./iterations/neb0_image08_iter266_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 08:55:10
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 0.473 0.219 0.494- 6 1.64 5 1.65
2 0.589 0.455 0.426- 8 1.64 6 1.64
3 0.316 0.352 0.670- 5 1.64 7 1.65
4 0.367 0.573 0.525- 7 1.64 8 1.65
5 0.332 0.216 0.578- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.613 0.295 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.299 0.515 0.663- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.509 0.596 0.445- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.100 0.670- 5 1.49
10 0.221 0.209 0.479- 5 1.49
11 0.664 0.232 0.327- 6 1.49
12 0.711 0.279 0.565- 6 1.49
13 0.154 0.552 0.659- 7 1.49
14 0.368 0.571 0.783- 7 1.49
15 0.314 0.916 0.475- 18 0.74
16 0.474 0.652 0.312- 8 1.48
17 0.596 0.688 0.524- 8 1.49
18 0.277 0.852 0.483- 15 0.74
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)
0.473266810 0.219301740 0.493586170
0.588510620 0.454784160 0.426319380
0.315597500 0.351829600 0.669936020
0.366856260 0.572976130 0.525314780
0.332078980 0.216430940 0.577995570
0.613169770 0.294578500 0.453133220
0.298812520 0.515449420 0.663082730
0.508753710 0.596496130 0.445309600
0.334335100 0.099734890 0.669965650
0.221036410 0.208741570 0.478849860
0.663508900 0.232475180 0.327246970
0.711235390 0.279041460 0.564802760
0.154437270 0.551502990 0.658534520
0.367730490 0.571348060 0.782917700
0.313606720 0.916277670 0.475397250
0.474137070 0.651606300 0.311881710
0.595611040 0.688244970 0.523530790
0.277401620 0.851698170 0.483253060
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)
0.47326681 0.21930174 0.49358617
0.58851062 0.45478416 0.42631938
0.31559750 0.35182960 0.66993602
0.36685626 0.57297613 0.52531478
0.33207898 0.21643094 0.57799557
0.61316977 0.29457850 0.45313322
0.29881252 0.51544942 0.66308273
0.50875371 0.59649613 0.44530960
0.33433510 0.09973489 0.66996565
0.22103641 0.20874157 0.47884986
0.66350890 0.23247518 0.32724697
0.71123539 0.27904146 0.56480276
0.15443727 0.55150299 0.65853452
0.36773049 0.57134806 0.78291770
0.31360672 0.91627767 0.47539725
0.47413707 0.65160630 0.31188171
0.59561104 0.68824497 0.52353079
0.27740162 0.85169817 0.48325306
position of ions in cartesian coordinates (Angst):
4.73266810 2.19301740 4.93586170
5.88510620 4.54784160 4.26319380
3.15597500 3.51829600 6.69936020
3.66856260 5.72976130 5.25314780
3.32078980 2.16430940 5.77995570
6.13169770 2.94578500 4.53133220
2.98812520 5.15449420 6.63082730
5.08753710 5.96496130 4.45309600
3.34335100 0.99734890 6.69965650
2.21036410 2.08741570 4.78849860
6.63508900 2.32475180 3.27246970
7.11235390 2.79041460 5.64802760
1.54437270 5.51502990 6.58534520
3.67730490 5.71348060 7.82917700
3.13606720 9.16277670 4.75397250
4.74137070 6.51606300 3.11881710
5.95611040 6.88244970 5.23530790
2.77401620 8.51698170 4.83253060
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
Maximum index for augmentation-charges 4066 (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) : 0.3742660E+03 (-0.1428294E+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 = 1078.90557919
-Hartree energ DENC = -2870.00187238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07737599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00355867
eigenvalues EBANDS = -267.44342791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.26603155 eV
energy without entropy = 374.26247288 energy(sigma->0) = 374.26484533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702329E+03 (-0.3579118E+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 = 1078.90557919
-Hartree energ DENC = -2870.00187238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07737599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00203070
eigenvalues EBANDS = -637.67483195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.03309954 eV
energy without entropy = 4.03106884 energy(sigma->0) = 4.03242264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1007623E+03 (-0.1004362E+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 = 1078.90557919
-Hartree energ DENC = -2870.00187238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07737599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01465939
eigenvalues EBANDS = -738.44977864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72921846 eV
energy without entropy = -96.74387785 energy(sigma->0) = -96.73410492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4538906E+01 (-0.4526389E+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 = 1078.90557919
-Hartree energ DENC = -2870.00187238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07737599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01728975
