./iterations/neb0_image09_iter135_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 02:46:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 6 1.64 5 1.65
2 0.563 0.453 0.400- 8 1.64 6 1.65
3 0.327 0.352 0.677- 5 1.65 7 1.65
4 0.371 0.582 0.541- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.298 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.338 0.100 0.676- 5 1.48
10 0.218 0.211 0.493- 5 1.49
11 0.659 0.230 0.325- 6 1.48
12 0.703 0.306 0.556- 6 1.49
13 0.152 0.539 0.657- 7 1.49
14 0.353 0.573 0.796- 7 1.49
15 0.322 0.887 0.417- 18 0.75
16 0.475 0.678 0.331- 8 1.48
17 0.613 0.665 0.536- 8 1.49
18 0.301 0.853 0.480- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472152990 0.214843730 0.494251090
0.563276490 0.452513530 0.400280430
0.326532100 0.352018030 0.677190830
0.371003080 0.581781410 0.540761440
0.334728730 0.216183720 0.584761560
0.603842810 0.299177140 0.444483890
0.297688800 0.514265550 0.671133090
0.508498250 0.598541050 0.451492250
0.338252550 0.099698830 0.676467920
0.217773560 0.211000500 0.492573730
0.659032840 0.230486230 0.325194410
0.702614630 0.306461520 0.555964940
0.151840250 0.539371180 0.656720950
0.352598120 0.573228150 0.796131210
0.322033940 0.887498830 0.417216590
0.474805670 0.677579800 0.330827540
0.612595260 0.664719640 0.535563220
0.300816060 0.853149140 0.480042820
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)
0.47215299 0.21484373 0.49425109
0.56327649 0.45251353 0.40028043
0.32653210 0.35201803 0.67719083
0.37100308 0.58178141 0.54076144
0.33472873 0.21618372 0.58476156
0.60384281 0.29917714 0.44448389
0.29768880 0.51426555 0.67113309
0.50849825 0.59854105 0.45149225
0.33825255 0.09969883 0.67646792
0.21777356 0.21100050 0.49257373
0.65903284 0.23048623 0.32519441
0.70261463 0.30646152 0.55596494
0.15184025 0.53937118 0.65672095
0.35259812 0.57322815 0.79613121
0.32203394 0.88749883 0.41721659
0.47480567 0.67757980 0.33082754
0.61259526 0.66471964 0.53556322
0.30081606 0.85314914 0.48004282
position of ions in cartesian coordinates (Angst):
4.72152990 2.14843730 4.94251090
5.63276490 4.52513530 4.00280430
3.26532100 3.52018030 6.77190830
3.71003080 5.81781410 5.40761440
3.34728730 2.16183720 5.84761560
6.03842810 2.99177140 4.44483890
2.97688800 5.14265550 6.71133090
5.08498250 5.98541050 4.51492250
3.38252550 0.99698830 6.76467920
2.17773560 2.11000500 4.92573730
6.59032840 2.30486230 3.25194410
7.02614630 3.06461520 5.55964940
1.51840250 5.39371180 6.56720950
3.52598120 5.73228150 7.96131210
3.22033940 8.87498830 4.17216590
4.74805670 6.77579800 3.30827540
6.12595260 6.64719640 5.35563220
3.00816060 8.53149140 4.80042820
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3743896E+03 (-0.1428114E+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 = 1073.06689746
-Hartree energ DENC = -2864.57654685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06964814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01941119
eigenvalues EBANDS = -266.91460005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.38962788 eV
energy without entropy = 374.37021670 energy(sigma->0) = 374.38315749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719473E+03 (-0.3596821E+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 = 1073.06689746
-Hartree energ DENC = -2864.57654685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06964814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00385595
eigenvalues EBANDS = -638.84638763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.44228506 eV
energy without entropy = 2.43842911 energy(sigma->0) = 2.44099974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9925670E+02 (-0.9891968E+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 = 1073.06689746
-Hartree energ DENC = -2864.57654685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06964814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450527
eigenvalues EBANDS = -738.11373330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81441129 eV
energy without entropy = -96.82891656 energy(sigma->0) = -96.81924638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4434148E+01 (-0.4424765E+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 = 1073.06689746
-Hartree energ DENC = -2864.57654685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06964814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01854619
eigenvalues EBANDS = -742.55192177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24855883 eV
energy without entropy = -101.26710502 energy(sigma->0) = -101.25474090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8674083E-01 (-0.8670256E-01)
number of electron 50.0000022 magnetization
augmentation part 2.6986837 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27719E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -2864.57654685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06964814
