./iterations/neb0_image04_iter155_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 03:43:01
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 0.464 0.247 0.486- 6 1.64 5 1.65
2 0.535 0.496 0.413- 6 1.63 8 1.66
3 0.303 0.354 0.677- 5 1.62 7 1.64
4 0.303 0.592 0.571- 18 0.96 7 1.65
5 0.325 0.231 0.573- 10 1.49 9 1.49 3 1.62 1 1.65
6 0.589 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.259 0.509 0.707- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.553 0.660 0.400- 16 1.51 15 1.51 17 1.51 2 1.66
9 0.337 0.106 0.653- 5 1.49
10 0.216 0.220 0.473- 5 1.49
11 0.648 0.289 0.319- 6 1.48
12 0.691 0.347 0.550- 6 1.49
13 0.112 0.521 0.732- 7 1.49
14 0.342 0.554 0.820- 7 1.48
15 0.422 0.734 0.414- 8 1.51
16 0.606 0.691 0.263- 8 1.51
17 0.649 0.711 0.505- 8 1.51
18 0.256 0.666 0.532- 4 0.96
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)
0.464208460 0.246948140 0.485842400
0.534969190 0.495675700 0.412503960
0.303374580 0.353956980 0.677166790
0.303364640 0.592316440 0.571342270
0.325374000 0.230991950 0.573327480
0.588656100 0.344821530 0.442760090
0.258996110 0.509179060 0.706860110
0.552563810 0.659960700 0.399886130
0.336756300 0.105589580 0.652722500
0.215692810 0.220477310 0.473258360
0.648119440 0.288874220 0.319015380
0.691469970 0.346819990 0.550315430
0.112110070 0.520558680 0.731711920
0.342392470 0.554293400 0.820155450
0.421538230 0.733639570 0.414411670
0.606031440 0.691140470 0.262551800
0.648514500 0.710998830 0.505415620
0.255953940 0.666275300 0.531810690
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)
0.46420846 0.24694814 0.48584240
0.53496919 0.49567570 0.41250396
0.30337458 0.35395698 0.67716679
0.30336464 0.59231644 0.57134227
0.32537400 0.23099195 0.57332748
0.58865610 0.34482153 0.44276009
0.25899611 0.50917906 0.70686011
0.55256381 0.65996070 0.39988613
0.33675630 0.10558958 0.65272250
0.21569281 0.22047731 0.47325836
0.64811944 0.28887422 0.31901538
0.69146997 0.34681999 0.55031543
0.11211007 0.52055868 0.73171192
0.34239247 0.55429340 0.82015545
0.42153823 0.73363957 0.41441167
0.60603144 0.69114047 0.26255180
0.64851450 0.71099883 0.50541562
0.25595394 0.66627530 0.53181069
position of ions in cartesian coordinates (Angst):
4.64208460 2.46948140 4.85842400
5.34969190 4.95675700 4.12503960
3.03374580 3.53956980 6.77166790
3.03364640 5.92316440 5.71342270
3.25374000 2.30991950 5.73327480
5.88656100 3.44821530 4.42760090
2.58996110 5.09179060 7.06860110
5.52563810 6.59960700 3.99886130
3.36756300 1.05589580 6.52722500
2.15692810 2.20477310 4.73258360
6.48119440 2.88874220 3.19015380
6.91469970 3.46819990 5.50315430
1.12110070 5.20558680 7.31711920
3.42392470 5.54293400 8.20155450
4.21538230 7.33639570 4.14411670
6.06031440 6.91140470 2.62551800
6.48514500 7.10998830 5.05415620
2.55953940 6.66275300 5.31810690
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3639776E+03 (-0.1435292E+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 = 971.57294081
-Hartree energ DENC = -2765.19151552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95525310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00590033
eigenvalues EBANDS = -275.07803683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.97755922 eV
energy without entropy = 363.98345955 energy(sigma->0) = 363.97952600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3629824E+03 (-0.3501576E+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 = 971.57294081
-Hartree energ DENC = -2765.19151552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95525310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00955342
eigenvalues EBANDS = -638.07593311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.99511670 eV
energy without entropy = 0.98556327 energy(sigma->0) = 0.99193222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9679099E+02 (-0.9646425E+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 = 971.57294081