eigenvalues EBANDS = -742.99131528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26812474 eV
energy without entropy = -101.28541449 energy(sigma->0) = -101.27388799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8765783E-01 (-0.8760971E-01)
number of electron 49.9999905 magnetization
augmentation part 2.7058154 magnetization
Broyden mixing:
rms(total) = 0.22738E+01 rms(broyden)= 0.22729E+01
rms(prec ) = 0.27773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -2870.00187238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07737599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01697817
eigenvalues EBANDS = -743.07866153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35578256 eV
energy without entropy = -101.37276074 energy(sigma->0) = -101.36144196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8698776E+01 (-0.3105527E+01)
number of electron 49.9999919 magnetization
augmentation part 2.1368293 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -2972.17934467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92573078
PAW double counting = 3159.14028096 -3097.53879480
entropy T*S EENTRO = 0.01926816
eigenvalues EBANDS = -637.56487736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65700655 eV
energy without entropy = -92.67627471 energy(sigma->0) = -92.66342927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8641574E+00 (-0.1720896E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0508860 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1131 1.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -2998.65233491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11123185
PAW double counting = 4875.90795647 -4814.43559678
entropy T*S EENTRO = 0.01665516
eigenvalues EBANDS = -612.28149137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79284918 eV
energy without entropy = -91.80950434 energy(sigma->0) = -91.79840090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3743868E+00 (-0.5348852E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0689805 magnetization
Broyden mixing:
rms(total) = 0.16254E+00 rms(broyden)= 0.16253E+00
rms(prec ) = 0.22102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.1964 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3014.24940649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41668288
PAW double counting = 5647.37434037 -5585.91547452
entropy T*S EENTRO = 0.01459846
eigenvalues EBANDS = -597.59993350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41846242 eV
energy without entropy = -91.43306088 energy(sigma->0) = -91.42332857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8070726E-01 (-0.1327853E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0715636 magnetization
Broyden mixing:
rms(total) = 0.42063E-01 rms(broyden)= 0.42042E-01
rms(prec ) = 0.84397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.4594 1.0985 1.0985 1.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3029.88563847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41735626
PAW double counting = 5948.66459114 -5887.25791260
entropy T*S EENTRO = 0.01435751
eigenvalues EBANDS = -582.83123938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33775516 eV
energy without entropy = -91.35211266 energy(sigma->0) = -91.34254099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8092693E-02 (-0.4627742E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0606017 magnetization
Broyden mixing:
rms(total) = 0.30575E-01 rms(broyden)= 0.30563E-01
rms(prec ) = 0.52697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
2.5073 2.5073 0.9580 1.1732 1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3039.95255746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81346248
PAW double counting = 5960.41611529 -5899.02494248
entropy T*S EENTRO = 0.01478029
eigenvalues EBANDS = -573.13725097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32966247 eV
energy without entropy = -91.34444275 energy(sigma->0) = -91.33458923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5000188E-02 (-0.1546587E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0689795 magnetization
Broyden mixing:
rms(total) = 0.15920E-01 rms(broyden)= 0.15911E-01
rms(prec ) = 0.30345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
2.8444 1.9860 1.9860 0.9431 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3040.84000738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70043453
PAW double counting = 5874.82675297 -5813.38504379
entropy T*S EENTRO = 0.01474865
eigenvalues EBANDS = -572.19227802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33466265 eV
energy without entropy = -91.34941130 energy(sigma->0) = -91.33957887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2731665E-02 (-0.2963060E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0688568 magnetization
