./iterations/neb0_image07_iter176_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 04:41:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.240 0.494- 5 1.64 6 1.64
2 0.599 0.464 0.419- 6 1.64 8 1.65
3 0.304 0.348 0.682- 7 1.65 5 1.65
4 0.353 0.543 0.506- 8 1.65 7 1.65
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.617 0.304 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.510 0.655- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.495 0.591 0.437- 16 1.49 17 1.49 4 1.65 2 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.213 0.479- 5 1.49
11 0.665 0.236 0.328- 6 1.49
12 0.713 0.283 0.563- 6 1.49
13 0.148 0.549 0.657- 7 1.48
14 0.369 0.584 0.757- 7 1.48
15 0.347 0.902 0.497- 18 0.76
16 0.460 0.647 0.304- 8 1.49
17 0.561 0.691 0.526- 8 1.49
18 0.317 0.843 0.532- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471349860 0.240330420 0.493672850
0.599475930 0.464279960 0.419099010
0.304174740 0.348144430 0.682375410
0.353368380 0.543245380 0.506128580
0.332449680 0.222349010 0.579168720
0.616598720 0.304005800 0.451264060
0.290686980 0.510184370 0.655092780
0.495077780 0.590746790 0.437393610
0.345166930 0.100279650 0.662688810
0.222051540 0.212957670 0.478919540
0.664795330 0.236467360 0.328018310
0.712757920 0.282545630 0.563465020
0.147632600 0.548775490 0.657144930
0.368745260 0.584152830 0.757087850
0.347317050 0.902481210 0.496632230
0.460491290 0.647303200 0.304470520
0.560513380 0.691300760 0.526212800
0.317432620 0.842967870 0.532222780
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)
0.47134986 0.24033042 0.49367285
0.59947593 0.46427996 0.41909901
0.30417474 0.34814443 0.68237541
0.35336838 0.54324538 0.50612858
0.33244968 0.22234901 0.57916872
0.61659872 0.30400580 0.45126406
0.29068698 0.51018437 0.65509278
0.49507778 0.59074679 0.43739361
0.34516693 0.10027965 0.66268881
0.22205154 0.21295767 0.47891954
0.66479533 0.23646736 0.32801831
0.71275792 0.28254563 0.56346502
0.14763260 0.54877549 0.65714493
0.36874526 0.58415283 0.75708785
0.34731705 0.90248121 0.49663223
0.46049129 0.64730320 0.30447052
0.56051338 0.69130076 0.52621280
0.31743262 0.84296787 0.53222278
position of ions in cartesian coordinates (Angst):
4.71349860 2.40330420 4.93672850
5.99475930 4.64279960 4.19099010
3.04174740 3.48144430 6.82375410
3.53368380 5.43245380 5.06128580
3.32449680 2.22349010 5.79168720
6.16598720 3.04005800 4.51264060
2.90686980 5.10184370 6.55092780
4.95077780 5.90746790 4.37393610
3.45166930 1.00279650 6.62688810
2.22051540 2.12957670 4.78919540
6.64795330 2.36467360 3.28018310
7.12757920 2.82545630 5.63465020
1.47632600 5.48775490 6.57144930
3.68745260 5.84152830 7.57087850
3.47317050 9.02481210 4.96632230
4.60491290 6.47303200 3.04470520
5.60513380 6.91300760 5.26212800
3.17432620 8.42967870 5.32222780
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1334
Maximum index for augmentation-charges 4060 (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) : 0.3711645E+03 (-0.1432095E+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 = 1108.39961700
-Hartree energ DENC = -2900.11740412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16489790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00069739
eigenvalues EBANDS = -270.00811306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.16451310 eV
energy without entropy = 371.16381571 energy(sigma->0) = 371.16428064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679440E+03 (-0.3553101E+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 = 1108.39961700
-Hartree energ DENC = -2900.11740412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16489790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00765240
eigenvalues EBANDS = -637.95902485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22055632 eV
energy without entropy = 3.21290392 energy(sigma->0) = 3.21800552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9948785E+02 (-0.9916446E+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 = 1108.39961700
-Hartree energ DENC = -2900.11740412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16489790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454932
eigenvalues EBANDS = -737.45376774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26728965 eV
energy without entropy = -96.28183897 energy(sigma->0) = -96.27213943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4750291E+01 (-0.4738569E+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 = 1108.39961700
-Hartree energ DENC = -2900.11740412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16489790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771885
eigenvalues EBANDS = -742.20722806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01758044 eV
