./iterations/neb0_image05_iter167_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 04:16:46
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 0.474 0.236 0.488- 5 1.63 6 1.63
2 0.539 0.495 0.483- 6 1.64 8 1.65
3 0.298 0.362 0.650- 5 1.63 7 1.64
4 0.222 0.589 0.516- 18 0.97 7 1.67
5 0.331 0.227 0.564- 9 1.47 10 1.48 1 1.63 3 1.63
6 0.596 0.342 0.462- 12 1.48 11 1.48 1 1.63 2 1.64
7 0.256 0.520 0.664- 14 1.48 13 1.48 3 1.64 4 1.67
8 0.552 0.652 0.437- 15 1.48 16 1.49 17 1.51 2 1.65
9 0.338 0.117 0.663- 5 1.47
10 0.226 0.203 0.462- 5 1.48
11 0.647 0.325 0.324- 6 1.48
12 0.701 0.314 0.562- 6 1.48
13 0.135 0.527 0.749- 7 1.48
14 0.367 0.590 0.732- 7 1.48
15 0.454 0.729 0.518- 8 1.48
16 0.517 0.665 0.293- 8 1.49
17 0.691 0.706 0.466- 8 1.51
18 0.266 0.674 0.499- 4 0.97
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)
0.474464940 0.235666470 0.487691890
0.539249890 0.494732080 0.483163580
0.297803710 0.361918970 0.649630840
0.222065020 0.589048170 0.516138070
0.330664640 0.226573340 0.564277760
0.595982770 0.341875170 0.462128450
0.255849810 0.519781710 0.663896120
0.552136090 0.652351520 0.437161470
0.338217250 0.116887950 0.662547330
0.225630900 0.202948890 0.462029390
0.647243860 0.324508380 0.324074890
0.701254340 0.314282480 0.561809200
0.135130640 0.527048420 0.749155360
0.366704830 0.590408340 0.731671670
0.453941990 0.728868230 0.517745700
0.516717710 0.665417050 0.292898570
0.690601320 0.705987010 0.465553490
0.266426300 0.674213730 0.499484350
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)
0.47446494 0.23566647 0.48769189
0.53924989 0.49473208 0.48316358
0.29780371 0.36191897 0.64963084
0.22206502 0.58904817 0.51613807
0.33066464 0.22657334 0.56427776
0.59598277 0.34187517 0.46212845
0.25584981 0.51978171 0.66389612
0.55213609 0.65235152 0.43716147
0.33821725 0.11688795 0.66254733
0.22563090 0.20294889 0.46202939
0.64724386 0.32450838 0.32407489
0.70125434 0.31428248 0.56180920
0.13513064 0.52704842 0.74915536
0.36670483 0.59040834 0.73167167
0.45394199 0.72886823 0.51774570
0.51671771 0.66541705 0.29289857
0.69060132 0.70598701 0.46555349
0.26642630 0.67421373 0.49948435
position of ions in cartesian coordinates (Angst):
4.74464940 2.35666470 4.87691890
5.39249890 4.94732080 4.83163580
2.97803710 3.61918970 6.49630840
2.22065020 5.89048170 5.16138070
3.30664640 2.26573340 5.64277760
5.95982770 3.41875170 4.62128450
2.55849810 5.19781710 6.63896120
5.52136090 6.52351520 4.37161470
3.38217250 1.16887950 6.62547330
2.25630900 2.02948890 4.62029390
6.47243860 3.24508380 3.24074890
7.01254340 3.14282480 5.61809200
1.35130640 5.27048420 7.49155360
3.66704830 5.90408340 7.31671670
4.53941990 7.28868230 5.17745700
5.16717710 6.65417050 2.92898570
6.90601320 7.05987010 4.65553490
2.66426300 6.74213730 4.99484350
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1335
Maximum index for augmentation-charges 4059 (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) : 0.3681208E+03 (-0.1433658E+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 = 1013.00680653
-Hartree energ DENC = -2805.47267394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15994635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01033059
eigenvalues EBANDS = -272.28779425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.12077211 eV
energy without entropy = 368.13110269 energy(sigma->0) = 368.12421564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3648065E+03 (-0.3509963E+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 = 1013.00680653
-Hartree energ DENC = -2805.47267394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15994635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00374022
eigenvalues EBANDS = -637.10841453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31422263 eV
energy without entropy = 3.31048241 energy(sigma->0) = 3.31297589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9857839E+02 (-0.9824123E+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 = 1013.00680653
