iterations/neb0_image05_iter108_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 01:30:57
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 0.470 0.228 0.491- 5 1.62 6 1.66
2 0.532 0.482 0.425- 6 1.62 8 1.71
3 0.324 0.357 0.672- 7 1.62 5 1.66
4 0.335 0.595 0.536- 18 0.99 7 1.71 8 2.11
5 0.331 0.224 0.573- 9 1.48 10 1.48 1 1.62 3 1.66
6 0.592 0.333 0.449- 11 1.49 12 1.51 2 1.62 1 1.66
7 0.287 0.514 0.679- 14 1.48 13 1.49 3 1.62 4 1.71
8 0.507 0.651 0.428- 17 1.49 16 1.50 15 1.59 2 1.71 4 2.11
9 0.328 0.103 0.659- 5 1.48
10 0.214 0.227 0.482- 5 1.48
11 0.649 0.279 0.322- 6 1.49
12 0.695 0.328 0.560- 6 1.51
13 0.140 0.537 0.681- 7 1.49
14 0.360 0.576 0.792- 7 1.48
15 0.411 0.777 0.439- 8 1.59
16 0.525 0.676 0.282- 8 1.50
17 0.606 0.698 0.529- 8 1.49
18 0.305 0.689 0.532- 4 0.99
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)
0.470434590 0.227596270 0.490880950
0.532262130 0.481829000 0.424798440
0.324363220 0.356698690 0.672113080
0.334973130 0.595488380 0.536412320
0.330876610 0.223501650 0.573379050
0.591844430 0.332653390 0.448902350
0.286660830 0.514219750 0.678604640
0.507296420 0.650525940 0.428481680
0.328227450 0.102731280 0.658791720
0.213845270 0.227395660 0.482259750
0.648753130 0.278539400 0.322356450
0.694514530 0.328188050 0.559639910
0.139841280 0.536697120 0.680786420
0.359525260 0.576310270 0.791742850
0.411167210 0.777169180 0.438738900
0.524621820 0.675532600 0.281701770
0.606206240 0.698301860 0.528992280
0.304672530 0.689139450 0.532475440
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)
0.47043459 0.22759627 0.49088095
0.53226213 0.48182900 0.42479844
0.32436322 0.35669869 0.67211308
0.33497313 0.59548838 0.53641232
0.33087661 0.22350165 0.57337905
0.59184443 0.33265339 0.44890235
0.28666083 0.51421975 0.67860464
0.50729642 0.65052594 0.42848168
0.32822745 0.10273128 0.65879172
0.21384527 0.22739566 0.48225975
0.64875313 0.27853940 0.32235645
0.69451453 0.32818805 0.55963991
0.13984128 0.53669712 0.68078642
0.35952526 0.57631027 0.79174285
0.41116721 0.77716918 0.43873890
0.52462182 0.67553260 0.28170177
0.60620624 0.69830186 0.52899228
0.30467253 0.68913945 0.53247544
position of ions in cartesian coordinates (Angst):
4.70434590 2.27596270 4.90880950
5.32262130 4.81829000 4.24798440
3.24363220 3.56698690 6.72113080
3.34973130 5.95488380 5.36412320
3.30876610 2.23501650 5.73379050
5.91844430 3.32653390 4.48902350
2.86660830 5.14219750 6.78604640
5.07296420 6.50525940 4.28481680
3.28227450 1.02731280 6.58791720
2.13845270 2.27395660 4.82259750
6.48753130 2.78539400 3.22356450
6.94514530 3.28188050 5.59639910
1.39841280 5.36697120 6.80786420
3.59525260 5.76310270 7.91742850
4.11167210 7.77169180 4.38738900
5.24621820 6.75532600 2.81701770
6.06206240 6.98301860 5.28992280
3.04672530 6.89139450 5.32475440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3727153E+03 (-0.1430199E+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 = 1128.47579813
-Hartree energ DENC = -2921.81048259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51101547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00560707
eigenvalues EBANDS = -267.18026131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.71528063 eV
energy without entropy = 372.72088770 energy(sigma->0) = 372.71714966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3690376E+03 (-0.3567407E+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 = 1128.47579813
-Hartree energ DENC = -2921.81048259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51101547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00451925
eigenvalues EBANDS = -636.22796443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67770383 eV
energy without entropy = 3.67318458 energy(sigma->0) = 3.67619741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9786433E+02 (-0.9750417E+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 = 1128.47579813
-Hartree energ DENC = -2921.81048259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51101547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184206