energy without entropy = -101.03529929 energy(sigma->0) = -101.02348672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9881458E-01 (-0.9874755E-01)
number of electron 49.9999983 magnetization
augmentation part 2.6883504 magnetization
Broyden mixing:
rms(total) = 0.22593E+01 rms(broyden)= 0.22584E+01
rms(prec ) = 0.27600E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -2900.11740412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16489790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01746275
eigenvalues EBANDS = -742.30578654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11639502 eV
energy without entropy = -101.13385777 energy(sigma->0) = -101.12221594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8565966E+01 (-0.3045656E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1223616 magnetization
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.13174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
1.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3001.14214909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95133898
PAW double counting = 3147.21761919 -3085.58777533
entropy T*S EENTRO = 0.02074363
eigenvalues EBANDS = -638.04497467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55042909 eV
energy without entropy = -92.57117272 energy(sigma->0) = -92.55734363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8478892E+00 (-0.1718868E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0363175 magnetization
Broyden mixing:
rms(total) = 0.47817E+00 rms(broyden)= 0.47810E+00
rms(prec ) = 0.58151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1141 1.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3027.50620224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11287892
PAW double counting = 4853.28215815 -4791.77283762
entropy T*S EENTRO = 0.01807985
eigenvalues EBANDS = -612.87138509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70253984 eV
energy without entropy = -91.72061969 energy(sigma->0) = -91.70856645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3692204E+00 (-0.5263679E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0555245 magnetization
Broyden mixing:
rms(total) = 0.16338E+00 rms(broyden)= 0.16337E+00
rms(prec ) = 0.22202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.1998 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3042.95525037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39277553
PAW double counting = 5613.14620321 -5551.64618174
entropy T*S EENTRO = 0.01573612
eigenvalues EBANDS = -598.32137039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33331943 eV
energy without entropy = -91.34905555 energy(sigma->0) = -91.33856481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8095117E-01 (-0.1307491E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0581555 magnetization
Broyden mixing:
rms(total) = 0.41916E-01 rms(broyden)= 0.41895E-01
rms(prec ) = 0.84527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
2.4312 1.1004 1.1004 1.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3058.68201015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38883809
PAW double counting = 5913.04375612 -5851.59718145
entropy T*S EENTRO = 0.01544491
eigenvalues EBANDS = -583.45598399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25236827 eV
energy without entropy = -91.26781318 energy(sigma->0) = -91.25751657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.8354322E-02 (-0.4305471E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0475233 magnetization
Broyden mixing:
rms(total) = 0.29796E-01 rms(broyden)= 0.29785E-01
rms(prec ) = 0.52799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
2.4913 2.4913 0.9561 1.1683 1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3068.36691025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76766765
PAW double counting = 5928.30120339 -5866.86960614
entropy T*S EENTRO = 0.01603227
eigenvalues EBANDS = -574.12716907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24401394 eV
energy without entropy = -91.26004621 energy(sigma->0) = -91.24935803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4220653E-02 (-0.1197322E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0544303 magnetization
Broyden mixing:
rms(total) = 0.13705E-01 rms(broyden)= 0.13697E-01
rms(prec ) = 0.29349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
2.7889 1.9040 1.9040 0.9599 1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3069.79856836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68467006
PAW double counting = 5849.70947770 -5788.23174166
entropy T*S EENTRO = 0.01614413
eigenvalues EBANDS = -572.66298466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24823460 eV
energy without entropy = -91.26437872 energy(sigma->0) = -91.25361597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2946534E-02 (-0.2742490E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0540969 magnetization
