./iterations/neb0_image08_iter101_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 01:11:22
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 0.471 0.220 0.490- 6 1.64 5 1.64
2 0.562 0.460 0.401- 6 1.64 8 1.64
3 0.328 0.351 0.678- 7 1.64 5 1.65
4 0.370 0.583 0.545- 7 1.64 8 1.65
5 0.333 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.505 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.329 0.099 0.662- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.243 0.325- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.153 0.539 0.666- 7 1.49
14 0.357 0.570 0.801- 7 1.49
15 0.333 0.850 0.419- 18 0.76
16 0.474 0.683 0.332- 8 1.48
17 0.609 0.672 0.537- 8 1.49
18 0.306 0.816 0.481- 15 0.76
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)
0.471401350 0.219644570 0.489792500
0.561938390 0.459667490 0.401211920
0.328136130 0.351414810 0.677945690
0.369793400 0.583052320 0.544893560
0.332519900 0.220666450 0.577675340
0.602996400 0.307024430 0.444839950
0.299144250 0.513321500 0.675716450
0.505338320 0.604498730 0.453379910
0.329302920 0.099253200 0.662382410
0.217659630 0.227225760 0.483345890
0.663319690 0.243397080 0.325207210
0.697835910 0.313970530 0.559639330
0.152584800 0.538565790 0.665808150
0.356600200 0.570272920 0.800744860
0.332931330 0.849945130 0.418872680
0.473579730 0.682917200 0.332142600
0.608709520 0.671788920 0.536604310
0.306294250 0.815891120 0.480855220
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)
0.47140135 0.21964457 0.48979250
0.56193839 0.45966749 0.40121192
0.32813613 0.35141481 0.67794569
0.36979340 0.58305232 0.54489356
0.33251990 0.22066645 0.57767534
0.60299640 0.30702443 0.44483995
0.29914425 0.51332150 0.67571645
0.50533832 0.60449873 0.45337991
0.32930292 0.09925320 0.66238241
0.21765963 0.22722576 0.48334589
0.66331969 0.24339708 0.32520721
0.69783591 0.31397053 0.55963933
0.15258480 0.53856579 0.66580815
0.35660020 0.57027292 0.80074486
0.33293133 0.84994513 0.41887268
0.47357973 0.68291720 0.33214260
0.60870952 0.67178892 0.53660431
0.30629425 0.81589112 0.48085522
position of ions in cartesian coordinates (Angst):
4.71401350 2.19644570 4.89792500
5.61938390 4.59667490 4.01211920
3.28136130 3.51414810 6.77945690
3.69793400 5.83052320 5.44893560
3.32519900 2.20666450 5.77675340
6.02996400 3.07024430 4.44839950
2.99144250 5.13321500 6.75716450
5.05338320 6.04498730 4.53379910
3.29302920 0.99253200 6.62382410
2.17659630 2.27225760 4.83345890
6.63319690 2.43397080 3.25207210
6.97835910 3.13970530 5.59639330
1.52584800 5.38565790 6.65808150
3.56600200 5.70272920 8.00744860
3.32931330 8.49945130 4.18872680
4.73579730 6.82917200 3.32142600
6.08709520 6.71788920 5.36604310
3.06294250 8.15891120 4.80855220
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
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) : 0.3757725E+03 (-0.1428117E+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 = 1092.90006638
-Hartree energ DENC = -2883.75561740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19324493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00652197
eigenvalues EBANDS = -266.29657353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.77246034 eV
energy without entropy = 375.76593837 energy(sigma->0) = 375.77028635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3722292E+03 (-0.3591360E+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 = 1092.90006638
-Hartree energ DENC = -2883.75561740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19324493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00458291
eigenvalues EBANDS = -638.52380367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.54329114 eV
energy without entropy = 3.53870823 energy(sigma->0) = 3.54176350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003049E+03 (-0.9996486E+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 = 1092.90006638
