./iterations/neb0_image08_iter221_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:48:42
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 0.472 0.226 0.493- 5 1.64 6 1.64
2 0.592 0.457 0.417- 6 1.64 8 1.64
3 0.314 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.570 0.535- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.097 0.661- 5 1.48
10 0.219 0.217 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.48
12 0.710 0.286 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.568 0.792- 7 1.49
15 0.312 0.906 0.472- 18 0.75
16 0.472 0.656 0.319- 8 1.48
17 0.601 0.686 0.528- 8 1.49
18 0.271 0.844 0.461- 15 0.75
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)
0.471731740 0.225618490 0.493134470
0.591567560 0.456817350 0.416554090
0.313582840 0.349031540 0.676808670
0.375014410 0.570183130 0.534835020
0.330709500 0.219226740 0.576585870
0.613175740 0.297736100 0.450897320
0.300436180 0.513097110 0.669684670
0.511894070 0.596997270 0.448676080
0.331655170 0.097242290 0.661136410
0.219041980 0.217066180 0.478195650
0.663192450 0.230273870 0.328452610
0.709703870 0.286423400 0.564101170
0.157293580 0.552117030 0.659898060
0.365085540 0.568447630 0.791891470
0.312452980 0.906124020 0.472488260
0.471711080 0.655786710 0.318735690
0.600880000 0.686170610 0.527716530
0.270957570 0.844158410 0.461265720
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)
0.47173174 0.22561849 0.49313447
0.59156756 0.45681735 0.41655409
0.31358284 0.34903154 0.67680867
0.37501441 0.57018313 0.53483502
0.33070950 0.21922674 0.57658587
0.61317574 0.29773610 0.45089732
0.30043618 0.51309711 0.66968467
0.51189407 0.59699727 0.44867608
0.33165517 0.09724229 0.66113641
0.21904198 0.21706618 0.47819565
0.66319245 0.23027387 0.32845261
0.70970387 0.28642340 0.56410117
0.15729358 0.55211703 0.65989806
0.36508554 0.56844763 0.79189147
0.31245298 0.90612402 0.47248826
0.47171108 0.65578671 0.31873569
0.60088000 0.68617061 0.52771653
0.27095757 0.84415841 0.46126572
position of ions in cartesian coordinates (Angst):
4.71731740 2.25618490 4.93134470
5.91567560 4.56817350 4.16554090
3.13582840 3.49031540 6.76808670
3.75014410 5.70183130 5.34835020
3.30709500 2.19226740 5.76585870
6.13175740 2.97736100 4.50897320
3.00436180 5.13097110 6.69684670
5.11894070 5.96997270 4.48676080
3.31655170 0.97242290 6.61136410
2.19041980 2.17066180 4.78195650
6.63192450 2.30273870 3.28452610
7.09703870 2.86423400 5.64101170
1.57293580 5.52117030 6.59898060
3.65085540 5.68447630 7.91891470
3.12452980 9.06124020 4.72488260
4.71711080 6.55786710 3.18735690
6.00880000 6.86170610 5.27716530
2.70957570 8.44158410 4.61265720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3738968E+03 (-0.1428149E+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 = 1070.03727434
-Hartree energ DENC = -2861.32691426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06324074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00746713
eigenvalues EBANDS = -267.60913326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.89675268 eV
energy without entropy = 373.88928555 energy(sigma->0) = 373.89426364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3712405E+03 (-0.3595348E+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 = 1070.03727434
-Hartree energ DENC = -2861.32691426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06324074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00693691
eigenvalues EBANDS = -638.84907931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.65627641 eV
energy without entropy = 2.64933951 energy(sigma->0) = 2.65396411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9943362E+02 (-0.9913315E+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 = 1070.03727434
-Hartree energ DENC = -2861.32691426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06324074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01485888
eigenvalues EBANDS = -738.29062123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77734353 eV
energy without entropy = -96.79220241 energy(sigma->0) = -96.78229649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4476143E+01 (-0.4463426E+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 = 1070.03727434
-Hartree energ DENC = -2861.32691426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06324074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01766478
eigenvalues EBANDS = -742.76956975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25348616 eV
energy without entropy = -101.27115094 energy(sigma->0) = -101.25937442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8762300E-01 (-0.8757323E-01)