-Hartree energ DENC = -2765.19151552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95525310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02256671
eigenvalues EBANDS = -734.87993356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.79587046 eV
energy without entropy = -95.81843717 energy(sigma->0) = -95.80339270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4327531E+01 (-0.4317400E+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 = 971.57294081
-Hartree energ DENC = -2765.19151552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95525310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03025123
eigenvalues EBANDS = -739.21514860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12340098 eV
energy without entropy = -100.15365221 energy(sigma->0) = -100.13348473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8202735E-01 (-0.8199546E-01)
number of electron 49.9999866 magnetization
augmentation part 2.6859789 magnetization
Broyden mixing:
rms(total) = 0.22286E+01 rms(broyden)= 0.22275E+01
rms(prec ) = 0.27413E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2765.19151552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95525310
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02959146
eigenvalues EBANDS = -739.29651617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20542833 eV
energy without entropy = -100.23501979 energy(sigma->0) = -100.21529215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8663862E+01 (-0.3082876E+01)
number of electron 49.9999886 magnetization
augmentation part 2.1245535 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
1.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2869.22718341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67021539
PAW double counting = 3109.16461378 -3047.59522764
entropy T*S EENTRO = 0.02906056
eigenvalues EBANDS = -631.79113723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54156655 eV
energy without entropy = -91.57062711 energy(sigma->0) = -91.55125341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8463129E+00 (-0.1795758E+00)
number of electron 49.9999889 magnetization
augmentation part 2.0370069 magnetization
Broyden mixing:
rms(total) = 0.48231E+00 rms(broyden)= 0.48224E+00
rms(prec ) = 0.59144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.1341 1.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2896.46208040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77517652
PAW double counting = 4732.83667383 -4671.39136058
entropy T*S EENTRO = 0.02755814
eigenvalues EBANDS = -605.68931318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69525366 eV
energy without entropy = -90.72281180 energy(sigma->0) = -90.70443971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4003695E+00 (-0.5442026E-01)
number of electron 49.9999888 magnetization
augmentation part 2.0583113 magnetization
Broyden mixing:
rms(total) = 0.16543E+00 rms(broyden)= 0.16542E+00
rms(prec ) = 0.23141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
2.1797 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2912.45093003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03584728
PAW double counting = 5460.55756636 -5399.12094740
entropy T*S EENTRO = 0.02811034
eigenvalues EBANDS = -590.55262274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29488418 eV
energy without entropy = -90.32299452 energy(sigma->0) = -90.30425429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9704753E-01 (-0.1349090E-01)
number of electron 49.9999887 magnetization
augmentation part 2.0617894 magnetization
Broyden mixing:
rms(total) = 0.43249E-01 rms(broyden)= 0.43228E-01
rms(prec ) = 0.91410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.3691 1.1121 1.1121 1.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2928.91684313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04829331
PAW double counting = 5753.83515253 -5692.45168006
entropy T*S EENTRO = 0.02790615
eigenvalues EBANDS = -574.94875746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19783665 eV