-Hartree energ DENC = -2883.75561740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19324493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01537105
eigenvalues EBANDS = -738.83952004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76163709 eV
energy without entropy = -96.77700814 energy(sigma->0) = -96.76676077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4378495E+01 (-0.4368430E+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 = 1092.90006638
-Hartree energ DENC = -2883.75561740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19324493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02015308
eigenvalues EBANDS = -743.22279714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14013215 eV
energy without entropy = -101.16028524 energy(sigma->0) = -101.14684985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8717893E-01 (-0.8714086E-01)
number of electron 50.0000220 magnetization
augmentation part 2.6971118 magnetization
Broyden mixing:
rms(total) = 0.22706E+01 rms(broyden)= 0.22697E+01
rms(prec ) = 0.27725E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -2883.75561740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19324493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01978460
eigenvalues EBANDS = -743.30960758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22731108 eV
energy without entropy = -101.24709568 energy(sigma->0) = -101.23390595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8625813E+01 (-0.3077265E+01)
number of electron 50.0000185 magnetization
augmentation part 2.1294703 magnetization
Broyden mixing:
rms(total) = 0.11886E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -2985.54174751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99904938
PAW double counting = 3160.34100085 -3098.72973997
entropy T*S EENTRO = 0.01923743
eigenvalues EBANDS = -638.22451625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60149849 eV
energy without entropy = -92.62073592 energy(sigma->0) = -92.60791097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8656846E+00 (-0.1694241E+00)
number of electron 50.0000181 magnetization
augmentation part 2.0429910 magnetization
Broyden mixing:
rms(total) = 0.48053E+00 rms(broyden)= 0.48046E+00
rms(prec ) = 0.58481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1150 1.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3012.14122306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17423712
PAW double counting = 4882.87676761 -4821.39315870
entropy T*S EENTRO = 0.01666955
eigenvalues EBANDS = -612.80432398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73581387 eV
energy without entropy = -91.75248342 energy(sigma->0) = -91.74137039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3790251E+00 (-0.5569087E-01)
number of electron 50.0000183 magnetization
augmentation part 2.0626494 magnetization
Broyden mixing:
rms(total) = 0.16189E+00 rms(broyden)= 0.16188E+00
rms(prec ) = 0.22140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.1911 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3027.86132504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47360215
PAW double counting = 5656.40483684 -5594.93183670
entropy T*S EENTRO = 0.01501771
eigenvalues EBANDS = -597.99230135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35678882 eV
energy without entropy = -91.37180652 energy(sigma->0) = -91.36179472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8222552E-01 (-0.1300089E-01)
number of electron 50.0000183 magnetization
augmentation part 2.0647280 magnetization
Broyden mixing:
rms(total) = 0.42375E-01 rms(broyden)= 0.42353E-01
rms(prec ) = 0.86077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
2.4585 1.0974 1.0974 1.7089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3043.64277364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46896991
PAW double counting = 5958.99716145 -5897.57783885
entropy T*S EENTRO = 0.01487840
eigenvalues EBANDS = -583.07017813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27456329 eV