number of electron 49.9999910 magnetization
augmentation part 2.7028142 magnetization
Broyden mixing:
rms(total) = 0.22715E+01 rms(broyden)= 0.22706E+01
rms(prec ) = 0.27748E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -2861.32691426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06324074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01734348
eigenvalues EBANDS = -742.85687145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34110916 eV
energy without entropy = -101.35845264 energy(sigma->0) = -101.34689032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8682821E+01 (-0.3098503E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1338091 magnetization
Broyden mixing:
rms(total) = 0.11884E+01 rms(broyden)= 0.11880E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -2963.32976042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90934594
PAW double counting = 3158.50109614 -3096.89695300
entropy T*S EENTRO = 0.01953700
eigenvalues EBANDS = -637.53397939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65828819 eV
energy without entropy = -92.67782519 energy(sigma->0) = -92.66480052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8662159E+00 (-0.1720869E+00)
number of electron 49.9999928 magnetization
augmentation part 2.0482173 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47966E+00
rms(prec ) = 0.58303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1150 1.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -2989.73368539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09464128
PAW double counting = 4874.57777792 -4813.10097177
entropy T*S EENTRO = 0.01664193
eigenvalues EBANDS = -612.31890177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79207226 eV
energy without entropy = -91.80871418 energy(sigma->0) = -91.79761957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3752941E+00 (-0.5458558E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0668032 magnetization
Broyden mixing:
rms(total) = 0.16115E+00 rms(broyden)= 0.16114E+00
rms(prec ) = 0.21953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1909 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3005.33813361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40422760
PAW double counting = 5651.07470835 -5589.61066170
entropy T*S EENTRO = 0.01460294
eigenvalues EBANDS = -597.63394723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41677812 eV
energy without entropy = -91.43138106 energy(sigma->0) = -91.42164576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7950707E-01 (-0.1308715E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0691441 magnetization
Broyden mixing:
rms(total) = 0.41883E-01 rms(broyden)= 0.41863E-01
rms(prec ) = 0.84107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
2.4400 1.0983 1.0983 1.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3020.90866961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40037869
PAW double counting = 5947.59261063 -5886.18142067
entropy T*S EENTRO = 0.01447674
eigenvalues EBANDS = -582.92707236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33727105 eV
energy without entropy = -91.35174779 energy(sigma->0) = -91.34209663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7940032E-02 (-0.4448489E-02)
number of electron 49.9999928 magnetization
augmentation part 2.0585448 magnetization
Broyden mixing:
rms(total) = 0.30088E-01 rms(broyden)= 0.30076E-01
rms(prec ) = 0.52373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
2.4990 2.4990 0.9530 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3030.75371364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79130884
PAW double counting = 5962.04847149 -5900.65236700
entropy T*S EENTRO = 0.01486406
eigenvalues EBANDS = -573.45032031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32933101 eV
energy without entropy = -91.34419508 energy(sigma->0) = -91.33428570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4849382E-02 (-0.1337638E-02)
number of electron 49.9999927 magnetization
augmentation part 2.0660929 magnetization
Broyden mixing:
rms(total) = 0.14628E-01 rms(broyden)= 0.14619E-01
rms(prec ) = 0.29374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
2.8478 1.9890 1.9890 0.9415 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3031.87164112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69179003
PAW double counting = 5879.44434939 -5818.00017727
entropy T*S EENTRO = 0.01483879
eigenvalues EBANDS = -572.28576575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33418040 eV