eigenvalues EBANDS = -734.09961663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.18662556 eV
energy without entropy = -94.19846762 energy(sigma->0) = -94.19057291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4609394E+01 (-0.4597384E+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 = 1128.47579813
-Hartree energ DENC = -2921.81048259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51101547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -738.70876645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79601983 eV
energy without entropy = -98.80761743 energy(sigma->0) = -98.79988570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9825507E-01 (-0.9820057E-01)
number of electron 49.9999972 magnetization
augmentation part 2.6588649 magnetization
Broyden mixing:
rms(total) = 0.21862E+01 rms(broyden)= 0.21852E+01
rms(prec ) = 0.26898E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -2921.81048259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51101547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -738.80702114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.89427490 eV
energy without entropy = -98.90587213 energy(sigma->0) = -98.89814065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8344969E+01 (-0.2868557E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1103750 magnetization
Broyden mixing:
rms(total) = 0.11219E+01 rms(broyden)= 0.11215E+01
rms(prec ) = 0.12627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3020.49373256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00864802
PAW double counting = 3058.47925369 -2996.80662907
entropy T*S EENTRO = 0.01207641
eigenvalues EBANDS = -636.85987157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54930575 eV
energy without entropy = -90.56138216 energy(sigma->0) = -90.55333122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8776561E+00 (-0.1798344E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0247335 magnetization
Broyden mixing:
rms(total) = 0.46889E+00 rms(broyden)= 0.46882E+00
rms(prec ) = 0.57821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.1287 1.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3046.36273043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09205608
PAW double counting = 4603.82933643 -4542.25852690
entropy T*S EENTRO = 0.01170594
eigenvalues EBANDS = -612.09444010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67164965 eV
energy without entropy = -89.68335559 energy(sigma->0) = -89.67555163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3900492E+00 (-0.6239049E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0445826 magnetization
Broyden mixing:
rms(total) = 0.15718E+00 rms(broyden)= 0.15717E+00
rms(prec ) = 0.22095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
2.1521 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3061.27493978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32357959
PAW double counting = 5293.28522539 -5231.70918411
entropy T*S EENTRO = 0.01161757
eigenvalues EBANDS = -598.02884840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28160041 eV
energy without entropy = -89.29321798 energy(sigma->0) = -89.28547293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8250808E-01 (-0.1255663E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0490628 magnetization
Broyden mixing:
rms(total) = 0.44822E-01 rms(broyden)= 0.44799E-01
rms(prec ) = 0.93255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
2.3744 1.1460 1.1460 1.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3076.25315297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24646728
PAW double counting = 5541.09178923 -5479.55883851
entropy T*S EENTRO = 0.01162278
eigenvalues EBANDS = -583.84792945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19909233 eV
