iterations/neb0_image02_iter41_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 2024.09.29 22:22:55
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 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.378 0.660- 7 1.63 5 1.64
4 0.281 0.636 0.602- 18 0.97 7 1.65
5 0.329 0.246 0.563- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.269 0.516 0.716- 13 1.48 14 1.49 3 1.63 4 1.65
8 0.529 0.639 0.379- 15 1.48 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.646- 5 1.48
10 0.215 0.253 0.469- 5 1.48
11 0.668 0.257 0.326- 6 1.48
12 0.684 0.351 0.550- 6 1.49
13 0.123 0.499 0.737- 7 1.48
14 0.341 0.549 0.842- 7 1.49
15 0.387 0.677 0.359- 8 1.48
16 0.613 0.701 0.270- 8 1.51
17 0.570 0.689 0.516- 8 1.51
18 0.337 0.714 0.614- 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)
0.467584360 0.237637920 0.475249240
0.543324210 0.474984210 0.374477740
0.334295630 0.377830780 0.659659250
0.281217230 0.636027280 0.602323050
0.329431820 0.245503120 0.562560810
0.595474510 0.330884620 0.432367010
0.269008630 0.516409850 0.715900330
0.529158430 0.639061040 0.378978800
0.322350560 0.123459140 0.645910130
0.214651740 0.252950720 0.469336130
0.667804740 0.256973480 0.326422930
0.684235530 0.350782610 0.550075660
0.123475120 0.499273670 0.737067840
0.340840680 0.548743160 0.842435380
0.387458530 0.677389490 0.358706740
0.612822410 0.701469990 0.269998720
0.570349680 0.688920570 0.515682150
0.336602330 0.714216290 0.613906080
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)
0.46758436 0.23763792 0.47524924
0.54332421 0.47498421 0.37447774
0.33429563 0.37783078 0.65965925
0.28121723 0.63602728 0.60232305
0.32943182 0.24550312 0.56256081
0.59547451 0.33088462 0.43236701
0.26900863 0.51640985 0.71590033
0.52915843 0.63906104 0.37897880
0.32235056 0.12345914 0.64591013
0.21465174 0.25295072 0.46933613
0.66780474 0.25697348 0.32642293
0.68423553 0.35078261 0.55007566
0.12347512 0.49927367 0.73706784
0.34084068 0.54874316 0.84243538
0.38745853 0.67738949 0.35870674
0.61282241 0.70146999 0.26999872
0.57034968 0.68892057 0.51568215
0.33660233 0.71421629 0.61390608
position of ions in cartesian coordinates (Angst):
4.67584360 2.37637920 4.75249240
5.43324210 4.74984210 3.74477740
3.34295630 3.77830780 6.59659250
2.81217230 6.36027280 6.02323050
3.29431820 2.45503120 5.62560810
5.95474510 3.30884620 4.32367010
2.69008630 5.16409850 7.15900330
5.29158430 6.39061040 3.78978800
3.22350560 1.23459140 6.45910130
2.14651740 2.52950720 4.69336130
6.67804740 2.56973480 3.26422930
6.84235530 3.50782610 5.50075660
1.23475120 4.99273670 7.37067840
3.40840680 5.48743160 8.42435380
3.87458530 6.77389490 3.58706740
6.12822410 7.01469990 2.69998720
5.70349680 6.88920570 5.15682150
3.36602330 7.14216290 6.13906080
--------------------------------------------------------------------------------------------------------
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 1338
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 : 624
total energy-change (2. order) : 0.3687511E+03 (-0.1430111E+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 = 919.74226171
-Hartree energ DENC = -2712.80928407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96950970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00676224
eigenvalues EBANDS = -270.86948246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.75106064 eV
energy without entropy = 368.75782288 energy(sigma->0) = 368.75331472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3644278E+03 (-0.3496106E+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 = 919.74226171
-Hartree energ DENC = -2712.80928407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96950970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00445389
eigenvalues EBANDS = -635.30851801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.32324122 eV
energy without entropy = 4.31878733 energy(sigma->0) = 4.32175659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9976520E+02 (-0.9942652E+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 = 919.74226171
