132 2.00000
14 -8.6124 2.00000
15 -8.4635 2.00000
16 -8.1849 2.00000
17 -7.9416 2.00000
18 -7.6536 2.00000
19 -7.1510 2.00000
20 -6.8221 2.00000
21 -6.7098 2.00000
22 -6.5361 2.00000
23 -6.4685 2.00003
24 -6.1408 2.03813
25 -5.9624 1.97802
26 0.0038 0.00000
27 0.1946 0.00000
28 0.5835 0.00000
29 0.6487 0.00000
30 0.7851 0.00000
31 0.9900 0.00000
32 1.2228 0.00000
33 1.3051 0.00000
34 1.4444 0.00000
35 1.6377 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2168 2.00000
2 -24.0212 2.00000
3 -23.6739 2.00000
4 -23.3550 2.00000
5 -14.1034 2.00000
6 -13.3715 2.00000
7 -12.6701 2.00000
8 -11.6313 2.00000
9 -10.5575 2.00000
10 -9.7455 2.00000
11 -9.4688 2.00000
12 -9.2875 2.00000
13 -9.0123 2.00000
14 -8.6111 2.00000
15 -8.4640 2.00000
16 -8.1859 2.00000
17 -7.9437 2.00000
18 -7.6511 2.00000
19 -7.1499 2.00000
20 -6.8211 2.00000
21 -6.7102 2.00000
22 -6.5386 2.00000
23 -6.4656 2.00003
24 -6.1403 2.03835
25 -5.9573 1.96416
26 0.0212 0.00000
27 0.2100 0.00000
28 0.5393 0.00000
29 0.6794 0.00000
30 0.9155 0.00000
31 1.0899 0.00000
32 1.1313 0.00000
33 1.3007 0.00000
34 1.3850 0.00000
35 1.5630 0.00000
--------------------------------------------------------------------------------------------------------
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
13.686 -16.770 -0.035 -0.015 0.005 0.044 0.019 -0.006
-16.770 20.578 0.045 0.019 -0.006 -0.056 -0.024 0.008
-0.035 0.045 -10.255 0.025 -0.046 12.668 -0.033 0.061
-0.015 0.019 0.025 -10.266 0.069 -0.033 12.683 -0.092
0.005 -0.006 -0.046 0.069 -10.338 0.061 -0.092 12.780
0.044 -0.056 12.668 -0.033 0.061 -15.568 0.045 -0.082
0.019 -0.024 -0.033 12.683 -0.092 0.045 -15.589 0.123
-0.006 0.008 0.061 -0.092 12.780 -0.082 0.123 -15.718
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.121 0.051 -0.017 0.049 0.021 -0.007
0.581 0.140 0.113 0.048 -0.016 0.022 0.009 -0.003
0.121 0.113 2.280 -0.049 0.092 0.284 -0.033 0.062
0.051 0.048 -0.049 2.313 -0.140 -0.033 0.302 -0.094
-0.017 -0.016 0.092 -0.140 2.449 0.062 -0.094 0.398
0.049 0.022 0.284 -0.033 0.062 0.040 -0.010 0.018
0.021 0.009 -0.033 0.302 -0.094 -0.010 0.046 -0.027
-0.007 -0.003 0.062 -0.094 0.398 0.018 -0.027 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 -24.80364 895.95059 -16.09970 0.64182 -157.28443 -602.05013
Hartree 726.98547 1331.63654 765.82021 -35.14173 -91.89242 -430.55985
E(xc) -204.25381 -203.54669 -204.41184 0.18959 -0.16474 -0.30988
Local -1281.83787 -2780.87846 -1342.61189 47.56090 241.72258 1019.21963
n-local 16.76735 16.70900 16.17791 0.25856 -0.34158 -0.34565
augment 7.23363 6.43161 8.09316 -0.79772 0.37260 0.49577
Kinetic 749.58978 723.43429 762.53174 -12.73922 7.65876 13.43870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7860161 -2.7300659 -2.9673667 -0.0278028 0.0707709 -0.1114070
in kB -4.4636919 -4.3740497 -4.7542476 -0.0445450 0.1133875 -0.1784937
external PRESSURE = -4.5306631 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
-----------------------------------------------------------------------------------------------
-.416E+02 0.164E+03 0.509E+02 0.436E+02 -.178E+03 -.570E+02 -.199E+01 0.143E+02 0.608E+01 0.175E-03 -.533E-04 0.522E-03
-.131E+02 -.408E+02 0.127E+03 -.306E+01 0.363E+02 -.137E+03 0.162E+02 0.444E+01 0.104E+02 0.984E-03 0.380E-03 0.348E-03
0.167E+02 0.681E+02 -.161E+03 -.587E+01 -.728E+02 0.177E+03 -.108E+02 0.465E+01 -.158E+02 0.210E-03 -.650E-03 0.453E-03
0.105E+03 -.144E+03 0.524E+02 -.134E+03 0.139E+03 -.750E+02 0.291E+02 0.449E+01 0.225E+02 -.835E-03 0.650E-03 -.345E-03
0.970E+02 0.144E+03 -.229E+01 -.997E+02 -.146E+03 0.197E+01 0.273E+01 0.240E+01 0.334E+00 -.944E-03 -.366E-04 0.125E-02