energy without entropy = -90.22574280 energy(sigma->0) = -90.20713870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8828687E-02 (-0.4568970E-02)
number of electron 49.9999888 magnetization
augmentation part 2.0511781 magnetization
Broyden mixing:
rms(total) = 0.33283E-01 rms(broyden)= 0.33269E-01
rms(prec ) = 0.59842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
2.2929 2.2929 0.9325 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2937.76356105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41136835
PAW double counting = 5789.27684259 -5727.90636469
entropy T*S EENTRO = 0.02802499
eigenvalues EBANDS = -566.44341015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18900796 eV
energy without entropy = -90.21703295 energy(sigma->0) = -90.19834963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4924913E-02 (-0.9990008E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0567937 magnetization
Broyden mixing:
rms(total) = 0.13414E-01 rms(broyden)= 0.13404E-01
rms(prec ) = 0.33525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.4853 2.4853 1.1602 1.1602 0.9490 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2939.53562048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35919021
PAW double counting = 5722.27130206 -5660.85788598
entropy T*S EENTRO = 0.02779120
eigenvalues EBANDS = -564.66680189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19393288 eV
energy without entropy = -90.22172408 energy(sigma->0) = -90.20319661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2250042E-02 (-0.3720096E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0571573 magnetization
Broyden mixing:
rms(total) = 0.13610E-01 rms(broyden)= 0.13609E-01
rms(prec ) = 0.25303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
2.7929 2.5838 0.9302 1.1623 1.1623 1.0413 1.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2942.15597938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43882503
PAW double counting = 5726.36326929 -5664.94375503
entropy T*S EENTRO = 0.02783393
eigenvalues EBANDS = -562.13446877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19618292 eV
energy without entropy = -90.22401685 energy(sigma->0) = -90.20546090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3712167E-02 (-0.2982594E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0542011 magnetization
Broyden mixing:
rms(total) = 0.74600E-02 rms(broyden)= 0.74528E-02
rms(prec ) = 0.14975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6736
3.5728 2.3682 2.3682 1.1351 1.1351 0.9471 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2943.89688401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47195798
PAW double counting = 5725.67710654 -5664.25586120
entropy T*S EENTRO = 0.02795343
eigenvalues EBANDS = -560.43225983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19989509 eV
energy without entropy = -90.22784852 energy(sigma->0) = -90.20921290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3568917E-02 (-0.9935464E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0537976 magnetization
Broyden mixing:
rms(total) = 0.61685E-02 rms(broyden)= 0.61676E-02
rms(prec ) = 0.96972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
4.7994 2.6591 2.2909 1.1903 1.1903 1.1116 0.9329 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.18819754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49897776
PAW double counting = 5731.26463764 -5669.84014604
entropy T*S EENTRO = 0.02792020
eigenvalues EBANDS = -559.17474802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20346400 eV
energy without entropy = -90.23138420 energy(sigma->0) = -90.21277074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2593281E-02 (-0.6986861E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0546189 magnetization
Broyden mixing:
rms(total) = 0.23772E-02 rms(broyden)= 0.23730E-02
rms(prec ) = 0.45063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8384