-Hartree energ DENC = -2712.80928407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96950970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01998751
eigenvalues EBANDS = -735.08924700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44195416 eV
energy without entropy = -95.46194167 energy(sigma->0) = -95.44861666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4737584E+01 (-0.4726155E+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 = 919.74226171
-Hartree energ DENC = -2712.80928407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96950970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03033746
eigenvalues EBANDS = -739.83718073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17953793 eV
energy without entropy = -100.20987539 energy(sigma->0) = -100.18965042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9189736E-01 (-0.9186083E-01)
number of electron 49.9999916 magnetization
augmentation part 2.6776605 magnetization
Broyden mixing:
rms(total) = 0.22314E+01 rms(broyden)= 0.22304E+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 = 919.74226171
-Hartree energ DENC = -2712.80928407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96950970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02974420
eigenvalues EBANDS = -739.92848483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27143529 eV
energy without entropy = -100.30117949 energy(sigma->0) = -100.28135002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8641938E+01 (-0.3075155E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1183808 magnetization
Broyden mixing:
rms(total) = 0.11756E+01 rms(broyden)= 0.11752E+01
rms(prec ) = 0.13099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
1.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2816.03261704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71711600
PAW double counting = 3117.00158307 -3055.42755242
entropy T*S EENTRO = 0.02056019
eigenvalues EBANDS = -633.28600010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62949740 eV
energy without entropy = -91.65005758 energy(sigma->0) = -91.63635079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8346062E+00 (-0.1837893E+00)
number of electron 49.9999930 magnetization
augmentation part 2.0290634 magnetization
Broyden mixing:
rms(total) = 0.48288E+00 rms(broyden)= 0.48282E+00
rms(prec ) = 0.59048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1388 1.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2842.78696542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83206745
PAW double counting = 4771.21718143 -4709.76950370
entropy T*S EENTRO = 0.02070599
eigenvalues EBANDS = -607.68578990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79489124 eV
energy without entropy = -90.81559723 energy(sigma->0) = -90.80179324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3871036E+00 (-0.5543190E-01)
number of electron 49.9999929 magnetization
augmentation part 2.0517333 magnetization
Broyden mixing:
rms(total) = 0.16966E+00 rms(broyden)= 0.16965E+00
rms(prec ) = 0.23215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.2071 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2857.96066363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06590211
PAW double counting = 5485.13495451 -5423.69272281
entropy T*S EENTRO = 0.02001869
eigenvalues EBANDS = -593.35268939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40778762 eV
energy without entropy = -90.42780631 energy(sigma->0) = -90.41446052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9106330E-01 (-0.1420339E-01)
number of electron 49.9999929 magnetization
augmentation part 2.0553520 magnetization
Broyden mixing:
rms(total) = 0.43345E-01 rms(broyden)= 0.43321E-01
rms(prec ) = 0.87479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.3524 1.1102 1.1102 1.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2874.32884167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10768839