Broyden mixing:
rms(total) = 0.94423E-02 rms(broyden)= 0.94415E-02
rms(prec ) = 0.18327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7782
3.5884 2.5304 2.0552 1.1550 1.1550 0.9662 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3072.81515016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78961717
PAW double counting = 5869.37134355 -5807.89307352
entropy T*S EENTRO = 0.01611990
eigenvalues EBANDS = -569.75480626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25118113 eV
energy without entropy = -91.26730103 energy(sigma->0) = -91.25655443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3739033E-02 (-0.1252214E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0528760 magnetization
Broyden mixing:
rms(total) = 0.48788E-02 rms(broyden)= 0.48771E-02
rms(prec ) = 0.92880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
3.8859 2.5141 2.0697 0.9321 1.1877 1.1877 1.1957 1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3074.40131405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79626742
PAW double counting = 5862.65487470 -5801.17356673
entropy T*S EENTRO = 0.01619369
eigenvalues EBANDS = -568.18214340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25492016 eV
energy without entropy = -91.27111386 energy(sigma->0) = -91.26031806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.3194609E-02 (-0.6424825E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0531901 magnetization
Broyden mixing:
rms(total) = 0.35546E-02 rms(broyden)= 0.35527E-02
rms(prec ) = 0.60630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
5.1659 2.4790 2.4790 0.9091 1.1279 1.2031 1.2031 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3074.85922581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79685381
PAW double counting = 5867.82818277 -5806.34781808
entropy T*S EENTRO = 0.01634106
eigenvalues EBANDS = -567.72721671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25811477 eV
energy without entropy = -91.27445583 energy(sigma->0) = -91.26356179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1340802E-02 (-0.2613096E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0520895 magnetization
Broyden mixing:
rms(total) = 0.32270E-02 rms(broyden)= 0.32259E-02
rms(prec ) = 0.47486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
5.7409 2.7081 2.2438 1.8071 1.1159 1.1159 0.9156 0.9156 1.0417 1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3075.24208415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80985070
PAW double counting = 5873.61366699 -5812.13669492
entropy T*S EENTRO = 0.01632709
eigenvalues EBANDS = -567.35528950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25945557 eV
energy without entropy = -91.27578267 energy(sigma->0) = -91.26489794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1105687E-02 (-0.1723299E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0524559 magnetization
Broyden mixing:
rms(total) = 0.12694E-02 rms(broyden)= 0.12682E-02
rms(prec ) = 0.22907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9767
6.7126 3.1213 2.5153 2.0190 1.1642 1.1642 1.1462 0.9385 0.9385 1.0121
1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3075.15635697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79893164
PAW double counting = 5869.03061769 -5807.55224284
entropy T*S EENTRO = 0.01629131
eigenvalues EBANDS = -567.43257029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26056126 eV
energy without entropy = -91.27685258 energy(sigma->0) = -91.26599170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.7246888E-03 (-0.7400962E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0528905 magnetization
Broyden mixing:
rms(total) = 0.11735E-02 rms(broyden)= 0.11730E-02
rms(prec ) = 0.16336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0223
7.0489 3.4729 2.4058 2.4058 1.5927 1.0896 1.0896 1.1248 1.1248 0.9945
0.9945 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3075.11693853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79484365
PAW double counting = 5867.89293582 -5806.41360964
entropy T*S EENTRO = 0.01629155
eigenvalues EBANDS = -567.46957700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26128595 eV
energy without entropy = -91.27757750 energy(sigma->0) = -91.26671647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3093138E-03 (-0.4457008E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0528776 magnetization
Broyden mixing:
rms(total) = 0.81141E-03 rms(broyden)= 0.81092E-03
rms(prec ) = 0.10576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
7.2958 4.0866 2.5662 2.5662 1.7747 1.0416 1.0416 1.1598 1.1598 1.0762
1.0762 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3075.08544986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79341130