5.6008 2.6870 2.2082 1.6967 1.1526 1.1526 0.9342 0.9342 1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.36077928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48567048
PAW double counting = 5721.91356410 -5660.48860991
entropy T*S EENTRO = 0.02788572
eigenvalues EBANDS = -558.99188040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20605728 eV
energy without entropy = -90.23394300 energy(sigma->0) = -90.21535252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1448989E-02 (-0.1487808E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0547151 magnetization
Broyden mixing:
rms(total) = 0.18123E-02 rms(broyden)= 0.18120E-02
rms(prec ) = 0.30163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
6.1127 2.9601 2.4167 1.9721 1.0322 1.0322 1.2216 1.2216 1.0557 0.9656
0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.35709645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47973325
PAW double counting = 5722.81615887 -5661.39106842
entropy T*S EENTRO = 0.02789845
eigenvalues EBANDS = -558.99122398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20750627 eV
energy without entropy = -90.23540472 energy(sigma->0) = -90.21680576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.8942057E-03 (-0.1331549E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0550130 magnetization
Broyden mixing:
rms(total) = 0.12738E-02 rms(broyden)= 0.12731E-02
rms(prec ) = 0.18301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9146
6.4914 3.1575 2.5660 2.0684 1.4145 1.0420 1.0420 1.1536 1.1536 0.9791
0.9791 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.36381894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47636995
PAW double counting = 5724.55122496 -5663.12571681
entropy T*S EENTRO = 0.02790537
eigenvalues EBANDS = -558.98245702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20840048 eV
energy without entropy = -90.23630585 energy(sigma->0) = -90.21770227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2767504E-03 (-0.4013836E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0546501 magnetization
Broyden mixing:
rms(total) = 0.52240E-03 rms(broyden)= 0.52169E-03
rms(prec ) = 0.82378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
7.0374 3.7553 2.5112 2.3596 1.0618 1.0618 1.1003 1.1003 1.3411 0.9274
1.0124 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.40578191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47884705
PAW double counting = 5725.92020501 -5664.49577468
entropy T*S EENTRO = 0.02790027
eigenvalues EBANDS = -558.94216498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20867723 eV
energy without entropy = -90.23657750 energy(sigma->0) = -90.21797732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.1154655E-03 (-0.1008940E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0546250 magnetization
Broyden mixing:
rms(total) = 0.26684E-03 rms(broyden)= 0.26672E-03
rms(prec ) = 0.46048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9840
7.3612 4.1239 2.5484 2.3080 1.6881 1.2288 1.2288 0.9248 1.0176 1.0176
1.0657 1.0657 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.37815025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47706916
PAW double counting = 5725.63954257 -5664.21479070
entropy T*S EENTRO = 0.02790041
eigenvalues EBANDS = -558.96845588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20879269 eV
energy without entropy = -90.23669310 energy(sigma->0) = -90.21809283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.7841727E-04 (-0.9269959E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0546257 magnetization
Broyden mixing:
rms(total) = 0.16849E-03 rms(broyden)= 0.16835E-03
rms(prec ) = 0.26366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0215
7.6096 4.6234 2.6230 2.6230 2.0982 1.1460 1.1460 1.0413 1.0413 1.2093
1.2093 1.1168 0.9035 0.9664 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.37297656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47719433
PAW double counting = 5725.40263480 -5663.97784095