energy without entropy = -91.28944169 energy(sigma->0) = -91.27952276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9120947E-02 (-0.4660759E-02)
number of electron 50.0000182 magnetization
augmentation part 2.0539769 magnetization
Broyden mixing:
rms(total) = 0.30674E-01 rms(broyden)= 0.30662E-01
rms(prec ) = 0.53567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
2.4971 2.4971 0.9477 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3053.83488479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86986630
PAW double counting = 5974.71732682 -5913.31359916
entropy T*S EENTRO = 0.01519580
eigenvalues EBANDS = -573.25456489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26544235 eV
energy without entropy = -91.28063815 energy(sigma->0) = -91.27050761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4609552E-02 (-0.1352461E-02)
number of electron 50.0000182 magnetization
augmentation part 2.0613710 magnetization
Broyden mixing:
rms(total) = 0.15095E-01 rms(broyden)= 0.15087E-01
rms(prec ) = 0.30154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6667
2.7974 1.9721 1.9721 0.9472 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3055.02244106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76714108
PAW double counting = 5886.45097888 -5824.99913503
entropy T*S EENTRO = 0.01512652
eigenvalues EBANDS = -572.01693986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27005190 eV
energy without entropy = -91.28517842 energy(sigma->0) = -91.27509407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2968410E-02 (-0.3051555E-03)
number of electron 50.0000183 magnetization
augmentation part 2.0620867 magnetization
Broyden mixing:
rms(total) = 0.12047E-01 rms(broyden)= 0.12046E-01
rms(prec ) = 0.20144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
3.5530 2.5766 1.9486 1.0041 1.0041 1.1400 1.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3057.94775093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86623186
PAW double counting = 5907.78805327 -5846.33306697
entropy T*S EENTRO = 0.01505102
eigenvalues EBANDS = -569.19675614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27302031 eV
energy without entropy = -91.28807133 energy(sigma->0) = -91.27803731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3525187E-02 (-0.1444470E-03)
number of electron 50.0000182 magnetization
augmentation part 2.0595714 magnetization
Broyden mixing:
rms(total) = 0.46523E-02 rms(broyden)= 0.46491E-02
rms(prec ) = 0.92485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
4.2539 2.5060 2.2066 0.9407 1.1774 1.1774 1.1720 1.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3059.51987942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88178332
PAW double counting = 5908.15520209 -5846.70149291
entropy T*S EENTRO = 0.01508913
eigenvalues EBANDS = -567.64246528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27654549 eV
energy without entropy = -91.29163463 energy(sigma->0) = -91.28157520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3127169E-02 (-0.6625150E-04)
number of electron 50.0000182 magnetization
augmentation part 2.0586215 magnetization
Broyden mixing:
rms(total) = 0.38953E-02 rms(broyden)= 0.38930E-02
rms(prec ) = 0.61984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
5.3790 2.6614 2.3584 1.5249 0.9097 1.0920 1.0920 1.0596 1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.25021348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89588877
PAW double counting = 5916.37556036 -5854.92363538
entropy T*S EENTRO = 0.01513101
eigenvalues EBANDS = -566.92762152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27967266 eV
energy without entropy = -91.29480367 energy(sigma->0) = -91.28471633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1871316E-02 (-0.1933131E-04)
number of electron 50.0000182 magnetization
augmentation part 2.0580891 magnetization
Broyden mixing:
rms(total) = 0.41905E-02 rms(broyden)= 0.41901E-02
rms(prec ) = 0.55916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
6.1755 2.8137 2.3661 1.9257 1.1877 1.1877 0.9403 0.9403 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.50474399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90079570
PAW double counting = 5918.26302664 -5856.81308363
entropy T*S EENTRO = 0.01510967
eigenvalues EBANDS = -566.67786594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28154398 eV
energy without entropy = -91.29665364 energy(sigma->0) = -91.28658053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1282492E-02 (-0.3960637E-04)
number of electron 50.0000182 magnetization
augmentation part 2.0595793 magnetization
Broyden mixing:
rms(total) = 0.20121E-02 rms(broyden)= 0.20092E-02
rms(prec ) = 0.28182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
6.8466 3.1809 2.5436 1.9648 1.1562 1.1562 1.1656 0.9817 0.9327 1.0213
1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.30551771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88359794
PAW double counting = 5909.26940442 -5847.81594133
entropy T*S EENTRO = 0.01507534
eigenvalues EBANDS = -566.86466271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28282647 eV
energy without entropy = -91.29790181 energy(sigma->0) = -91.28785158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3807363E-03 (-0.7451720E-05)
number of electron 50.0000182 magnetization
augmentation part 2.0596292 magnetization
Broyden mixing:
rms(total) = 0.14404E-02 rms(broyden)= 0.14399E-02
rms(prec ) = 0.18685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9669
7.0149 3.2984 2.5841 2.1357 1.5129 1.1042 1.1042 1.1188 1.1188 0.9147
0.9147 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.31660874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88389806
PAW double counting = 5910.47873141 -5849.02587095
entropy T*S EENTRO = 0.01510074
eigenvalues EBANDS = -566.85367529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28320721 eV
energy without entropy = -91.29830794 energy(sigma->0) = -91.28824079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2557275E-03 (-0.4613802E-05)
number of electron 50.0000182 magnetization
augmentation part 2.0595073 magnetization
Broyden mixing:
rms(total) = 0.13020E-02 rms(broyden)= 0.13017E-02
rms(prec ) = 0.16158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0108
7.3132 4.0319 2.6272 2.4102 1.8022 1.1513 1.1513 1.0636 1.0636 0.8986
0.8986 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.28174217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88219669
PAW double counting = 5910.30135574 -5848.84850975
entropy T*S EENTRO = 0.01510483
eigenvalues EBANDS = -566.88708584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28346293 eV
energy without entropy = -91.29856776 energy(sigma->0) = -91.28849788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8785906E-04 (-0.1050007E-05)
number of electron 50.0000182 magnetization
augmentation part 2.0593326 magnetization
Broyden mixing:
rms(total) = 0.64942E-03 rms(broyden)= 0.64929E-03
rms(prec ) = 0.82728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9997
7.5590 4.2044 2.7141 2.3346 1.9133 1.0076 1.0076 1.1532 1.1532 1.0824
1.0824 0.9313 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.28380378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88272738
PAW double counting = 5911.11197922 -5849.65944611
entropy T*S EENTRO = 0.01509867
eigenvalues EBANDS = -566.88532376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28355079 eV
energy without entropy = -91.29864947 energy(sigma->0) = -91.28858369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3620775E-04 (-0.1728944E-05)
number of electron 50.0000182 magnetization
augmentation part 2.0592807 magnetization
Broyden mixing:
rms(total) = 0.34759E-03 rms(broyden)= 0.34671E-03
rms(prec ) = 0.46100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9906