Broyden mixing:
rms(total) = 0.11361E-01 rms(broyden)= 0.11361E-01
rms(prec ) = 0.19244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8372
3.8632 2.5384 2.1363 1.1673 1.1673 0.9409 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3043.88588926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80917414
PAW double counting = 5898.35394047 -5836.91226999
entropy T*S EENTRO = 0.01471485
eigenvalues EBANDS = -569.25779492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33739432 eV
energy without entropy = -91.35210917 energy(sigma->0) = -91.34229927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3776377E-02 (-0.2883347E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0647551 magnetization
Broyden mixing:
rms(total) = 0.58571E-02 rms(broyden)= 0.58508E-02
rms(prec ) = 0.95796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
4.2827 2.5076 2.1923 1.4842 0.9768 1.0061 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3045.82678599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84154393
PAW double counting = 5904.26097349 -5842.82379108
entropy T*S EENTRO = 0.01479822
eigenvalues EBANDS = -567.34863965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34117070 eV
energy without entropy = -91.35596892 energy(sigma->0) = -91.34610344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3291126E-02 (-0.1007257E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0667975 magnetization
Broyden mixing:
rms(total) = 0.29958E-02 rms(broyden)= 0.29932E-02
rms(prec ) = 0.51169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
5.7326 2.6989 2.4295 1.7686 1.1152 1.1152 0.9180 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3045.89975056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82157474
PAW double counting = 5901.53890198 -5840.09767856
entropy T*S EENTRO = 0.01485949
eigenvalues EBANDS = -567.26309930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34446182 eV
energy without entropy = -91.35932131 energy(sigma->0) = -91.34941499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1340437E-02 (-0.1936752E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0662934 magnetization
Broyden mixing:
rms(total) = 0.19073E-02 rms(broyden)= 0.19067E-02
rms(prec ) = 0.32015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9457
6.0655 2.7534 2.1310 2.1310 0.9556 0.9556 1.1501 1.1501 1.0825 1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3046.19267227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83010902
PAW double counting = 5904.91149918 -5843.47321333
entropy T*S EENTRO = 0.01485531
eigenvalues EBANDS = -566.97711055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34580226 eV
energy without entropy = -91.36065757 energy(sigma->0) = -91.35075403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.9598649E-03 (-0.1456736E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0663574 magnetization
Broyden mixing:
rms(total) = 0.10666E-02 rms(broyden)= 0.10655E-02
rms(prec ) = 0.18475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0334
6.8783 3.2746 2.5245 2.0461 1.4191 1.1439 1.1439 0.9543 0.9543 1.0140
1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3046.09970769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82192409
PAW double counting = 5901.14538796 -5839.70562913
entropy T*S EENTRO = 0.01480166
eigenvalues EBANDS = -567.06426939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34676212 eV
energy without entropy = -91.36156378 energy(sigma->0) = -91.35169601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4572115E-03 (-0.4301812E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0661979 magnetization
Broyden mixing:
rms(total) = 0.11365E-02 rms(broyden)= 0.11363E-02
rms(prec ) = 0.15215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9642
7.0319 3.3519 2.5338 2.0955 1.6159 1.1422 1.1422 0.9592 0.9592 0.9430
0.9430 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3046.13283333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82379405
PAW double counting = 5902.35965301 -5840.92043124
entropy T*S EENTRO = 0.01480893
eigenvalues EBANDS = -567.03294114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34721934 eV
energy without entropy = -91.36202826 energy(sigma->0) = -91.35215564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1025542E-03 (-0.1039867E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0662436 magnetization
Broyden mixing:
rms(total) = 0.57947E-03 rms(broyden)= 0.57932E-03
rms(prec ) = 0.82640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0877
7.4427 4.1840 2.5572 2.5572 1.7738 1.1113 1.1113 1.1571 1.1571 1.1697