PAW double counting = 5800.27629584 -5738.89081438
entropy T*S EENTRO = 0.02018217
eigenvalues EBANDS = -577.87864758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31672432 eV
energy without entropy = -90.33690649 energy(sigma->0) = -90.32345171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6555739E-02 (-0.4260623E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0449041 magnetization
Broyden mixing:
rms(total) = 0.31091E-01 rms(broyden)= 0.31078E-01
rms(prec ) = 0.54997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.2776 2.2776 0.9057 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2882.94368330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46126310
PAW double counting = 5832.36812820 -5770.99564764
entropy T*S EENTRO = 0.02007490
eigenvalues EBANDS = -569.59771674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31016859 eV
energy without entropy = -90.33024348 energy(sigma->0) = -90.31686022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3708470E-02 (-0.6485112E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0464552 magnetization
Broyden mixing:
rms(total) = 0.14962E-01 rms(broyden)= 0.14960E-01
rms(prec ) = 0.33900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
2.6810 2.0515 1.0660 1.0660 1.1965 1.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2884.58551361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43954602
PAW double counting = 5783.20708220 -5721.80300162
entropy T*S EENTRO = 0.02009486
eigenvalues EBANDS = -567.96949781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31387706 eV
energy without entropy = -90.33397192 energy(sigma->0) = -90.32057534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3261423E-02 (-0.6149084E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0505256 magnetization
Broyden mixing:
rms(total) = 0.12027E-01 rms(broyden)= 0.12018E-01
rms(prec ) = 0.22919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.7284 2.5639 0.9600 1.1398 1.1398 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2886.96843601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50331058
PAW double counting = 5778.55319666 -5717.13539835
entropy T*S EENTRO = 0.02021091
eigenvalues EBANDS = -565.66743518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31713848 eV
energy without entropy = -90.33734939 energy(sigma->0) = -90.32387545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3076212E-02 (-0.9689802E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0501218 magnetization
Broyden mixing:
rms(total) = 0.75910E-02 rms(broyden)= 0.75905E-02
rms(prec ) = 0.14789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
3.6076 2.4838 2.0968 0.9314 1.0835 1.0835 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2887.91723938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48892791
PAW double counting = 5759.42085176 -5697.99858352
entropy T*S EENTRO = 0.02017197
eigenvalues EBANDS = -564.71175634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32021469 eV
energy without entropy = -90.34038666 energy(sigma->0) = -90.32693868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3077156E-02 (-0.1490829E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0484598 magnetization
Broyden mixing:
rms(total) = 0.55129E-02 rms(broyden)= 0.55091E-02
rms(prec ) = 0.91011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7368
4.4600 2.5519 2.3388 1.1485 1.1485 1.0476 0.9034 1.0161 1.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.43286249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52740299
PAW double counting = 5772.39540981 -5710.97467035
entropy T*S EENTRO = 0.02013684
eigenvalues EBANDS = -563.23612156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32329185 eV
energy without entropy = -90.34342869 energy(sigma->0) = -90.33000413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2522725E-02 (-0.4886772E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0478136 magnetization
Broyden mixing:
rms(total) = 0.35197E-02 rms(broyden)= 0.35180E-02
rms(prec ) = 0.54592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7511
5.1030 2.6730 2.2386 1.0533 1.0533 1.3560 1.0915 1.0915 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.84594064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53334674
PAW double counting = 5774.55579365 -5713.13722153
entropy T*S EENTRO = 0.02015097
eigenvalues EBANDS = -562.82935666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32581457 eV
energy without entropy = -90.34596554 energy(sigma->0) = -90.33253156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1119603E-02 (-0.3619941E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0490804 magnetization
Broyden mixing:
rms(total) = 0.29850E-02 rms(broyden)= 0.29830E-02
rms(prec ) = 0.43551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8255
5.7305 2.8823 2.5444 1.7246 1.1332 1.1332 1.0367 1.0367 0.8943 0.9822
0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.78861386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52209239
PAW double counting = 5770.25705954 -5708.83509368
entropy T*S EENTRO = 0.02013870
eigenvalues EBANDS = -562.87993016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32693417 eV
energy without entropy = -90.34707287 energy(sigma->0) = -90.33364707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.9070925E-03 (-0.1211317E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0491766 magnetization
Broyden mixing:
rms(total) = 0.17776E-02 rms(broyden)= 0.17773E-02
rms(prec ) = 0.24327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
6.2600 2.9045 2.3757 2.1017 1.0098 1.0098 1.1154 1.1154 1.0833 1.0833
0.9596 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.89370370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52316192
PAW double counting = 5772.14572407 -5710.72404434
entropy T*S EENTRO = 0.02012801
eigenvalues EBANDS = -562.77652013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32784127 eV
energy without entropy = -90.34796928 energy(sigma->0) = -90.33455060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2558212E-03 (-0.6320581E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0489568 magnetization
Broyden mixing:
rms(total) = 0.74107E-03 rms(broyden)= 0.73968E-03
rms(prec ) = 0.11829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.0399 3.6110 2.5655 2.1891 1.4289 0.9963 0.9963 1.1015 1.1015 1.0668
1.0668 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.85844424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52082345
PAW double counting = 5772.22085499 -5710.79903470
entropy T*S EENTRO = 0.02012205
eigenvalues EBANDS = -562.80983155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32809709 eV
energy without entropy = -90.34821913 energy(sigma->0) = -90.33480444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.2192879E-03 (-0.1697808E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0488898 magnetization
Broyden mixing:
rms(total) = 0.44714E-03 rms(broyden)= 0.44704E-03
rms(prec ) = 0.64916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
7.4144 4.0158 2.6618 2.3457 1.8631 1.0057 1.0057 1.1168 1.1168 1.0860
1.0860 1.0040 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.85498326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52059745
PAW double counting = 5772.95020493 -5711.52841637
entropy T*S EENTRO = 0.02011510
eigenvalues EBANDS = -562.81324714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32831638 eV
energy without entropy = -90.34843148 energy(sigma->0) = -90.33502141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.8975819E-04 (-0.1106743E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0487946 magnetization
Broyden mixing:
rms(total) = 0.30665E-03 rms(broyden)= 0.30658E-03
rms(prec ) = 0.40531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0391
7.7302 4.6576 2.8036 2.5122 1.8230 1.8230 1.0110 1.0110 1.1379 1.1379
1.0859 1.0859 0.9315 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.84986054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52089794