-Hartree energ DENC = -2805.47267394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15994635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01896577
eigenvalues EBANDS = -735.70203268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26416997 eV
energy without entropy = -95.28313574 energy(sigma->0) = -95.27049189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4726467E+01 (-0.4715034E+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 = 1013.00680653
-Hartree energ DENC = -2805.47267394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15994635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02587348
eigenvalues EBANDS = -740.43540758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99063716 eV
energy without entropy = -100.01651064 energy(sigma->0) = -99.99926166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9519738E-01 (-0.9514653E-01)
number of electron 49.9999960 magnetization
augmentation part 2.6643992 magnetization
Broyden mixing:
rms(total) = 0.22281E+01 rms(broyden)= 0.22270E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2805.47267394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15994635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02552425
eigenvalues EBANDS = -740.53025573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08583454 eV
energy without entropy = -100.11135879 energy(sigma->0) = -100.09434262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8519892E+01 (-0.3012351E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1089310 magnetization
Broyden mixing:
rms(total) = 0.11759E+01 rms(broyden)= 0.11756E+01
rms(prec ) = 0.13094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
1.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2907.51220208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85676454
PAW double counting = 3118.15626224 -3056.56217576
entropy T*S EENTRO = 0.02422575
eigenvalues EBANDS = -635.17077486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56594245 eV
energy without entropy = -91.59016820 energy(sigma->0) = -91.57401770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8205211E+00 (-0.1843618E+00)
number of electron 49.9999963 magnetization
augmentation part 2.0208001 magnetization
Broyden mixing:
rms(total) = 0.48143E+00 rms(broyden)= 0.48136E+00
rms(prec ) = 0.58817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
1.1335 1.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2934.19951389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96574729
PAW double counting = 4779.75512542 -4718.28385482
entropy T*S EENTRO = 0.02475651
eigenvalues EBANDS = -609.64963959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74542136 eV
energy without entropy = -90.77017786 energy(sigma->0) = -90.75367352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3793763E+00 (-0.5356509E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0438268 magnetization
Broyden mixing:
rms(total) = 0.16990E+00 rms(broyden)= 0.16989E+00
rms(prec ) = 0.23190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.2108 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2949.44692693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18669742
PAW double counting = 5498.79821915 -5437.33486098
entropy T*S EENTRO = 0.02459461
eigenvalues EBANDS = -595.23572603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36604504 eV
energy without entropy = -90.39063965 energy(sigma->0) = -90.37424324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8807304E-01 (-0.1444488E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0476674 magnetization
Broyden mixing:
rms(total) = 0.45164E-01 rms(broyden)= 0.45137E-01
rms(prec ) = 0.89421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
2.3007 1.1368 1.1368 1.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2965.68265677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20697740
PAW double counting = 5820.78232283 -5759.37940268
entropy T*S EENTRO = 0.02463399
eigenvalues EBANDS = -579.87180449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27797200 eV