energy without entropy = -89.21071510 energy(sigma->0) = -89.20296658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1162070E-01 (-0.5023222E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0372332 magnetization
Broyden mixing:
rms(total) = 0.34207E-01 rms(broyden)= 0.34193E-01
rms(prec ) = 0.61571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
2.3237 2.3237 0.9093 1.1350 1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3085.22016987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62406076
PAW double counting = 5592.79918176 -5531.28417625
entropy T*S EENTRO = 0.01164305
eigenvalues EBANDS = -575.22896040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18747162 eV
energy without entropy = -89.19911467 energy(sigma->0) = -89.19135264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1673945E-02 (-0.1204091E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0431391 magnetization
Broyden mixing:
rms(total) = 0.12484E-01 rms(broyden)= 0.12477E-01
rms(prec ) = 0.34030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
2.6725 2.2668 1.0156 1.0156 1.1383 1.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3086.82194539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56392612
PAW double counting = 5529.41875337 -5467.86252455
entropy T*S EENTRO = 0.01163740
eigenvalues EBANDS = -573.60994184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18914557 eV
energy without entropy = -89.20078297 energy(sigma->0) = -89.19302470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1661693E-02 (-0.3321706E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0435476 magnetization
Broyden mixing:
rms(total) = 0.12580E-01 rms(broyden)= 0.12578E-01
rms(prec ) = 0.24949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
2.7386 2.7386 0.9371 1.2645 1.2645 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3089.41043512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64265655
PAW double counting = 5534.70008475 -5473.13834994
entropy T*S EENTRO = 0.01164060
eigenvalues EBANDS = -571.10735342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19080726 eV
energy without entropy = -89.20244786 energy(sigma->0) = -89.19468746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.5690082E-02 (-0.2998296E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0417747 magnetization
Broyden mixing:
rms(total) = 0.73135E-02 rms(broyden)= 0.73097E-02
rms(prec ) = 0.13400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
3.7888 2.3362 2.3362 0.9286 1.1243 1.1243 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3091.27025370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65860406
PAW double counting = 5528.62432779 -5467.05677804
entropy T*S EENTRO = 0.01164811
eigenvalues EBANDS = -569.27499489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19649734 eV
energy without entropy = -89.20814545 energy(sigma->0) = -89.20038004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2692148E-02 (-0.8542735E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0411007 magnetization
Broyden mixing:
rms(total) = 0.54460E-02 rms(broyden)= 0.54451E-02
rms(prec ) = 0.89968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
4.5889 2.4487 2.4487 1.1942 1.1942 1.0184 0.9059 1.0502 1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.33814552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68932591
PAW double counting = 5536.08895006 -5474.52173032
entropy T*S EENTRO = 0.01164692
eigenvalues EBANDS = -568.24018587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19918949 eV
energy without entropy = -89.21083641 energy(sigma->0) = -89.20307180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2998708E-02 (-0.1030805E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0413505 magnetization
Broyden mixing:
rms(total) = 0.36704E-02 rms(broyden)= 0.36672E-02
rms(prec ) = 0.56416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
5.4139 2.6220 2.2012 1.4527 1.0475 1.0475 1.1336 1.1336 0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.55789188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68159895