PAW double counting = 5867.63550492 -5806.15607227
entropy T*S EENTRO = 0.01631269
eigenvalues EBANDS = -567.50007024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26159526 eV
energy without entropy = -91.27790795 energy(sigma->0) = -91.26703283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8246332E-04 (-0.8983213E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0527588 magnetization
Broyden mixing:
rms(total) = 0.41794E-03 rms(broyden)= 0.41783E-03
rms(prec ) = 0.54741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0168
7.6249 4.2902 2.6993 2.3292 1.9466 1.0713 1.0713 1.1591 1.1591 1.0776
1.0776 0.9498 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3075.09855034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79447122
PAW double counting = 5868.04693912 -5806.56772047
entropy T*S EENTRO = 0.01630117
eigenvalues EBANDS = -567.48788663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26167773 eV
energy without entropy = -91.27797890 energy(sigma->0) = -91.26711145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2130455E-04 (-0.8470188E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0526097 magnetization
Broyden mixing:
rms(total) = 0.26201E-03 rms(broyden)= 0.26147E-03
rms(prec ) = 0.36076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
7.8412 4.4870 2.6852 2.4286 1.7901 1.0707 1.0707 1.4996 1.2171 1.2171
1.1348 1.1348 0.9148 0.9148 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3075.11292386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79556231
PAW double counting = 5868.48778561 -5807.00875978
entropy T*S EENTRO = 0.01629606
eigenvalues EBANDS = -567.47442756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26169903 eV
energy without entropy = -91.27799509 energy(sigma->0) = -91.26713105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2395319E-04 (-0.2810633E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0526540 magnetization
Broyden mixing:
rms(total) = 0.75583E-04 rms(broyden)= 0.75525E-04
rms(prec ) = 0.11772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0346
7.9619 4.8347 2.8156 2.6218 2.1260 1.8069 1.0692 1.0692 1.1541 1.1541
1.1089 1.1089 0.9742 0.9742 0.9376 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3075.09553728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79462527
PAW double counting = 5868.40590991 -5806.92672445
entropy T*S EENTRO = 0.01630126
eigenvalues EBANDS = -567.49106590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26172298 eV
energy without entropy = -91.27802425 energy(sigma->0) = -91.26715674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.7450981E-05 (-0.1384282E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0526540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39961700
-Hartree energ DENC = -3075.09748131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79473296
PAW double counting = 5868.43419664 -5806.95503804
entropy T*S EENTRO = 0.01630105
eigenvalues EBANDS = -567.48920993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26173044 eV
energy without entropy = -91.27803149 energy(sigma->0) = -91.26716412
--------------------------------------------------------------------------------------------------------
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 -79.6942 2 -79.7202 3 -79.7105 4 -79.7946 5 -93.1265
6 -93.1682 7 -93.1954 8 -93.1715 9 -39.6461 10 -39.6049
11 -39.6780 12 -39.6615 13 -39.8130 14 -39.8104 15 -40.5416
16 -39.7208 17 -39.6359 18 -40.5432
E-fermi : -5.7325 XC(G=0): -2.5783 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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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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
13.684 -16.767 -0.022 -0.021 -0.004 0.028 0.027 0.004
-16.767 20.574 0.028 0.027 0.004 -0.036 -0.034 -0.006
-0.022 0.028 -10.237 0.012 -0.039 12.644 -0.016 0.053
-0.021 0.027 0.012 -10.249 0.062 -0.016 12.660 -0.083
-0.004 0.004 -0.039 0.062 -10.356 0.053 -0.083 12.803
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0.027 -0.034 -0.016 12.660 -0.083 0.021 -15.558 0.112
0.004 -0.006 0.053 -0.083 12.803 -0.071 0.112 -15.750
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.078 0.073 0.010 0.032 0.029 0.004
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0.073 0.069 -0.034 2.290 -0.119 -0.018 0.286 -0.085
0.010 0.011 0.080 -0.119 2.496 0.054 -0.085 0.430
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0.004 0.002 0.054 -0.085 0.430 0.015 -0.024 0.083
------------------------ 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 345.14668 1106.65988 -343.40907 -61.42066 -132.30829 -712.33246
Hartree 994.32241 1591.45124 489.32892 -46.96322 -87.05460 -461.86208
E(xc) -204.41122 -204.03789 -204.79167 0.06556 -0.17001 -0.63730