energy without entropy = -90.30260599 energy(sigma->0) = -90.28618333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7588663E-02 (-0.3977958E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0373487 magnetization
Broyden mixing:
rms(total) = 0.31677E-01 rms(broyden)= 0.31660E-01
rms(prec ) = 0.58188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
2.1023 2.1023 1.0911 1.0911 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2973.51904991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51976568
PAW double counting = 5847.05839767 -5785.66713459
entropy T*S EENTRO = 0.02468656
eigenvalues EBANDS = -572.32900648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27038333 eV
energy without entropy = -90.29506989 energy(sigma->0) = -90.27861219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1997029E-02 (-0.6000873E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0372467 magnetization
Broyden mixing:
rms(total) = 0.18492E-01 rms(broyden)= 0.18489E-01
rms(prec ) = 0.40294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
2.5597 2.1498 0.9910 0.9910 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2975.43528274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53257553
PAW double counting = 5812.93106051 -5751.51605791
entropy T*S EENTRO = 0.02478745
eigenvalues EBANDS = -570.45142093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27238036 eV
energy without entropy = -90.29716781 energy(sigma->0) = -90.28064284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2564906E-02 (-0.7232051E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0424026 magnetization
Broyden mixing:
rms(total) = 0.11420E-01 rms(broyden)= 0.11408E-01
rms(prec ) = 0.25158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
2.6495 2.6495 1.0443 1.0978 1.0978 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2978.00593929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58465815
PAW double counting = 5795.72785252 -5734.29300872
entropy T*S EENTRO = 0.02463776
eigenvalues EBANDS = -567.95510342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27494527 eV
energy without entropy = -90.29958303 energy(sigma->0) = -90.28315785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3035113E-02 (-0.9743435E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0419837 magnetization
Broyden mixing:
rms(total) = 0.79154E-02 rms(broyden)= 0.79148E-02
rms(prec ) = 0.16092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
3.6160 2.4468 2.0405 0.9556 1.0345 1.0345 1.0450 1.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2979.71363124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60063410
PAW double counting = 5777.70538740 -5716.26541775
entropy T*S EENTRO = 0.02463888
eigenvalues EBANDS = -566.27154949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27798038 eV
energy without entropy = -90.30261926 energy(sigma->0) = -90.28619334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3483747E-02 (-0.1730276E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0399905 magnetization
Broyden mixing:
rms(total) = 0.47587E-02 rms(broyden)= 0.47546E-02
rms(prec ) = 0.87916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
4.8506 2.7036 2.2247 1.1349 1.1349 1.0348 0.9873 1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.42600381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63793786
PAW double counting = 5789.88530876 -5728.44684703
entropy T*S EENTRO = 0.02465516
eigenvalues EBANDS = -564.59847280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28146413 eV
energy without entropy = -90.30611929 energy(sigma->0) = -90.28968251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2994994E-02 (-0.3612823E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0400236 magnetization
Broyden mixing:
rms(total) = 0.29301E-02 rms(broyden)= 0.29295E-02
rms(prec ) = 0.49545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