PAW double counting = 5531.43108097 -5469.86440833
entropy T*S EENTRO = 0.01164457
eigenvalues EBANDS = -568.01516182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20218820 eV
energy without entropy = -89.21383277 energy(sigma->0) = -89.20606972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1032782E-02 (-0.1303843E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0416676 magnetization
Broyden mixing:
rms(total) = 0.24244E-02 rms(broyden)= 0.24241E-02
rms(prec ) = 0.37976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
6.1796 2.8174 2.3679 1.9258 1.0790 1.0790 0.9273 1.0757 1.0757 1.1401
1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.51207369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67352817
PAW double counting = 5530.48181887 -5468.91425269
entropy T*S EENTRO = 0.01164531
eigenvalues EBANDS = -568.05483627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20322098 eV
energy without entropy = -89.21486629 energy(sigma->0) = -89.20710275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1099341E-02 (-0.2012473E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0417834 magnetization
Broyden mixing:
rms(total) = 0.10209E-02 rms(broyden)= 0.10189E-02
rms(prec ) = 0.17694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9326
6.6372 3.1215 2.3364 2.2626 1.5468 1.0591 1.0591 1.1328 1.1328 0.9970
0.9970 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.55278555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67120027
PAW double counting = 5532.21318029 -5470.64597305
entropy T*S EENTRO = 0.01164607
eigenvalues EBANDS = -568.01253768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20432032 eV
energy without entropy = -89.21596639 energy(sigma->0) = -89.20820234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5055423E-03 (-0.4691793E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0416955 magnetization
Broyden mixing:
rms(total) = 0.61871E-03 rms(broyden)= 0.61847E-03
rms(prec ) = 0.95296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9691
7.1917 3.6771 2.5800 2.1980 1.0712 1.0712 1.3868 1.1177 1.1177 1.1546
1.1546 0.9325 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.53704358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67010802
PAW double counting = 5532.90040958 -5471.33359131
entropy T*S EENTRO = 0.01164578
eigenvalues EBANDS = -568.02730368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20482586 eV
energy without entropy = -89.21647164 energy(sigma->0) = -89.20870779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1397321E-03 (-0.1275128E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0417036 magnetization
Broyden mixing:
rms(total) = 0.35477E-03 rms(broyden)= 0.35459E-03
rms(prec ) = 0.53852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0004
7.2852 4.0589 2.5842 2.1035 1.8116 1.8116 1.0689 1.0689 1.1401 1.1401
0.9296 1.0385 0.9826 0.9826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.53556982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66980401
PAW double counting = 5533.03496432 -5471.46799559
entropy T*S EENTRO = 0.01164548
eigenvalues EBANDS = -568.02876332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20496560 eV
energy without entropy = -89.21661108 energy(sigma->0) = -89.20884742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.1009304E-03 (-0.1714494E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0416949 magnetization
Broyden mixing:
rms(total) = 0.39808E-03 rms(broyden)= 0.39788E-03
rms(prec ) = 0.52599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0069
7.5521 4.5223 2.6566 2.6566 1.9974 1.0665 1.0665 1.4244 0.9070 0.9651
0.9651 1.1101 1.1101 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.52490332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66968895
PAW double counting = 5532.75585418 -5471.18884164
entropy T*S EENTRO = 0.01164531
eigenvalues EBANDS = -568.03945933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20506653 eV