energy without entropy = -91.34901918 energy(sigma->0) = -91.33912666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2948962E-02 (-0.2739461E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0663167 magnetization
Broyden mixing:
rms(total) = 0.11098E-01 rms(broyden)= 0.11097E-01
rms(prec ) = 0.18929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8105
3.7121 2.4994 2.1617 1.1657 1.1657 0.9366 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3034.85774368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79475810
PAW double counting = 5899.95136645 -5838.50551681
entropy T*S EENTRO = 0.01484388
eigenvalues EBANDS = -569.40726285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33712936 eV
energy without entropy = -91.35197324 energy(sigma->0) = -91.34207732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3715253E-02 (-0.2429755E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0626030 magnetization
Broyden mixing:
rms(total) = 0.52649E-02 rms(broyden)= 0.52592E-02
rms(prec ) = 0.91523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8661
4.3665 2.5201 2.2104 1.5421 0.9647 1.0227 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3036.71598600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82511331
PAW double counting = 5905.48375473 -5844.04220531
entropy T*S EENTRO = 0.01492143
eigenvalues EBANDS = -567.57886831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34084461 eV
energy without entropy = -91.35576604 energy(sigma->0) = -91.34581842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3232372E-02 (-0.7946804E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0641584 magnetization
Broyden mixing:
rms(total) = 0.26064E-02 rms(broyden)= 0.26039E-02
rms(prec ) = 0.47223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9659
5.7376 2.7239 2.3170 1.7383 1.0971 1.0971 0.9294 1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3036.91231802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80888637
PAW double counting = 5902.92408630 -5841.47934966
entropy T*S EENTRO = 0.01493884
eigenvalues EBANDS = -567.37274635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34407698 eV
energy without entropy = -91.35901582 energy(sigma->0) = -91.34905660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1200086E-02 (-0.1432207E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0636773 magnetization
Broyden mixing:
rms(total) = 0.20281E-02 rms(broyden)= 0.20277E-02
rms(prec ) = 0.33540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9211
5.9537 2.7366 2.1169 2.0147 0.9455 0.9455 1.1397 1.1397 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3037.13177322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81520315
PAW double counting = 5905.53452648 -5844.09224561
entropy T*S EENTRO = 0.01494248
eigenvalues EBANDS = -567.15835588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34527707 eV
energy without entropy = -91.36021954 energy(sigma->0) = -91.35025789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1089000E-02 (-0.1730098E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0639576 magnetization
Broyden mixing:
rms(total) = 0.12701E-02 rms(broyden)= 0.12687E-02
rms(prec ) = 0.20589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
6.7951 3.2177 2.5560 2.0214 1.2395 1.1681 1.1681 0.9258 0.9258 1.0415
1.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3037.05261596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80749887
PAW double counting = 5901.74636558 -5840.30243214
entropy T*S EENTRO = 0.01492085
eigenvalues EBANDS = -567.23252880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34636607 eV
energy without entropy = -91.36128692 energy(sigma->0) = -91.35133969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4049464E-03 (-0.3362505E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0639780 magnetization
Broyden mixing:
rms(total) = 0.11979E-02 rms(broyden)= 0.11979E-02
rms(prec ) = 0.16111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0422
7.1480 3.5910 2.5963 2.1269 1.8368 1.0596 1.0596 1.1453 1.1453 0.9493
0.9493 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3037.07096976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80784600
PAW double counting = 5902.64198301 -5841.19832033
entropy T*S EENTRO = 0.01492454
eigenvalues EBANDS = -567.21466001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34677102 eV
energy without entropy = -91.36169556 energy(sigma->0) = -91.35174586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2108878E-03 (-0.3802400E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0639058 magnetization
Broyden mixing:
rms(total) = 0.53315E-03 rms(broyden)= 0.53236E-03