5.4371 2.7378 2.3352 1.4846 1.0338 1.0338 1.0623 1.0623 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.66985937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62776024
PAW double counting = 5786.83299680 -5725.39459646
entropy T*S EENTRO = 0.02460783
eigenvalues EBANDS = -564.34732588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28445912 eV
energy without entropy = -90.30906695 energy(sigma->0) = -90.29266173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1696969E-02 (-0.3596271E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0409079 magnetization
Broyden mixing:
rms(total) = 0.24268E-02 rms(broyden)= 0.24246E-02
rms(prec ) = 0.36007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
6.3936 2.9763 2.4322 1.8891 1.0208 1.0208 1.1133 1.1133 0.9238 0.9971
0.9971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.78204967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62447310
PAW double counting = 5786.21715511 -5724.77709334
entropy T*S EENTRO = 0.02458869
eigenvalues EBANDS = -564.23518770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28615609 eV
energy without entropy = -90.31074478 energy(sigma->0) = -90.29435232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.7992849E-03 (-0.9072237E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0409213 magnetization
Broyden mixing:
rms(total) = 0.13017E-02 rms(broyden)= 0.13013E-02
rms(prec ) = 0.18476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
6.7203 3.2073 2.4284 2.4284 1.0367 1.0367 1.2648 0.8991 1.0453 1.0453
1.0416 1.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.80096938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62212230
PAW double counting = 5787.24870504 -5725.80822145
entropy T*S EENTRO = 0.02461104
eigenvalues EBANDS = -564.21516066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28695538 eV
energy without entropy = -90.31156642 energy(sigma->0) = -90.29515906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3504014E-03 (-0.5222702E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0408378 magnetization
Broyden mixing:
rms(total) = 0.77773E-03 rms(broyden)= 0.77712E-03
rms(prec ) = 0.10311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9760
7.1738 3.8604 2.6119 2.2206 1.6574 1.0323 1.0323 0.9088 0.9780 1.0431
1.0431 1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.77490386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62035318
PAW double counting = 5787.36012142 -5725.91918263
entropy T*S EENTRO = 0.02461573
eigenvalues EBANDS = -564.24026733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28730578 eV
energy without entropy = -90.31192151 energy(sigma->0) = -90.29551102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8746526E-04 (-0.1010514E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0406329 magnetization
Broyden mixing:
rms(total) = 0.34200E-03 rms(broyden)= 0.34166E-03
rms(prec ) = 0.51979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.4696 4.2121 2.7532 2.3827 1.8103 1.0487 1.0487 1.1038 1.1038 0.9383
1.0037 1.0037 1.0486 1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.80388096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62242269
PAW double counting = 5788.46712762 -5727.02682516
entropy T*S EENTRO = 0.02461380
eigenvalues EBANDS = -564.21280895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28739324 eV
energy without entropy = -90.31200704 energy(sigma->0) = -90.29559784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.7697239E-04 (-0.8992545E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0405737 magnetization
Broyden mixing:
rms(total) = 0.22399E-03 rms(broyden)= 0.22389E-03
rms(prec ) = 0.31164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0251
7.8060 4.5761 2.6437 2.6437 1.7674 1.7674 1.0467 1.0467 1.0647 1.0647
1.0705 1.0705 0.9547 0.9547 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.78426202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62180155
PAW double counting = 5788.05655385 -5726.61631856
entropy T*S EENTRO = 0.02461064
eigenvalues EBANDS = -564.23181340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28747021 eV