entropy T*S EENTRO = 0.02790180
eigenvalues EBANDS = -558.97387654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20887111 eV
energy without entropy = -90.23677291 energy(sigma->0) = -90.21817171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2993959E-04 (-0.3307721E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0546201 magnetization
Broyden mixing:
rms(total) = 0.13434E-03 rms(broyden)= 0.13431E-03
rms(prec ) = 0.18534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0123
7.6925 4.7955 2.8175 2.4159 2.0137 1.3509 1.3509 1.0501 1.0501 1.2231
1.2231 1.2173 0.9374 0.9981 1.0303 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.37374408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47733444
PAW double counting = 5725.18791616 -5663.76313099
entropy T*S EENTRO = 0.02790228
eigenvalues EBANDS = -558.97327087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20890105 eV
energy without entropy = -90.23680333 energy(sigma->0) = -90.21820181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.8124227E-05 (-0.1575952E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0546201 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.57294081
-Hartree energ DENC = -2945.37451748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47732904
PAW double counting = 5725.08535345 -5663.66057597
entropy T*S EENTRO = 0.02790191
eigenvalues EBANDS = -558.97249214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20890918 eV
energy without entropy = -90.23681109 energy(sigma->0) = -90.21820981
--------------------------------------------------------------------------------------------------------
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 -79.6214 2 -79.6047 3 -79.6290 4 -79.4607 5 -93.0440
6 -93.0479 7 -92.9193 8 -92.7434 9 -39.5908 10 -39.5878
11 -39.6113 12 -39.6771 13 -39.5532 14 -39.4196 15 -39.5614
16 -39.4831 17 -39.5555 18 -43.9677
E-fermi : -5.6972 XC(G=0): -2.6489 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1828 2.00000
2 -23.8721 2.00000
3 -23.5954 2.00000
4 -23.2608 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
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-16.748 20.550 0.050 0.027 -0.006 -0.064 -0.034 0.008
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-0.021 0.027 0.018 -10.239 0.059 -0.024 12.646 -0.079
0.005 -0.006 -0.049 0.059 -10.324 0.065 -0.079 12.760
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total augmentation occupancy for first ion, spin component: 1
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0.138 0.129 2.282 -0.039 0.097 0.289 -0.025 0.067
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-0.007 -0.003 0.067 -0.082 0.401 0.019 -0.023 0.074
------------------------ 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 93.26058 1102.00838 -223.69816 -32.88974 -139.81642 -644.89445
Hartree 849.84586 1502.21876 593.30222 -15.62904 -80.52175 -472.08145
E(xc) -204.31505 -203.42117 -204.45100 -0.07266 -0.25469 -0.37351
Local -1531.08559 -3149.71821 -960.91225 40.18085 209.40323 1107.67032
n-local 15.38936 15.58042 16.41664 -0.72306 0.34382 0.75585
augment 7.93768 6.30423 7.90711 0.64262 0.58051 0.18448
Kinetic 758.13080 716.43546 761.26786 8.52310 10.23440 8.22722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3032971 -3.0590719 -2.6345176 0.0320791 -0.0309003 -0.5115422
in kB -5.2924677 -4.9011756 -4.2209644 0.0513964 -0.0495078 -0.8195813
external PRESSURE = -4.8048692 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
-----------------------------------------------------------------------------------------------
-.467E+02 0.179E+03 0.683E+02 0.488E+02 -.196E+03 -.769E+02 -.199E+01 0.163E+02 0.877E+01 0.227E-03 -.504E-03 -.367E-03
-.528E+02 -.530E+02 0.105E+03 0.382E+02 0.517E+02 -.109E+03 0.146E+02 0.183E+01 0.371E+01 -.987E-04 -.983E-04 -.136E-03
0.633E+02 0.795E+02 -.167E+03 -.584E+02 -.846E+02 0.183E+03 -.505E+01 0.513E+01 -.151E+02 -.147E-04 -.237E-03 -.187E-03