energy without entropy = -89.21671183 energy(sigma->0) = -89.20894829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1625673E-04 (-0.2277146E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0416656 magnetization
Broyden mixing:
rms(total) = 0.30834E-03 rms(broyden)= 0.30832E-03
rms(prec ) = 0.39792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
7.6592 4.6914 2.8552 2.5638 2.0275 1.2776 1.2776 1.0736 1.0736 1.4411
1.1178 1.1178 1.0152 1.0152 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.52792260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66989632
PAW double counting = 5532.78322588 -5471.21629979
entropy T*S EENTRO = 0.01164546
eigenvalues EBANDS = -568.03657738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20508278 eV
energy without entropy = -89.21672824 energy(sigma->0) = -89.20896460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.7537366E-05 (-0.3823865E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0416656 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.47579813
-Hartree energ DENC = -3092.53376869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67013825
PAW double counting = 5532.76867274 -5471.20184270
entropy T*S EENTRO = 0.01164565
eigenvalues EBANDS = -568.03088490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20509032 eV
energy without entropy = -89.21673597 energy(sigma->0) = -89.20897220
--------------------------------------------------------------------------------------------------------
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 -79.5272 2 -79.0487 3 -80.0982 4 -80.9167 5 -93.1950
6 -92.8339 7 -93.7025 8 -92.7634 9 -39.8013 10 -39.7716
11 -39.3129 12 -39.3086 13 -40.2005 14 -40.1990 15 -38.4864
16 -38.9322 17 -39.3229 18 -44.5627
E-fermi : -4.9526 XC(G=0): -2.5956 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3146 2.00000
2 -24.2860 2.00000
3 -23.6237 2.00000
4 -22.9097 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
13.652 -16.726 -0.045 -0.023 0.016 0.056 0.028 -0.020
-16.726 20.522 0.057 0.029 -0.020 -0.072 -0.036 0.025
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-0.023 0.029 0.015 -10.215 0.058 -0.019 12.613 -0.078
0.016 -0.020 -0.044 0.058 -10.307 0.059 -0.078 12.735
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0.028 -0.036 -0.019 12.613 -0.078 0.026 -15.491 0.105
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total augmentation occupancy for first ion, spin component: 1
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0.157 0.146 2.286 -0.033 0.081 0.294 -0.021 0.060
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-0.023 -0.010 0.060 -0.080 0.406 0.017 -0.022 0.075
------------------------ 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 66.98282 1355.47981 -293.98895 -94.01879 -120.05987 -672.62513
Hartree 815.32823 1718.69150 558.49788 -53.92312 -80.11274 -469.04754
E(xc) -204.20222 -203.19521 -204.51034 -0.03844 -0.19575 -0.63585
Local -1468.36812 -3615.31448 -861.40059 141.56232 195.88740 1125.14829
n-local 13.54930 15.75563 14.92094 -2.54018 0.66331 2.78641
augment 8.01043 5.68648 8.29356 0.81772 0.11152 0.35242
Kinetic 759.09138 710.85564 768.25992 8.88958 3.75376 12.40563
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0751224 -4.5075667 -2.3945168 0.7490834 0.0476332 -1.6157643
in kB -3.3247141 -7.2219211 -3.8364406 1.2001644 0.0763168 -2.5887409
external PRESSURE = -4.7943586 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
-----------------------------------------------------------------------------------------------
-.562E+02 0.198E+03 0.695E+02 0.626E+02 -.217E+03 -.787E+02 -.624E+01 0.183E+02 0.902E+01 0.336E-03 -.101E-02 -.829E-03
-.100E+03 -.404E+02 0.124E+03 0.936E+02 0.431E+02 -.131E+03 0.677E+01 -.244E+01 0.712E+01 -.627E-03 0.408E-03 -.635E-03
0.651E+02 0.695E+02 -.191E+03 -.580E+02 -.779E+02 0.208E+03 -.717E+01 0.848E+01 -.174E+02 0.181E-04 -.712E-04 -.401E-04