Local -1914.03497 -3260.25925 -735.54847 110.47129 213.22555 1150.06130
n-local 15.19001 14.95162 15.43433 -1.29674 0.67307 0.84618
augment 7.34461 7.04366 7.84950 0.10311 0.08625 0.76329
Kinetic 745.65470 734.48486 760.52411 -0.65424 5.64829 23.06091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2547185 -2.1728264 -3.0792891 0.3050958 0.1002723 -0.1001467
in kB -5.2146362 -3.4812532 -4.9335671 0.4888176 0.1606541 -0.1604528
external PRESSURE = -4.5431522 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
-----------------------------------------------------------------------------------------------
-.326E+02 0.173E+03 0.624E+02 0.312E+02 -.182E+03 -.711E+02 0.151E+01 0.907E+01 0.876E+01 0.114E-03 -.143E-03 -.615E-04
-.189E+03 -.707E+02 0.111E+03 0.205E+03 0.775E+02 -.121E+03 -.165E+02 -.672E+01 0.990E+01 0.172E-03 0.173E-03 -.206E-03
0.990E+02 0.631E+02 -.215E+03 -.102E+03 -.705E+02 0.239E+03 0.259E+01 0.746E+01 -.245E+02 -.228E-03 0.909E-05 0.164E-03
0.126E+03 -.118E+03 0.799E+02 -.142E+03 0.116E+03 -.953E+02 0.153E+02 0.245E+01 0.154E+02 -.950E-06 0.200E-03 -.173E-04
0.102E+03 0.151E+03 -.131E+02 -.104E+03 -.154E+03 0.129E+02 0.227E+01 0.280E+01 0.116E+00 -.287E-03 0.994E-05 0.313E-03
-.166E+03 0.937E+02 0.354E+02 0.169E+03 -.955E+02 -.355E+02 -.291E+01 0.176E+01 0.200E+00 0.267E-03 -.145E-04 -.719E-04
0.997E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.793E+00 -.217E+01 -.191E+01 -.562E-04 -.140E-03 0.279E-03
-.510E+02 -.162E+03 0.736E+02 0.513E+02 0.165E+03 -.739E+02 -.124E+00 -.359E+01 0.288E+00 0.659E-04 0.202E-03 -.758E-04
0.519E+01 0.425E+02 -.293E+02 -.496E+01 -.451E+02 0.311E+02 -.287E+00 0.264E+01 -.181E+01 -.258E-04 -.685E-04 0.299E-04
0.435E+02 0.195E+02 0.292E+02 -.458E+02 -.197E+02 -.312E+02 0.230E+01 0.198E+00 0.212E+01 -.359E-04 -.142E-04 0.880E-05
-.276E+02 0.269E+02 0.401E+02 0.286E+02 -.284E+02 -.428E+02 -.104E+01 0.145E+01 0.266E+01 0.343E-04 -.255E-04 -.467E-04
-.426E+02 0.147E+02 -.289E+02 0.446E+02 -.151E+02 0.313E+02 -.202E+01 0.478E+00 -.236E+01 0.420E-04 0.308E-05 0.233E-04
0.491E+02 -.202E+02 -.124E+02 -.522E+02 0.211E+02 0.124E+02 0.312E+01 -.834E+00 -.533E-01 -.563E-05 0.317E-05 0.472E-04
-.117E+02 -.301E+02 -.454E+02 0.135E+02 0.317E+02 0.477E+02 -.169E+01 -.161E+01 -.221E+01 -.219E-05 0.413E-04 0.445E-04
-.150E+01 -.156E+02 0.132E+02 0.341E+01 0.194E+02 -.155E+02 -.197E+01 -.394E+01 0.235E+01 0.137E-04 -.298E-04 0.440E-04
0.493E+01 -.286E+02 0.471E+02 -.562E+01 0.298E+02 -.500E+02 0.769E+00 -.123E+01 0.287E+01 0.198E-04 0.405E-04 -.383E-04
-.282E+02 -.408E+02 -.187E+02 0.296E+02 0.429E+02 0.205E+02 -.138E+01 -.212E+01 -.187E+01 -.297E-04 0.392E-04 0.120E-05
0.172E+02 0.411E+01 -.961E+01 -.191E+02 -.790E+01 0.119E+02 0.199E+01 0.391E+01 -.236E+01 0.498E-04 0.470E-04 0.135E-04
-----------------------------------------------------------------------------------------------
-.273E+01 -.100E+02 -.759E+01 -.604E-13 -.364E-13 -.959E-13 0.271E+01 0.100E+02 0.759E+01 0.108E-03 0.333E-03 0.452E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71350 2.40330 4.93673 0.091978 -0.056612 0.013614
5.99476 4.64280 4.19099 -0.122094 0.129500 0.053521
3.04175 3.48144 6.82375 0.063050 0.043653 -0.076675
3.53368 5.43245 5.06129 -0.134626 0.056583 0.065921
3.32450 2.22349 5.79169 0.028563 -0.178562 -0.081515
6.16599 3.04006 4.51264 -0.130063 -0.127229 0.037519
2.90687 5.10184 6.55093 0.025969 -0.025229 -0.049290
4.95078 5.90747 4.37394 0.223079 0.104846 -0.031528
3.45167 1.00280 6.62689 -0.053851 0.027566 0.021760
2.22052 2.12958 4.78920 0.027183 -0.018255 0.104502
6.64795 2.36467 3.28018 -0.040609 0.002188 -0.016821
7.12758 2.82546 5.63465 -0.027330 0.121471 -0.030708
1.47633 5.48775 6.57145 -0.066145 0.020800 -0.048246
3.68745 5.84153 7.57088 0.050210 0.007363 0.146529
3.47317 9.02481 4.96632 -0.058643 -0.134978 0.057716
4.60491 6.47303 3.04471 0.077123 -0.050722 -0.021518
5.60513 6.91301 5.26213 0.009927 -0.044450 -0.055301
3.17433 8.42968 5.32223 0.036277 0.122070 -0.089479
-----------------------------------------------------------------------------------
total drift: -0.012666 0.016460 -0.004493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2617304356 eV
energy without entropy= -91.2780314902 energy(sigma->0) = -91.26716412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.219
2 1.237 2.970 0.005 4.211
3 1.242 2.959 0.006 4.207
4 1.239 2.968 0.005 4.212
5 0.673 0.953 0.304 1.930
6 0.671 0.953 0.307 1.931
7 0.677 0.963 0.301 1.941
8 0.674 0.954 0.302 1.930
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 159.603
User time (sec): 158.352
System time (sec): 1.252
Elapsed time (sec): 159.935
Maximum memory used (kb): 889128.
Average memory used (kb): N/A
Minor page faults: 138093
Major page faults: 0
Voluntary context switches: 5706