PAW double counting = 5773.12111930 -5711.69956289
entropy T*S EENTRO = 0.02011476
eigenvalues EBANDS = -562.81852761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32840613 eV
energy without entropy = -90.34852089 energy(sigma->0) = -90.33511105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.3492133E-04 (-0.5287788E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0488022 magnetization
Broyden mixing:
rms(total) = 0.12386E-03 rms(broyden)= 0.12378E-03
rms(prec ) = 0.16532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
7.8064 4.7749 2.7378 2.7378 2.0060 2.0060 1.0085 1.0085 1.1327 1.1327
1.0719 1.0719 0.9137 0.9137 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.83694565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52026635
PAW double counting = 5772.57394408 -5711.15245111
entropy T*S EENTRO = 0.02011731
eigenvalues EBANDS = -562.83078494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32844105 eV
energy without entropy = -90.34855836 energy(sigma->0) = -90.33514682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6153061E-05 (-0.1784252E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0488022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.74226171
-Hartree energ DENC = -2889.83432678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52006297
PAW double counting = 5772.32276230 -5710.90121011
entropy T*S EENTRO = 0.02011652
eigenvalues EBANDS = -562.83326502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32844721 eV
energy without entropy = -90.34856373 energy(sigma->0) = -90.33515271
--------------------------------------------------------------------------------------------------------
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 -79.6565 2 -79.6599 3 -79.7255 4 -79.6204 5 -93.1164
6 -93.0457 7 -92.9755 8 -92.7440 9 -39.7439 10 -39.7123
11 -39.5900 12 -39.5857 13 -39.5201 14 -39.6415 15 -39.5752
16 -39.6229 17 -39.6634 18 -44.0431
E-fermi : -5.7545 XC(G=0): -2.6431 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2558 2.00000
2 -24.0063 2.00000
3 -23.6691 2.00000
4 -23.3580 2.00000
5 -14.0925 2.00000
6 -13.4642 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.752 -0.048 -0.022 0.006 0.060 0.028 -0.007
-16.752 20.555 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.245 0.012 -0.037 12.654 -0.015 0.050
-0.022 0.028 0.012 -10.244 0.061 -0.015 12.654 -0.081
0.006 -0.007 -0.037 0.061 -10.337 0.050 -0.081 12.777
0.060 -0.077 12.654 -0.015 0.050 -15.549 0.021 -0.067
0.028 -0.035 -0.015 12.654 -0.081 0.021 -15.548 0.109
-0.007 0.009 0.050 -0.081 12.777 -0.067 0.109 -15.714
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.168 0.076 -0.020 0.068 0.031 -0.008
0.576 0.142 0.155 0.071 -0.018 0.031 0.014 -0.004
0.168 0.155 2.280 -0.022 0.073 0.286 -0.015 0.051
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-0.008 -0.004 0.051 -0.083 0.411 0.014 -0.023 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 -31.99172 1077.50478 -125.77289 -58.28222 -38.60999 -592.44607
Hartree 731.09531 1466.08522 692.66480 -61.66209 -25.71307 -436.29970
E(xc) -204.46771 -203.47533 -204.55128 0.11734 0.00849 -0.27433
Local -1285.49569 -3086.61325 -1163.09328 128.95308 65.23118 1020.05272
n-local 17.27363 16.34335 15.64425 -0.21105 -0.59482 -0.14665
augment 7.62598 5.97627 8.28694 -0.62678 0.01670 0.23402
Kinetic 756.58075 713.93538 766.43236 -8.02235 -0.01067 8.35107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8463877 -2.7105184 -2.8560507 0.2659289 0.3278350 -0.5289337
in kB -2.9582405 -4.3427311 -4.5758998 0.4260653 0.5252498 -0.8474456
external PRESSURE = -3.9589571 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.191E+03 0.638E+02 0.380E+02 -.211E+03 -.727E+02 -.233E+01 0.195E+02 0.892E+01 0.181E-04 -.538E-03 0.216E-03
-.552E+02 -.438E+02 0.136E+03 0.474E+02 0.397E+02 -.149E+03 0.787E+01 0.404E+01 0.125E+02 0.455E-03 0.124E-04 -.166E-07