0.103E+03 -.103E+03 0.330E+02 -.918E+02 0.823E+02 -.518E+02 -.114E+02 0.202E+02 0.192E+02 0.322E-03 -.621E-03 -.102E-02
0.120E+03 0.148E+03 -.120E+02 -.121E+03 -.150E+03 0.108E+02 0.140E+01 0.264E+01 0.132E+01 0.546E-03 -.360E-03 -.715E-03
-.176E+03 0.647E+02 0.446E+02 0.179E+03 -.650E+02 -.455E+02 -.318E+01 0.188E+00 0.964E+00 -.821E-03 0.435E-03 -.325E-03
0.984E+02 -.809E+02 -.141E+03 -.101E+03 0.818E+02 0.145E+03 0.214E+01 -.869E+00 -.350E+01 0.781E-04 0.601E-03 -.444E-03
-.569E+02 -.145E+03 0.612E+02 0.640E+02 0.153E+03 -.648E+02 -.730E+01 -.751E+01 0.340E+01 -.143E-03 -.879E-03 -.126E-03
0.105E+02 0.424E+02 -.279E+02 -.105E+02 -.451E+02 0.298E+02 0.380E-01 0.266E+01 -.186E+01 0.856E-05 -.126E-03 -.200E-04
0.457E+02 0.164E+02 0.274E+02 -.483E+02 -.164E+02 -.294E+02 0.252E+01 -.665E-01 0.197E+01 -.549E-04 -.306E-04 -.115E-03
-.309E+02 0.207E+02 0.418E+02 0.321E+02 -.218E+02 -.445E+02 -.119E+01 0.115E+01 0.269E+01 0.195E-04 -.718E-04 -.103E-03
-.460E+02 0.805E+01 -.269E+02 0.479E+02 -.803E+01 0.289E+02 -.205E+01 0.117E+00 -.220E+01 0.747E-04 -.173E-04 0.167E-04
0.513E+02 -.124E+02 -.152E+02 -.546E+02 0.129E+02 0.154E+02 0.318E+01 -.464E+00 -.241E-01 -.110E-03 0.289E-04 0.496E-05
-.108E+02 -.242E+02 -.484E+02 0.124E+02 0.255E+02 0.510E+02 -.162E+01 -.135E+01 -.249E+01 0.511E-04 0.102E-03 0.105E-03
0.877E+01 -.438E+02 0.138E+02 -.973E+01 0.455E+02 -.138E+02 0.114E+01 -.204E+01 0.651E-01 0.281E-04 0.157E-04 -.448E-04
-.994E+01 -.217E+02 0.464E+02 0.106E+02 0.221E+02 -.493E+02 -.258E+00 -.544E+00 0.294E+01 0.298E-04 0.288E-05 -.200E-04
-.379E+02 -.291E+02 -.214E+02 0.402E+02 0.301E+02 0.234E+02 -.201E+01 -.104E+01 -.209E+01 -.281E-04 0.201E-04 -.538E-04
0.456E+02 -.975E+02 0.305E+01 -.480E+02 0.105E+03 -.373E+01 0.229E+01 -.757E+01 0.568E+00 0.145E-03 -.386E-03 -.421E-04
-----------------------------------------------------------------------------------------------
0.230E+02 -.299E+02 -.197E+02 0.924E-13 0.171E-12 0.266E-14 -.230E+02 0.298E+02 0.197E+02 -.128E-03 -.196E-02 -.441E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70435 2.27596 4.90881 0.242914 0.018180 -0.197484
5.32262 4.81829 4.24798 -0.001350 0.289210 0.114890
3.24363 3.56699 6.72113 -0.060093 0.063793 -0.021317
3.34973 5.95488 5.36412 -0.213563 -0.138547 0.389097
3.30877 2.23502 5.73379 -0.067475 0.034698 0.109352
5.91844 3.32653 4.48902 0.070463 -0.056155 0.007799
2.86661 5.14220 6.78605 -0.066943 0.058335 0.009399
5.07296 6.50526 4.28482 -0.244483 0.159575 -0.269264
3.28227 1.02731 6.58792 -0.008016 -0.047772 0.102693
2.13845 2.27396 4.82260 -0.059732 0.005154 -0.102432
6.48753 2.78539 3.22356 0.017711 0.055800 0.021460
6.94515 3.28188 5.59640 -0.211458 0.134894 -0.204623
1.39841 5.36697 6.80786 -0.056634 -0.025402 0.156553
3.59525 5.76310 7.91743 -0.034382 -0.018863 0.087910
4.11167 7.77169 4.38739 0.173756 -0.337232 -0.006703
5.24622 6.75533 2.81702 0.390737 -0.103699 0.020009
6.06206 6.98302 5.28992 0.209508 -0.065575 -0.099545
3.04673 6.89139 5.32475 -0.080960 -0.026395 -0.117796
-----------------------------------------------------------------------------------
total drift: 0.002494 -0.014494 0.008649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2050903195 eV
energy without entropy= -89.2167359734 energy(sigma->0) = -89.20897220
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.975 0.005 4.217
2 1.233 2.970 0.004 4.207
3 1.236 2.975 0.005 4.217
4 1.252 2.944 0.010 4.206
5 0.675 0.965 0.309 1.949
6 0.667 0.949 0.309 1.924
7 0.679 0.957 0.287 1.922
8 0.660 0.890 0.215 1.766
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.149 0.000 0.000 0.149
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.146 0.006 0.000 0.153
--------------------------------------------------
tot 9.15 15.63 1.14 25.93
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.421
User time (sec): 158.069
System time (sec): 1.352
Elapsed time (sec): 159.728
Maximum memory used (kb): 884096.
Average memory used (kb): N/A
Minor page faults: 173978
Major page faults: 0
Voluntary context switches: 5058