rms(prec ) = 0.70633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0957
7.4084 4.2873 2.5872 2.5872 1.7946 1.0696 1.0696 1.1572 1.1572 1.2661
0.9483 0.9557 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3037.04441607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80698580
PAW double counting = 5901.91167802 -5840.46787447
entropy T*S EENTRO = 0.01493477
eigenvalues EBANDS = -567.24071548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34698190 eV
energy without entropy = -91.36191667 energy(sigma->0) = -91.35196016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8584619E-04 (-0.8148038E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0638536 magnetization
Broyden mixing:
rms(total) = 0.25572E-03 rms(broyden)= 0.25562E-03
rms(prec ) = 0.34866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0993
7.7692 4.5035 2.6988 2.5006 1.8384 1.8384 1.0618 1.0618 1.1509 1.1509
0.9616 0.9616 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3037.03384116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80658547
PAW double counting = 5902.02826239 -5840.58457494
entropy T*S EENTRO = 0.01493263
eigenvalues EBANDS = -567.25085768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34706775 eV
energy without entropy = -91.36200038 energy(sigma->0) = -91.35204529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2577712E-04 (-0.4112400E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0637757 magnetization
Broyden mixing:
rms(total) = 0.17109E-03 rms(broyden)= 0.17095E-03
rms(prec ) = 0.22407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0710
7.8444 4.7105 2.7454 2.5064 1.9078 1.8285 1.0658 1.0658 1.1615 1.1615
1.1309 1.1309 0.9448 0.9448 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3037.05146450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80767926
PAW double counting = 5902.67850968 -5841.23506381
entropy T*S EENTRO = 0.01493173
eigenvalues EBANDS = -567.23411142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34709353 eV
energy without entropy = -91.36202525 energy(sigma->0) = -91.35207077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9758695E-05 (-0.1194597E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0637757 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.03727434
-Hartree energ DENC = -3037.04823108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80754686
PAW double counting = 5902.48775757 -5841.04428311
entropy T*S EENTRO = 0.01493092
eigenvalues EBANDS = -567.23724999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34710329 eV
energy without entropy = -91.36203421 energy(sigma->0) = -91.35208026
--------------------------------------------------------------------------------------------------------
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 -79.7248 2 -79.7104 3 -79.7126 4 -79.7744 5 -93.1469
6 -93.1547 7 -93.1818 8 -93.1517 9 -39.6912 10 -39.6534
11 -39.6775 12 -39.6287 13 -39.7088 14 -39.7146 15 -40.4303
16 -39.6833 17 -39.6867 18 -40.4295
E-fermi : -5.7055 XC(G=0): -2.6016 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3330 2.00000
2 -23.8121 2.00000
3 -23.7952 2.00000
4 -23.2593 2.00000
5 -14.3184 2.00000
6 -13.1654 2.00000
7 -13.0153 2.00000
8 -11.1098 2.00000
9 -10.2630 2.00000
10 -9.6092 2.00000
11 -9.3555 2.00000
12 -9.1966 2.00000
13 -9.1400 2.00000
14 -9.0844 2.00000
15 -8.7802 2.00000
16 -8.6063 2.00000
17 -8.1586 2.00000
18 -7.6411 2.00000
19 -7.5740 2.00000
20 -7.2455 2.00000
21 -7.0390 2.00000
22 -6.8908 2.00000
23 -6.1867 2.00348
24 -6.1563 2.00647
25 -5.8682 1.98685
26 0.1652 0.00000
27 0.4024 0.00000
28 0.5267 0.00000
29 0.5579 0.00000
30 0.7296 0.00000
31 1.3046 0.00000
32 1.3840 0.00000
33 1.5052 0.00000
34 1.6066 0.00000
35 1.6827 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3334 2.00000
2 -23.8126 2.00000
3 -23.7956 2.00000
4 -23.2598 2.00000
5 -14.3186 2.00000
6 -13.1658 2.00000
7 -13.0155 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
13.687 -16.771 -0.032 -0.020 0.000 0.040 0.026 -0.000
-16.771 20.580 0.040 0.026 -0.000 -0.051 -0.033 0.000
-0.032 0.040 -10.248 0.011 -0.037 12.659 -0.014 0.050
-0.020 0.026 0.011 -10.254 0.061 -0.014 12.667 -0.082
0.000 -0.000 -0.037 0.061 -10.362 0.050 -0.082 12.812
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0.026 -0.033 -0.014 12.667 -0.082 0.019 -15.568 0.110
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 249.05763 1176.50415 -355.52656 -26.19347 -46.04987 -721.69418
Hartree 918.14645 1637.72371 481.16808 -27.07154 -34.22495 -468.67465
E(xc) -204.47525 -203.98424 -204.89068 0.09936 -0.01006 -0.60670
Local -1742.76413 -3372.44378 -717.62171 56.92216 79.73726 1166.93393