energy without entropy = -90.31208085 energy(sigma->0) = -90.29567376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2049268E-04 (-0.3495561E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0406150 magnetization
Broyden mixing:
rms(total) = 0.14718E-03 rms(broyden)= 0.14707E-03
rms(prec ) = 0.19763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9936
7.8516 4.6021 2.5806 2.5806 1.9380 1.9380 1.0526 1.0526 1.0591 1.0591
1.1289 1.1289 0.9217 1.0312 0.9861 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.77148293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62118100
PAW double counting = 5787.61458242 -5726.17428651
entropy T*S EENTRO = 0.02460883
eigenvalues EBANDS = -564.24405125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28749071 eV
energy without entropy = -90.31209953 energy(sigma->0) = -90.29569365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4561677E-05 (-0.9037636E-07)
number of electron 49.9999963 magnetization
augmentation part 2.0406150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.00680653
-Hartree energ DENC = -2981.77424058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62124155
PAW double counting = 5787.48512193 -5726.04481063
entropy T*S EENTRO = 0.02461092
eigenvalues EBANDS = -564.24137619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28749527 eV
energy without entropy = -90.31210619 energy(sigma->0) = -90.29569891
--------------------------------------------------------------------------------------------------------
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 -79.7136 2 -79.7882 3 -79.6333 4 -79.5263 5 -93.0393
6 -93.1162 7 -92.8897 8 -92.9699 9 -39.6455 10 -39.6598
11 -39.6997 12 -39.6486 13 -39.4101 14 -39.5313 15 -40.1176
16 -39.8759 17 -39.8243 18 -43.8174
E-fermi : -5.7125 XC(G=0): -2.6197 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2703 2.00000
2 -23.9751 2.00000
3 -23.7041 2.00000
4 -23.3867 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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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
13.681 -16.764 -0.046 -0.024 0.011 0.058 0.030 -0.013
-16.764 20.570 0.059 0.030 -0.013 -0.074 -0.038 0.017
-0.046 0.059 -10.267 0.011 -0.049 12.684 -0.015 0.065
-0.024 0.030 0.011 -10.244 0.051 -0.015 12.653 -0.068
0.011 -0.013 -0.049 0.051 -10.349 0.065 -0.068 12.793
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0.030 -0.038 -0.015 12.653 -0.068 0.020 -15.548 0.092
-0.013 0.017 0.065 -0.068 12.793 -0.088 0.092 -15.737
total augmentation occupancy for first ion, spin component: 1
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0.164 0.151 2.301 -0.025 0.102 0.302 -0.015 0.068
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-0.016 -0.007 0.068 -0.069 0.414 0.019 -0.019 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 430.10456 1158.45979 -575.55964 -43.76898 -111.52862 -472.83990
Hartree 1148.90504 1533.24374 299.63474 -49.39185 -72.32392 -334.78288
E(xc) -204.47751 -203.51964 -204.78094 0.12336 -0.08922 -0.28639
Local -2168.10636 -3231.74239 -321.38548 100.09735 178.50112 797.10244
n-local 16.92971 16.31993 17.34211 0.14540 -0.89230 -0.03074
augment 7.78272 5.76486 8.05151 -0.50222 0.40600 0.36784
Kinetic 760.06373 711.71906 766.64774 -6.16666 5.85737 9.59004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2650514 -2.2215974 -2.5169061 0.5364043 -0.0695709 -0.8795955
in kB -2.0268367 -3.5593930 -4.0325300 0.8594148 -0.1114650 -1.4092680
external PRESSURE = -3.2062532 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
-----------------------------------------------------------------------------------------------
-.597E+02 0.194E+03 0.808E+02 0.640E+02 -.213E+03 -.906E+02 -.420E+01 0.189E+02 0.961E+01 0.363E-04 -.152E-03 0.132E-03
-.819E+02 -.697E+02 0.811E+01 0.683E+02 0.683E+02 0.507E+01 0.138E+02 0.147E+01 -.132E+02 0.381E-03 0.105E-04 -.195E-03
0.800E+02 0.672E+02 -.162E+03 -.783E+02 -.715E+02 0.177E+03 -.189E+01 0.431E+01 -.149E+02 -.681E-04 -.317E-03 0.371E-03