0.506E+02 -.133E+03 0.293E+02 -.211E+02 0.118E+03 -.393E+02 -.296E+02 0.153E+02 0.102E+02 0.324E-03 0.191E-03 -.137E-03
0.979E+02 0.151E+03 -.370E+00 -.100E+03 -.154E+03 -.818E-02 0.257E+01 0.229E+01 0.541E-01 0.353E-03 -.347E-03 -.409E-03
-.164E+03 0.646E+02 0.387E+02 0.168E+03 -.654E+02 -.394E+02 -.389E+01 0.721E+00 0.573E+00 -.405E-03 0.289E-03 -.185E-03
0.962E+02 -.692E+02 -.154E+03 -.969E+02 0.716E+02 0.156E+03 0.805E+00 -.225E+01 -.224E+01 -.521E-04 0.234E-03 -.269E-05
-.545E+02 -.145E+03 0.489E+02 0.556E+02 0.149E+03 -.499E+02 -.112E+01 -.398E+01 0.102E+01 -.942E-04 -.555E-03 0.625E-05
0.514E+01 0.443E+02 -.253E+02 -.489E+01 -.470E+02 0.270E+02 -.252E+00 0.267E+01 -.169E+01 0.337E-05 -.790E-04 -.330E-04
0.422E+02 0.192E+02 0.296E+02 -.446E+02 -.194E+02 -.317E+02 0.229E+01 0.238E+00 0.215E+01 0.156E-05 -.494E-04 -.367E-04
-.304E+02 0.221E+02 0.404E+02 0.317E+02 -.234E+02 -.432E+02 -.128E+01 0.120E+01 0.267E+01 -.127E-04 -.476E-04 0.142E-04
-.449E+02 0.708E+01 -.271E+02 0.470E+02 -.701E+01 0.295E+02 -.219E+01 -.250E-01 -.226E+01 0.258E-05 -.234E-04 -.364E-04
0.472E+02 -.914E+01 -.204E+02 -.502E+02 0.933E+01 0.209E+02 0.307E+01 -.238E+00 -.515E+00 -.653E-04 -.298E-05 0.237E-04
-.142E+02 -.201E+02 -.470E+02 0.160E+02 0.211E+02 0.496E+02 -.187E+01 -.992E+00 -.246E+01 0.164E-04 0.469E-04 0.397E-04
0.178E+02 -.366E+02 0.139E+02 -.200E+02 0.379E+02 -.137E+02 0.256E+01 -.146E+01 -.312E+00 0.365E-04 0.436E-04 0.475E-05
-.183E+02 -.198E+02 0.382E+02 0.193E+02 0.204E+02 -.408E+02 -.105E+01 -.633E+00 0.276E+01 -.925E-05 0.265E-04 0.193E-04
-.317E+02 -.259E+02 -.200E+02 0.334E+02 0.268E+02 0.218E+02 -.187E+01 -.102E+01 -.207E+01 -.531E-04 0.141E-04 -.378E-04
0.575E+02 -.839E+02 0.398E+02 -.618E+02 0.905E+02 -.434E+02 0.399E+01 -.654E+01 0.368E+01 0.413E-04 0.538E-04 0.137E-06
-----------------------------------------------------------------------------------------------
0.202E+02 -.286E+02 -.885E+01 0.497E-13 -.114E-12 -.355E-13 -.202E+02 0.286E+02 0.885E+01 0.200E-03 -.105E-02 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64208 2.46948 4.85842 0.062014 0.101114 0.133119
5.34969 4.95676 4.12504 0.069036 0.453119 -0.073861
3.03375 3.53957 6.77167 -0.164812 -0.005337 0.262108
3.03365 5.92316 5.71342 -0.007505 -0.101178 0.146818
3.25374 2.30992 5.73327 0.207224 -0.324935 -0.324084
5.88656 3.44822 4.42760 -0.057551 -0.094615 -0.078780
2.58996 5.09179 7.06860 0.059744 0.141431 -0.298085
5.52564 6.59961 3.99886 -0.024103 0.129026 0.007847
3.36756 1.05590 6.52723 -0.001989 0.023429 0.016104
2.15693 2.20477 4.73258 -0.118670 0.066240 0.053696
6.48119 2.88874 3.19015 0.000788 -0.067647 -0.115945
6.91470 3.46820 5.50315 -0.010311 0.047791 0.136010
1.12110 5.20559 7.31712 0.076437 -0.049702 0.038003
3.42392 5.54293 8.20155 -0.055867 0.023999 0.203366
4.21538 7.33640 4.14412 0.397407 -0.200244 -0.163132
6.06031 6.91140 2.62552 0.008807 -0.069965 0.212926
6.48514 7.10999 5.05416 -0.213690 -0.153799 -0.241637
2.55954 6.66275 5.31811 -0.226959 0.081272 0.085528
-----------------------------------------------------------------------------------
total drift: 0.004986 -0.002931 -0.000445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2089091752 eV
energy without entropy= -90.2368110893 energy(sigma->0) = -90.21820981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.212
2 1.232 2.977 0.004 4.213
3 1.234 2.987 0.005 4.225
4 1.241 2.966 0.010 4.216
5 0.671 0.960 0.313 1.944
6 0.669 0.963 0.315 1.947
7 0.674 0.961 0.303 1.938
8 0.682 0.954 0.195 1.831
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.154 0.001 0.000 0.155
15 0.150 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.148
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.15 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.076
User time (sec): 157.212
System time (sec): 0.864
Elapsed time (sec): 158.314
Maximum memory used (kb): 889916.
Average memory used (kb): N/A
Minor page faults: 172589
Major page faults: 0
Voluntary context switches: 4637