1.0176 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3046.11057734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82266398
PAW double counting = 5901.47211958 -5840.03266878
entropy T*S EENTRO = 0.01482524
eigenvalues EBANDS = -567.05441496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34732189 eV
energy without entropy = -91.36214713 energy(sigma->0) = -91.35226364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1539669E-03 (-0.2821893E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0662355 magnetization
Broyden mixing:
rms(total) = 0.51367E-03 rms(broyden)= 0.51317E-03
rms(prec ) = 0.66195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
7.5711 4.3847 2.5959 2.5044 1.8755 1.1193 1.1193 1.1554 1.1554 1.1451
0.9681 0.9681 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3046.08130769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82151848
PAW double counting = 5900.84232108 -5839.40284903
entropy T*S EENTRO = 0.01483839
eigenvalues EBANDS = -567.08272747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34747586 eV
energy without entropy = -91.36231425 energy(sigma->0) = -91.35242199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1289268E-04 (-0.2241993E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0661922 magnetization
Broyden mixing:
rms(total) = 0.28815E-03 rms(broyden)= 0.28812E-03
rms(prec ) = 0.38132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
7.7284 4.5525 2.6362 2.5446 1.9106 1.2758 1.2758 1.1159 1.1159 1.1470
1.1470 1.1825 0.9573 0.9573 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3046.09692493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82248749
PAW double counting = 5901.31473150 -5839.87542593
entropy T*S EENTRO = 0.01482966
eigenvalues EBANDS = -567.06791694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34748875 eV
energy without entropy = -91.36231841 energy(sigma->0) = -91.35243197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1839978E-04 (-0.5667956E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0661079 magnetization
Broyden mixing:
rms(total) = 0.24999E-03 rms(broyden)= 0.24957E-03
rms(prec ) = 0.32461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0271
7.8817 4.7934 2.8708 2.5147 1.9802 1.9802 1.2110 1.2110 1.1231 1.1231
1.0056 1.0056 0.9528 0.9528 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3046.10542925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82299494
PAW double counting = 5901.44241742 -5840.00324644
entropy T*S EENTRO = 0.01482000
eigenvalues EBANDS = -567.05979421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34750715 eV
energy without entropy = -91.36232715 energy(sigma->0) = -91.35244715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6620995E-05 (-0.1198817E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0661079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.90557919
-Hartree energ DENC = -3046.09987175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82265554
PAW double counting = 5901.34682472 -5839.90758475
entropy T*S EENTRO = 0.01482374
eigenvalues EBANDS = -567.06509166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34751377 eV
energy without entropy = -91.36233751 energy(sigma->0) = -91.35245502
--------------------------------------------------------------------------------------------------------
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 -79.6997 2 -79.7279 3 -79.7070 4 -79.7496 5 -93.1535
6 -93.1618 7 -93.1662 8 -93.1538 9 -39.6960 10 -39.6594
11 -39.6399 12 -39.6167 13 -39.7082 14 -39.7029 15 -40.4966
16 -39.6915 17 -39.6834 18 -40.4945
E-fermi : -5.7035 XC(G=0): -2.5979 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3323 2.00000
2 -23.8035 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.035 -0.021 -0.000 0.044 0.026 0.000
-16.766 20.573 0.044 0.027 0.000 -0.056 -0.034 -0.001
-0.035 0.044 -10.245 0.010 -0.037 12.655 -0.014 0.050
-0.021 0.027 0.010 -10.249 0.060 -0.014 12.660 -0.081
-0.000 0.000 -0.037 0.060 -10.356 0.050 -0.081 12.803
0.044 -0.056 12.655 -0.014 0.050 -15.551 0.018 -0.067
0.026 -0.034 -0.014 12.660 -0.081 0.018 -15.558 0.108
0.000 -0.001 0.050 -0.081 12.803 -0.067 0.108 -15.750
total augmentation occupancy for first ion, spin component: 1
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0.001 0.001 0.074 -0.116 2.486 0.051 -0.082 0.426
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0.000 0.000 0.051 -0.082 0.426 0.014 -0.023 0.081
------------------------ 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 262.36437 1230.23892 -413.69977 -52.02473 -65.02265 -698.40089
Hartree 929.97872 1677.03515 439.07940 -42.23182 -43.80318 -454.43315