0.162E+03 -.906E+02 0.109E+03 -.187E+03 0.699E+02 -.130E+03 0.245E+02 0.207E+02 0.212E+02 0.165E-03 0.204E-04 0.374E-03
0.981E+02 0.156E+03 -.612E+01 -.100E+03 -.159E+03 0.632E+01 0.159E+01 0.270E+01 -.374E-01 -.259E-03 -.244E-03 0.287E-03
-.169E+03 0.561E+02 0.569E+02 0.173E+03 -.573E+02 -.575E+02 -.352E+01 0.122E+01 0.511E+00 0.352E-03 -.514E-04 -.717E-04
0.628E+02 -.789E+02 -.144E+03 -.630E+02 0.821E+02 0.148E+03 0.141E+00 -.309E+01 -.364E+01 -.165E-05 0.602E-04 0.324E-03
-.595E+02 -.148E+03 0.596E+02 0.594E+02 0.151E+03 -.608E+02 0.402E+00 -.271E+01 0.114E+01 -.986E-06 0.329E-03 -.821E-04
0.589E+01 0.422E+02 -.320E+02 -.572E+01 -.448E+02 0.343E+02 -.172E+00 0.239E+01 -.219E+01 -.689E-05 -.408E-04 0.462E-04
0.394E+02 0.232E+02 0.309E+02 -.417E+02 -.237E+02 -.331E+02 0.225E+01 0.498E+00 0.220E+01 0.324E-04 -.197E-04 0.350E-04
-.284E+02 0.121E+02 0.462E+02 0.295E+02 -.125E+02 -.493E+02 -.112E+01 0.395E+00 0.298E+01 0.133E-04 -.178E-04 -.194E-04
-.448E+02 0.145E+02 -.252E+02 0.473E+02 -.151E+02 0.275E+02 -.230E+01 0.626E+00 -.220E+01 0.278E-05 0.120E-04 0.337E-05
0.392E+02 -.924E+01 -.372E+02 -.419E+02 0.933E+01 0.391E+02 0.261E+01 -.183E+00 -.187E+01 0.187E-04 -.225E-05 0.597E-04
-.204E+02 -.291E+02 -.421E+02 0.230E+02 0.308E+02 0.436E+02 -.239E+01 -.149E+01 -.150E+01 -.241E-04 0.349E-04 0.566E-04
0.473E+01 -.398E+02 -.121E+02 -.674E+01 0.417E+02 0.139E+02 0.195E+01 -.162E+01 -.174E+01 0.133E-05 0.772E-04 0.133E-04
0.489E+00 -.178E+02 0.452E+02 -.117E+01 0.182E+02 -.482E+02 0.760E+00 -.257E+00 0.302E+01 0.922E-05 0.457E-04 -.159E-04
-.371E+02 -.250E+02 -.135E+01 0.395E+02 0.259E+02 0.182E+01 -.276E+01 -.107E+01 -.580E+00 -.612E-04 0.968E-06 -.220E-04
-.179E+02 -.928E+02 0.250E+02 0.215E+02 0.998E+02 -.267E+02 -.358E+01 -.715E+01 0.160E+01 0.744E-04 0.795E-04 0.402E-04
-----------------------------------------------------------------------------------------------
-.260E+02 -.356E+02 -.403E+00 -.675E-13 -.199E-12 0.568E-13 0.260E+02 0.356E+02 0.402E+00 0.664E-03 -.174E-03 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74465 2.35666 4.87692 0.112507 -0.018702 -0.205072
5.39250 4.94732 4.83164 0.165703 0.037031 -0.012517
2.97804 3.61919 6.49631 -0.184042 0.095243 -0.097536
2.22065 5.89048 5.16138 0.006178 -0.072445 0.246865
3.30665 2.26573 5.64278 -0.302618 0.006914 0.164953
5.95983 3.41875 4.62128 0.118481 0.057205 -0.025212
2.55850 5.19782 6.63896 -0.090067 0.084297 -0.040336
5.52136 6.52352 4.37161 0.337817 -0.037711 -0.049612
3.38217 1.16888 6.62547 -0.005446 -0.234340 0.104423
2.25631 2.02949 4.62029 -0.080491 -0.008725 -0.045239
6.47244 3.24508 3.24075 -0.012944 -0.000919 -0.116876
7.01254 3.14282 5.61809 0.194442 0.032621 0.145119
1.35131 5.27048 7.49155 -0.178428 -0.096156 0.000504
3.66705 5.90408 7.31672 0.202536 0.148545 0.008683
4.53942 7.28868 5.17746 -0.052980 0.206451 0.085040
5.16718 6.65417 2.92899 0.083181 0.062189 -0.023250
6.90601 7.05987 4.65553 -0.303323 -0.112535 -0.111105
2.66426 6.74214 4.99484 -0.010505 -0.148961 -0.028831
-----------------------------------------------------------------------------------
total drift: 0.007953 -0.011546 0.000243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2874952684 eV
energy without entropy= -90.3121061888 energy(sigma->0) = -90.29569891
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.981 0.005 4.224
2 1.235 2.974 0.005 4.214
3 1.234 2.983 0.005 4.221
4 1.246 2.938 0.010 4.195
5 0.674 0.970 0.318 1.961
6 0.674 0.967 0.312 1.953
7 0.673 0.963 0.299 1.935
8 0.687 0.976 0.204 1.867
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.151 0.001 0.000 0.151
17 0.148 0.001 0.000 0.148
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.18 15.76 1.16 26.11
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.177
User time (sec): 157.877
System time (sec): 1.300
Elapsed time (sec): 159.472
Maximum memory used (kb): 894108.
Average memory used (kb): N/A
Minor page faults: 150869
Major page faults: 0
Voluntary context switches: 4566