7.7369 4.5305 2.6219 2.6219 1.7611 1.4978 0.9670 0.9670 1.1260 1.1260
1.1019 1.1019 0.9233 0.9233 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.29069244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88337806
PAW double counting = 5911.45712036 -5850.00465141
entropy T*S EENTRO = 0.01509144
eigenvalues EBANDS = -566.87905058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28358700 eV
energy without entropy = -91.29867844 energy(sigma->0) = -91.28861748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1871287E-04 (-0.3335957E-06)
number of electron 50.0000182 magnetization
augmentation part 2.0592686 magnetization
Broyden mixing:
rms(total) = 0.30617E-03 rms(broyden)= 0.30613E-03
rms(prec ) = 0.39096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
7.8363 4.6866 2.7508 2.5115 1.7951 1.7951 1.0046 1.0046 1.1810 1.1810
1.0775 1.0775 0.9439 0.9439 0.9018 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.28747151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88317552
PAW double counting = 5911.62721160 -5850.17481666
entropy T*S EENTRO = 0.01509370
eigenvalues EBANDS = -566.88201593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28360571 eV
energy without entropy = -91.29869941 energy(sigma->0) = -91.28863695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.9167325E-05 (-0.1744266E-06)
number of electron 50.0000182 magnetization
augmentation part 2.0592686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.90006638
-Hartree energ DENC = -3060.28945135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88331454
PAW double counting = 5911.79304901 -5850.34069251
entropy T*S EENTRO = 0.01509539
eigenvalues EBANDS = -566.88014754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28361488 eV
energy without entropy = -91.29871027 energy(sigma->0) = -91.28864668
--------------------------------------------------------------------------------------------------------
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 -79.6964 2 -79.6981 3 -79.7321 4 -79.7520 5 -93.1479
6 -93.1080 7 -93.1704 8 -93.1425 9 -39.7329 10 -39.6856
11 -39.6737 12 -39.6251 13 -39.6886 14 -39.6901 15 -40.3429
16 -39.7215 17 -39.6742 18 -40.3672
E-fermi : -5.7411 XC(G=0): -2.5858 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3380 2.00000
2 -23.8122 2.00000
3 -23.8010 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.053 0.026 -0.004 -0.067 -0.033 0.005
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-0.021 0.026 0.012 -10.253 0.062 -0.016 12.666 -0.083
0.003 -0.004 -0.039 0.062 -10.347 0.051 -0.083 12.791
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total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.147 0.070 -0.012 0.059 0.029 -0.005
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0.147 0.136 2.267 -0.028 0.076 0.280 -0.018 0.053
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-0.005 -0.002 0.053 -0.085 0.413 0.015 -0.024 0.077
------------------------ 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 86.02294 1233.19286 -226.31786 -58.37375 -54.32761 -728.40396
Hartree 796.21419 1685.89209 578.17788 -48.00370 -36.69702 -472.43069
E(xc) -204.65768 -204.08962 -204.78570 -0.03268 -0.09581 -0.65899
Local -1462.45004 -3479.49677 -937.40265 107.08291 87.53431 1175.93724
n-local 14.94878 14.83151 15.31776 -0.03744 0.12507 0.73868
augment 7.63677 6.94300 7.82840 -0.01325 0.06840 0.78063
Kinetic 751.93655 733.56762 756.43874 -1.24958 3.46343 24.18797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8154331 -1.6262525 -3.2103745 -0.6274930 0.0707848 0.1508746
in kB -4.5108231 -2.6055449 -5.1435892 -1.0053550 0.1134098 0.2417279
external PRESSURE = -4.0866524 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.190E+03 0.646E+02 0.370E+02 -.208E+03 -.730E+02 -.138E+01 0.171E+02 0.838E+01 -.286E-04 -.569E-04 0.881E-04
-.122E+03 -.442E+02 0.168E+03 0.125E+03 0.457E+02 -.188E+03 -.306E+01 -.151E+01 0.193E+02 0.136E-03 0.261E-03 -.642E-03