n-local 14.53407 14.02340 15.53017 -0.70470 0.19453 0.86811
augment 7.56680 7.03082 8.00599 -0.00284 0.00872 0.76821
Kinetic 747.42469 730.79213 762.69449 -3.03945 0.15010 22.21441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9766733 -2.8207588 -3.1071513 0.0095066 -0.1942644 -0.1908553
in kB -4.7691585 -4.5193559 -4.9782074 0.0152312 -0.3112460 -0.3057840
external PRESSURE = -4.7555739 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.176E+03 0.636E+02 0.300E+02 -.189E+03 -.719E+02 -.392E-01 0.130E+02 0.836E+01 0.132E-04 -.248E-03 -.486E-04
-.162E+03 -.527E+02 0.131E+03 0.173E+03 0.565E+02 -.145E+03 -.112E+02 -.377E+01 0.133E+02 0.120E-03 0.164E-03 -.364E-03
0.956E+02 0.619E+02 -.192E+03 -.962E+02 -.687E+02 0.213E+03 0.566E+00 0.683E+01 -.207E+02 -.568E-04 -.417E-04 0.426E-03
0.933E+02 -.147E+03 0.301E+02 -.106E+03 0.153E+03 -.397E+02 0.126E+02 -.618E+01 0.964E+01 -.137E-03 0.329E-03 -.680E-04
0.112E+03 0.141E+03 -.966E+01 -.115E+03 -.143E+03 0.934E+01 0.255E+01 0.251E+01 0.373E+00 0.942E-04 0.589E-04 0.162E-03
-.162E+03 0.894E+02 0.369E+02 0.165E+03 -.909E+02 -.370E+02 -.323E+01 0.152E+01 0.624E-01 -.197E-03 0.322E-03 -.987E-04
0.100E+03 -.979E+02 -.132E+03 -.102E+03 0.998E+02 0.135E+03 0.149E+01 -.186E+01 -.218E+01 0.197E-03 0.369E-04 -.129E-03
-.652E+02 -.157E+03 0.682E+02 0.662E+02 0.160E+03 -.691E+02 -.844E+00 -.324E+01 0.823E+00 -.171E-03 -.293E-03 0.705E-04
0.921E+01 0.418E+02 -.290E+02 -.919E+01 -.444E+02 0.308E+02 -.201E-01 0.264E+01 -.183E+01 -.983E-05 -.726E-04 0.415E-04
0.441E+02 0.154E+02 0.289E+02 -.465E+02 -.155E+02 -.311E+02 0.237E+01 0.569E-01 0.210E+01 -.183E-04 -.118E-04 0.430E-05
-.280E+02 0.263E+02 0.401E+02 0.291E+02 -.278E+02 -.427E+02 -.108E+01 0.146E+01 0.265E+01 0.310E-05 -.237E-04 -.703E-04
-.434E+02 0.126E+02 -.293E+02 0.454E+02 -.129E+02 0.317E+02 -.204E+01 0.237E+00 -.238E+01 0.161E-04 0.256E-04 0.450E-04
0.495E+02 -.193E+02 -.996E+01 -.526E+02 0.201E+02 0.976E+01 0.307E+01 -.843E+00 0.215E+00 -.437E-05 0.144E-04 0.524E-04
-.857E+01 -.242E+02 -.483E+02 0.994E+01 0.254E+02 0.509E+02 -.137E+01 -.118E+01 -.261E+01 0.193E-04 0.457E-04 0.475E-04
-.165E+01 -.155E+02 0.338E+01 0.434E+01 0.195E+02 -.266E+01 -.275E+01 -.410E+01 -.741E+00 0.401E-04 -.363E-04 0.265E-04
0.519E+01 -.288E+02 0.462E+02 -.606E+01 0.301E+02 -.490E+02 0.883E+00 -.127E+01 0.284E+01 0.107E-04 0.236E-04 -.349E-04
-.344E+02 -.375E+02 -.169E+02 0.363E+02 0.394E+02 0.186E+02 -.190E+01 -.190E+01 -.169E+01 -.561E-04 0.153E-04 0.812E-05
0.238E+02 0.726E+01 0.101E+02 -.265E+02 -.113E+02 -.108E+02 0.276E+01 0.412E+01 0.746E+00 0.848E-04 0.189E-04 0.372E-04
-----------------------------------------------------------------------------------------------
-.179E+01 -.805E+01 -.899E+01 -.284E-13 0.675E-13 0.888E-14 0.179E+01 0.805E+01 0.899E+01 -.516E-04 0.328E-03 0.108E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71732 2.25618 4.93134 0.061050 0.033189 -0.017624
5.91568 4.56817 4.16554 -0.062806 0.024693 0.053504
3.13583 3.49032 6.76809 0.021994 0.012057 -0.047758
3.75014 5.70183 5.34835 -0.101589 -0.041734 0.060250
3.30709 2.19227 5.76586 -0.023091 0.000385 0.043281
6.13176 2.97736 4.50897 -0.009233 -0.043346 0.042117
3.00436 5.13097 6.69685 -0.001110 0.002466 0.006759
5.11894 5.96997 4.48676 0.091821 -0.053950 -0.066424
3.31655 0.97242 6.61136 0.001759 0.006402 0.031562
2.19042 2.17066 4.78196 -0.007926 0.002370 -0.015837
6.63192 2.30274 3.28453 0.002869 0.012383 0.001209
7.09704 2.86423 5.64101 -0.026299 -0.013249 -0.022130
1.57294 5.52117 6.59898 0.001047 -0.021545 0.011729
3.65086 5.68448 7.91891 -0.005632 -0.012287 -0.024232
3.12453 9.06124 4.72488 -0.058367 -0.081539 -0.020219
4.71711 6.55787 3.18736 0.007057 0.065964 -0.027392
6.00880 6.86171 5.27717 0.054572 0.024556 -0.016657
2.70958 8.44158 4.61266 0.053883 0.083184 0.007860
-----------------------------------------------------------------------------------
total drift: -0.000213 0.003797 -0.000706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3471032853 eV
energy without entropy= -91.3620342056 energy(sigma->0) = -91.35208026
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.218
2 1.235 2.976 0.005 4.216
3 1.238 2.967 0.005 4.210
4 1.235 2.978 0.005 4.218
5 0.672 0.956 0.306 1.934
6 0.671 0.954 0.307 1.932
7 0.673 0.955 0.304 1.933
8 0.673 0.957 0.308 1.938
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.607
User time (sec): 152.843
System time (sec): 0.764
Elapsed time (sec): 153.802
Maximum memory used (kb): 885924.
Average memory used (kb): N/A
Minor page faults: 174144
Major page faults: 0
Voluntary context switches: 1962