-.157E+03 0.610E+02 0.316E+02 0.161E+03 -.618E+02 -.317E+02 -.393E+01 0.788E+00 0.712E-01 0.135E-02 -.326E-03 0.137E-03
0.870E+02 -.487E+02 -.141E+03 -.888E+02 0.504E+02 0.143E+03 0.169E+01 -.169E+01 -.239E+01 0.946E-04 0.165E-03 -.579E-03
-.478E+02 -.142E+03 0.467E+02 0.481E+02 0.145E+03 -.469E+02 -.330E+00 -.309E+01 0.197E+00 0.117E-03 0.115E-02 0.452E-04
0.440E+01 0.451E+02 -.228E+02 -.413E+01 -.479E+02 0.243E+02 -.267E+00 0.277E+01 -.155E+01 -.759E-04 -.100E-03 0.108E-03
0.441E+02 0.166E+02 0.266E+02 -.467E+02 -.166E+02 -.285E+02 0.253E+01 -.354E-01 0.191E+01 -.105E-03 -.500E-04 0.959E-04
-.300E+02 0.281E+02 0.355E+02 0.313E+02 -.298E+02 -.380E+02 -.129E+01 0.170E+01 0.241E+01 0.916E-04 -.959E-04 -.251E-04
-.442E+02 -.280E+00 -.271E+02 0.464E+02 0.882E+00 0.294E+02 -.210E+01 -.615E+00 -.227E+01 0.907E-04 -.315E-04 0.631E-04
0.489E+02 -.557E+00 -.181E+02 -.521E+02 0.193E+00 0.184E+02 0.317E+01 0.317E+00 -.329E+00 -.715E-04 0.411E-05 -.811E-06
-.935E+01 -.190E+02 -.452E+02 0.108E+02 0.201E+02 0.478E+02 -.141E+01 -.102E+01 -.264E+01 0.136E-04 0.543E-04 0.476E-04
0.237E+02 -.292E+02 0.221E+02 -.264E+02 0.306E+02 -.231E+02 0.266E+01 -.138E+01 0.948E+00 0.326E-04 0.104E-03 0.320E-04
-.305E+02 -.192E+02 0.280E+02 0.328E+02 0.198E+02 -.299E+02 -.227E+01 -.636E+00 0.202E+01 -.720E-05 0.102E-03 -.160E-04
-.208E+02 -.285E+02 -.249E+02 0.216E+02 0.295E+02 0.276E+02 -.782E+00 -.109E+01 -.271E+01 -.337E-04 0.920E-04 0.253E-04
-.588E+02 -.758E+02 0.227E+01 0.653E+02 0.812E+02 -.287E+01 -.638E+01 -.540E+01 0.663E+00 -.546E-03 -.308E-03 0.475E-04
-----------------------------------------------------------------------------------------------
-.265E+02 -.210E+02 -.199E+02 -.284E-13 0.426E-13 -.653E-13 0.265E+02 0.209E+02 0.199E+02 0.541E-03 0.105E-02 0.221E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61881 2.57388 4.91143 -0.005169 -0.005205 -0.013784
5.29041 4.88271 3.68520 0.018720 -0.024112 -0.007842
3.16278 3.59349 6.95496 0.028725 -0.049444 -0.024321
2.65360 6.11557 6.02623 -0.098309 0.055560 -0.048110
3.27932 2.39564 5.83799 -0.009637 0.018351 0.016477
5.84490 3.46168 4.29441 0.027392 0.033218 -0.032483
2.48427 5.05778 7.28212 -0.033637 0.020186 0.014923
5.55573 6.50537 3.59793 -0.043095 0.055549 -0.013153
3.40405 1.10246 6.55940 0.006257 0.000792 0.017890
2.08777 2.41284 4.94659 -0.032667 -0.003417 -0.017893
6.44094 2.67832 3.18675 0.030961 -0.050641 -0.034691
6.83566 3.75784 5.36625 0.023051 -0.012903 0.047061
1.01713 4.89955 7.43775 -0.020422 -0.047135 0.023613
3.15027 5.54884 8.51847 0.006583 0.048700 0.003260
4.29629 7.16410 3.15211 -0.005564 -0.005918 -0.012837
6.65169 6.80852 2.62933 -0.009737 -0.005771 0.045210
5.92416 7.04144 4.94997 0.001233 -0.019951 -0.027964
3.40308 6.72516 5.97368 0.115314 -0.007859 0.064645
-----------------------------------------------------------------------------------
total drift: 0.005241 -0.002762 0.005467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4020084512 eV
energy without entropy= -90.4225690122 energy(sigma->0) = -90.40886197
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.983 0.005 4.221
2 1.235 2.973 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.243 2.951 0.010 4.205
5 0.671 0.959 0.309 1.938
6 0.670 0.961 0.311 1.943
7 0.675 0.963 0.301 1.939
8 0.687 0.979 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.045
User time (sec): 159.197
System time (sec): 0.848
Elapsed time (sec): 160.171
Maximum memory used (kb): 888760.
Average memory used (kb): N/A
Minor page faults: 158981
Major page faults: 0
Voluntary context switches: 3590