0.166E+02 0.526E+02 -.137E+03 -.252E+01 -.543E+02 0.145E+03 -.141E+02 0.137E+01 -.811E+01 -.974E-04 -.430E-03 0.290E-03
0.102E+03 -.142E+03 0.364E+02 -.124E+03 0.133E+03 -.637E+02 0.219E+02 0.937E+01 0.274E+02 -.111E-03 0.592E-03 0.796E-04
0.119E+03 0.135E+03 -.716E+01 -.122E+03 -.137E+03 0.652E+01 0.247E+01 0.237E+01 0.710E+00 -.412E-03 -.347E-03 0.243E-03
-.166E+03 0.608E+02 0.243E+02 0.170E+03 -.622E+02 -.238E+02 -.367E+01 0.138E+01 -.583E+00 0.600E-03 -.487E-03 0.199E-03
0.828E+02 -.378E+02 -.151E+03 -.849E+02 0.390E+02 0.155E+03 0.190E+01 -.805E+00 -.298E+01 -.781E-04 0.361E-03 -.555E-04
-.322E+02 -.145E+03 0.489E+02 0.308E+02 0.148E+03 -.487E+02 0.154E+01 -.342E+01 -.876E-01 -.350E-04 0.843E-03 0.734E-04
0.117E+02 0.427E+02 -.263E+02 -.119E+02 -.455E+02 0.282E+02 0.148E+00 0.265E+01 -.181E+01 -.451E-04 -.551E-04 0.441E-05
0.450E+02 0.137E+02 0.280E+02 -.476E+02 -.135E+02 -.301E+02 0.248E+01 -.153E+00 0.204E+01 -.349E-04 -.647E-04 0.522E-04
-.340E+02 0.263E+02 0.339E+02 0.356E+02 -.279E+02 -.363E+02 -.158E+01 0.163E+01 0.230E+01 0.659E-04 -.851E-04 -.118E-04
-.433E+02 0.235E+01 -.306E+02 0.452E+02 -.186E+01 0.332E+02 -.190E+01 -.395E+00 -.249E+01 0.786E-04 -.422E-04 0.401E-04
0.489E+02 0.529E+00 -.205E+02 -.522E+02 -.989E+00 0.210E+02 0.316E+01 0.322E+00 -.448E+00 -.373E-04 -.881E-05 0.244E-04
-.114E+02 -.135E+02 -.472E+02 0.129E+02 0.143E+02 0.499E+02 -.151E+01 -.641E+00 -.269E+01 0.821E-05 0.260E-04 0.469E-04
0.286E+02 -.255E+02 0.239E+02 -.317E+02 0.263E+02 -.244E+02 0.308E+01 -.797E+00 0.389E+00 0.420E-05 0.110E-03 0.209E-04
-.234E+02 -.254E+02 0.306E+02 0.250E+02 0.266E+02 -.325E+02 -.165E+01 -.126E+01 0.220E+01 0.526E-05 0.992E-04 -.137E-04
-.242E+02 -.287E+02 -.246E+02 0.250E+02 0.296E+02 0.270E+02 -.811E+00 -.952E+00 -.267E+01 -.169E-04 0.100E-03 0.246E-04
-.417E+02 -.904E+02 -.149E+02 0.466E+02 0.973E+02 0.158E+02 -.476E+01 -.695E+01 -.797E+00 -.168E-03 -.165E-03 -.180E-04
-----------------------------------------------------------------------------------------------
-.122E+02 -.272E+02 -.337E+02 -.711E-14 -.128E-12 -.338E-13 0.122E+02 0.272E+02 0.338E+02 0.199E-03 -.808E-04 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67584 2.37638 4.75249 0.039256 -0.083585 -0.040264
5.43324 4.74984 3.74478 0.102765 -0.004281 -0.075489
3.34296 3.77831 6.59659 0.038632 -0.329517 -0.080992
2.81217 6.36027 6.02323 -0.149671 -0.118610 0.080195
3.29432 2.45503 5.62561 0.033685 0.103520 0.063854
5.95475 3.30885 4.32367 0.096944 0.037787 -0.053834
2.69009 5.16410 7.15900 -0.141798 0.378152 0.070445
5.29158 6.39061 3.78979 0.114199 0.112245 0.079544
3.22351 1.23459 6.45910 -0.013893 -0.098951 0.121547
2.14652 2.52951 4.69336 -0.149864 0.043345 -0.071940
6.67805 2.56973 3.26423 0.005675 0.015883 -0.134019
6.84236 3.50783 5.50076 -0.012675 0.103256 0.078447
1.23475 4.99274 7.37068 -0.099472 -0.136830 0.054620
3.40841 5.48743 8.42435 0.012069 0.098215 -0.051751
3.87459 6.77389 3.58707 -0.066359 0.012583 -0.137944
6.12822 7.01470 2.69999 -0.054519 -0.152803 0.271572
5.70350 6.88921 5.15682 0.067826 -0.010978 -0.278287
3.36602 7.14216 6.13906 0.177199 0.030567 0.104296
-----------------------------------------------------------------------------------
total drift: -0.008163 -0.025791 0.006022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3284472078 eV
energy without entropy= -90.3485637272 energy(sigma->0) = -90.33515271
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.219
2 1.231 2.979 0.005 4.215
3 1.235 2.983 0.005 4.222
4 1.242 2.955 0.010 4.207
5 0.673 0.965 0.311 1.949
6 0.671 0.962 0.311 1.944
7 0.673 0.967 0.306 1.946
8 0.685 0.969 0.202 1.857
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.149 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.77 1.16 26.09
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): 158.298
User time (sec): 157.502
System time (sec): 0.796
Elapsed time (sec): 158.512
Maximum memory used (kb): 890452.
Average memory used (kb): N/A
Minor page faults: 162205
Major page faults: 0
Voluntary context switches: 2958