E(xc) -204.50065 -203.93137 -204.94617 0.05707 -0.05551 -0.59510
Local -1768.33320 -3463.18091 -618.98472 96.63264 106.37706 1129.79813
n-local 14.57158 13.58062 15.44499 -0.53367 0.07144 0.93936
augment 7.57224 7.01657 8.07830 0.01740 0.06123 0.72439
Kinetic 747.75058 728.99457 764.33788 -1.65265 2.33157 21.60595
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0633087 -2.7134085 -3.1570477 0.2642286 -0.0400470 -0.3612998
in kB -4.9079637 -4.3473615 -5.0581503 0.4233411 -0.0641624 -0.5788663
external PRESSURE = -4.7711585 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.180E+03 0.637E+02 0.314E+02 -.194E+03 -.723E+02 0.651E-01 0.142E+02 0.865E+01 0.606E-05 -.381E-03 -.203E-03
-.166E+03 -.518E+02 0.114E+03 0.177E+03 0.550E+02 -.123E+03 -.109E+02 -.334E+01 0.906E+01 0.601E-04 0.123E-03 -.244E-03
0.947E+02 0.561E+02 -.188E+03 -.944E+02 -.616E+02 0.208E+03 -.340E+00 0.547E+01 -.192E+02 -.127E-03 0.259E-05 0.397E-04
0.105E+03 -.147E+03 0.463E+02 -.120E+03 0.154E+03 -.580E+02 0.144E+02 -.659E+01 0.117E+02 0.146E-03 0.295E-03 0.410E-04
0.112E+03 0.141E+03 -.159E+02 -.114E+03 -.144E+03 0.157E+02 0.253E+01 0.237E+01 0.101E+00 0.284E-03 -.354E-03 -.304E-03
-.165E+03 0.862E+02 0.398E+02 0.168E+03 -.880E+02 -.399E+02 -.293E+01 0.185E+01 -.286E-01 -.406E-03 0.457E-03 -.814E-04
0.101E+03 -.974E+02 -.134E+03 -.102E+03 0.993E+02 0.136E+03 0.113E+01 -.194E+01 -.189E+01 -.330E-05 0.411E-03 0.149E-03
-.662E+02 -.156E+03 0.742E+02 0.673E+02 0.159E+03 -.750E+02 -.112E+01 -.309E+01 0.799E+00 0.291E-03 -.455E-03 -.112E-03
0.871E+01 0.404E+02 -.317E+02 -.867E+01 -.429E+02 0.337E+02 -.538E-01 0.252E+01 -.199E+01 -.461E-05 -.597E-04 -.745E-05
0.439E+02 0.165E+02 0.285E+02 -.462E+02 -.167E+02 -.306E+02 0.234E+01 0.165E+00 0.211E+01 0.248E-04 -.249E-04 0.809E-05
-.280E+02 0.246E+02 0.410E+02 0.291E+02 -.258E+02 -.436E+02 -.107E+01 0.133E+01 0.268E+01 -.210E-04 0.108E-05 -.289E-04
-.435E+02 0.133E+02 -.287E+02 0.455E+02 -.136E+02 0.310E+02 -.206E+01 0.333E+00 -.234E+01 -.178E-04 0.280E-04 0.121E-04
0.496E+02 -.183E+02 -.113E+02 -.527E+02 0.191E+02 0.112E+02 0.309E+01 -.772E+00 0.106E+00 0.143E-04 0.189E-04 0.618E-04
-.959E+01 -.245E+02 -.483E+02 0.110E+02 0.257E+02 0.508E+02 -.146E+01 -.118E+01 -.255E+01 -.329E-05 0.539E-04 0.335E-04
-.438E+00 -.146E+02 0.848E+01 0.304E+01 0.192E+02 -.907E+01 -.249E+01 -.444E+01 0.549E+00 0.418E-04 -.220E-04 0.305E-04
0.341E+01 -.274E+02 0.472E+02 -.414E+01 0.286E+02 -.501E+02 0.762E+00 -.120E+01 0.289E+01 0.316E-04 0.910E-05 -.127E-04
-.339E+02 -.379E+02 -.162E+02 0.358E+02 0.400E+02 0.179E+02 -.187E+01 -.196E+01 -.167E+01 -.574E-04 -.103E-04 -.201E-04
0.223E+02 0.860E+01 0.314E+01 -.249E+02 -.133E+02 -.259E+01 0.251E+01 0.447E+01 -.539E+00 0.811E-04 0.349E-04 0.290E-04
-----------------------------------------------------------------------------------------------
-.260E+01 -.818E+01 -.841E+01 -.533E-13 -.888E-14 0.551E-13 0.259E+01 0.817E+01 0.842E+01 0.341E-03 0.127E-03 -.609E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73267 2.19302 4.93586 -0.099163 -0.043633 0.046114
5.88511 4.54784 4.26319 0.076295 -0.135129 -0.038032
3.15598 3.51830 6.69936 -0.031835 0.000164 0.025546
3.66856 5.72976 5.25315 0.048249 0.098123 -0.045289
3.32079 2.16431 5.77996 0.086277 0.041546 -0.042531
6.13170 2.94579 4.53133 0.069894 0.014488 -0.046134
2.98813 5.15449 6.63083 -0.067603 -0.083254 0.093038
5.08754 5.96496 4.45310 -0.039100 -0.011075 -0.007131
3.34335 0.99735 6.69966 -0.014803 0.031557 -0.008694
2.21036 2.08742 4.78850 0.000933 -0.023721 0.039375
6.63509 2.32475 3.27247 -0.040874 0.064039 0.078464
7.11235 2.79041 5.64803 -0.050238 0.033270 -0.058189
1.54437 5.51503 6.58535 0.040648 -0.018766 0.026555
3.67730 5.71348 7.82918 -0.035132 0.004834 -0.046286
3.13607 9.16278 4.75397 0.112643 0.188541 -0.037881
4.74137 6.51606 3.11882 0.033324 -0.005391 -0.013690
5.95611 6.88245 5.23531 0.023972 0.048551 0.023831
2.77402 8.51698 4.83253 -0.113487 -0.204146 0.010936
-----------------------------------------------------------------------------------
total drift: -0.009030 -0.012705 0.003298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3475137698 eV
energy without entropy= -91.3623375083 energy(sigma->0) = -91.35245502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.233 2.982 0.004 4.219
3 1.237 2.972 0.005 4.213
4 1.237 2.974 0.005 4.216
5 0.672 0.953 0.305 1.930
6 0.670 0.951 0.308 1.929
7 0.673 0.957 0.305 1.936
8 0.673 0.957 0.308 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 155.677
User time (sec): 154.933
System time (sec): 0.744
Elapsed time (sec): 155.873
Maximum memory used (kb): 895740.
Average memory used (kb): N/A
Minor page faults: 137328
Major page faults: 0
Voluntary context switches: 2285