0.706E+02 0.644E+02 -.195E+03 -.657E+02 -.707E+02 0.215E+03 -.487E+01 0.632E+01 -.199E+02 -.319E-04 0.383E-04 0.499E-03
0.933E+02 -.151E+03 0.115E+02 -.106E+03 0.161E+03 -.194E+02 0.125E+02 -.933E+01 0.784E+01 -.103E-03 0.173E-03 0.255E-04
0.118E+03 0.141E+03 -.124E+02 -.121E+03 -.143E+03 0.122E+02 0.270E+01 0.210E+01 0.208E+00 -.286E-03 0.183E-03 0.461E-03
-.169E+03 0.781E+02 0.380E+02 0.172E+03 -.788E+02 -.379E+02 -.331E+01 0.626E+00 -.116E+00 0.121E-03 0.637E-03 -.275E-03
0.108E+03 -.871E+02 -.135E+03 -.109E+03 0.886E+02 0.138E+03 0.163E+01 -.147E+01 -.225E+01 0.173E-03 -.130E-03 -.718E-04
-.755E+02 -.155E+03 0.563E+02 0.778E+02 0.158E+03 -.573E+02 -.228E+01 -.280E+01 0.101E+01 -.697E-04 -.396E-03 -.403E-04
0.109E+02 0.420E+02 -.285E+02 -.110E+02 -.447E+02 0.304E+02 0.659E-01 0.265E+01 -.186E+01 -.471E-04 -.575E-04 0.622E-04
0.459E+02 0.142E+02 0.275E+02 -.484E+02 -.141E+02 -.296E+02 0.244E+01 -.134E+00 0.202E+01 -.609E-04 0.182E-05 0.213E-04
-.312E+02 0.247E+02 0.392E+02 0.325E+02 -.262E+02 -.418E+02 -.131E+01 0.136E+01 0.261E+01 0.483E-04 0.672E-05 -.932E-04
-.455E+02 0.743E+01 -.295E+02 0.475E+02 -.732E+01 0.319E+02 -.200E+01 -.146E+00 -.242E+01 0.599E-04 0.484E-04 0.502E-04
0.512E+02 -.150E+02 -.103E+02 -.543E+02 0.155E+02 0.101E+02 0.312E+01 -.539E+00 0.209E+00 -.320E-04 -.581E-05 0.535E-04
-.621E+01 -.237E+02 -.488E+02 0.743E+01 0.249E+02 0.514E+02 -.122E+01 -.121E+01 -.267E+01 0.133E-04 0.266E-04 0.506E-04
0.335E+01 -.207E+02 0.269E+02 -.173E+01 0.229E+02 -.309E+02 -.174E+01 -.224E+01 0.411E+01 0.419E-04 0.125E-04 0.293E-04
0.112E+01 -.321E+02 0.432E+02 -.187E+01 0.338E+02 -.459E+02 0.683E+00 -.172E+01 0.268E+01 0.235E-04 0.265E-04 -.484E-04
-.396E+02 -.328E+02 -.192E+02 0.419E+02 0.342E+02 0.210E+02 -.220E+01 -.144E+01 -.176E+01 -.109E-04 0.680E-05 0.132E-04
0.213E+02 -.100E+02 -.993E+01 -.231E+02 0.794E+01 0.139E+02 0.179E+01 0.228E+01 -.409E+01 0.465E-04 0.984E-05 0.449E-04
-----------------------------------------------------------------------------------------------
-.153E+01 -.993E+01 -.133E+02 0.604E-13 0.124E-13 -.959E-13 0.154E+01 0.992E+01 0.133E+02 -.682E-05 0.787E-03 0.228E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71401 2.19645 4.89793 -0.019820 -0.019721 -0.010699
5.61938 4.59667 4.01212 -0.013942 0.010623 -0.018999
3.28136 3.51415 6.77946 -0.006346 -0.023778 0.006438
3.69793 5.83052 5.44894 0.088985 0.018817 -0.126175
3.32520 2.20666 5.77675 0.053019 0.040953 -0.020413
6.02996 3.07024 4.44840 0.096714 -0.068495 -0.002983
2.99144 5.13322 6.75716 -0.050265 0.063888 0.070812
5.05338 6.04499 4.53380 -0.010281 -0.053805 0.094824
3.29303 0.99253 6.62382 -0.001185 -0.054630 0.024711
2.17660 2.27226 4.83346 -0.036610 -0.028173 -0.021439
6.63320 2.43397 3.25207 -0.008856 -0.075233 0.024397
6.97836 3.13971 5.59639 0.019995 -0.030584 0.002478
1.52585 5.38566 6.65808 0.054302 -0.012373 -0.013901
3.56600 5.70273 8.00745 -0.004841 -0.023393 -0.029650
3.32931 8.49945 4.18873 -0.120278 0.052628 0.149620
4.73580 6.82917 3.32143 -0.070026 -0.003538 -0.023980
6.08710 6.71789 5.36604 0.033514 0.019516 0.037613
3.06294 8.15891 4.80855 -0.004079 0.187299 -0.142652
-----------------------------------------------------------------------------------
total drift: 0.005069 -0.003522 0.004423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2836148819 eV
energy without entropy= -91.2987102689 energy(sigma->0) = -91.28864668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.215
2 1.237 2.976 0.005 4.218
3 1.238 2.968 0.005 4.212
4 1.235 2.975 0.005 4.215
5 0.673 0.957 0.304 1.935
6 0.672 0.960 0.309 1.940
7 0.673 0.956 0.306 1.935
8 0.674 0.958 0.305 1.936
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.573
User time (sec): 156.709
System time (sec): 0.864
Elapsed time (sec): 157.748
Maximum memory used (kb): 889452.
Average memory used (kb): N/A
Minor page faults: 173068
Major page faults: 0
Voluntary context switches: 3750