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01820227
eigenvalues EBANDS = -742.63831868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33529967 eV
energy without entropy = -101.35350194 energy(sigma->0) = -101.34136709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8658719E+01 (-0.3089514E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1296378 magnetization
Broyden mixing:
rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -2966.49897387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90476047
PAW double counting = 3153.72405845 -3092.11300381
entropy T*S EENTRO = 0.01727767
eigenvalues EBANDS = -637.41274796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67658039 eV
energy without entropy = -92.69385806 energy(sigma->0) = -92.68233961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8701397E+00 (-0.1710100E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0441711 magnetization
Broyden mixing:
rms(total) = 0.47971E+00 rms(broyden)= 0.47964E+00
rms(prec ) = 0.58379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1114 1.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -2992.79435359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08086777
PAW double counting = 4865.94132368 -4804.45330911
entropy T*S EENTRO = 0.01533454
eigenvalues EBANDS = -612.29835264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80644069 eV
energy without entropy = -91.82177523 energy(sigma->0) = -91.81155220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3776011E+00 (-0.5459175E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0628497 magnetization
Broyden mixing:
rms(total) = 0.16269E+00 rms(broyden)= 0.16267E+00
rms(prec ) = 0.22188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1940 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3008.50562334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38938238
PAW double counting = 5636.12025634 -5574.64387737
entropy T*S EENTRO = 0.01413258
eigenvalues EBANDS = -597.50515880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42883956 eV
energy without entropy = -91.44297214 energy(sigma->0) = -91.43355042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8178333E-01 (-0.1312445E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0651254 magnetization
Broyden mixing:
rms(total) = 0.42449E-01 rms(broyden)= 0.42428E-01
rms(prec ) = 0.85754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5823
2.4400 1.0966 1.0966 1.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3024.26391389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39093600
PAW double counting = 5935.81942781 -5874.39545793
entropy T*S EENTRO = 0.01409335
eigenvalues EBANDS = -582.61419022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34705623 eV
energy without entropy = -91.36114958 energy(sigma->0) = -91.35175401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8695216E-02 (-0.4574771E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0544177 magnetization
Broyden mixing:
rms(total) = 0.30322E-01 rms(broyden)= 0.30310E-01
rms(prec ) = 0.53345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
2.4744 2.4744 0.9496 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3034.23736196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78125315
PAW double counting = 5948.09644499 -5886.68766038
entropy T*S EENTRO = 0.01443115
eigenvalues EBANDS = -573.00751662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33836101 eV
energy without entropy = -91.35279216 energy(sigma->0) = -91.34317139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4320347E-02 (-0.1248277E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0615546 magnetization
Broyden mixing:
rms(total) = 0.13687E-01 rms(broyden)= 0.13679E-01
rms(prec ) = 0.29685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
2.8101 1.9388 1.9388 0.9516 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3035.40458538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68730364
PAW double counting = 5868.49866420 -5807.04301394
entropy T*S EENTRO = 0.01436473
eigenvalues EBANDS = -571.79746325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34268136 eV
energy without entropy = -91.35704609 energy(sigma->0) = -91.34746960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3043054E-02 (-0.2991602E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0621996 magnetization
Broyden mixing:
rms(total) = 0.11542E-01 rms(broyden)= 0.11541E-01
rms(prec ) = 0.19688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
3.5784 2.5620 1.9825 0.9918 1.0061 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3038.45419813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78515424
PAW double counting = 5883.64358411 -5822.18424925
entropy T*S EENTRO = 0.01432043
eigenvalues EBANDS = -568.85238447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34572441 eV
energy without entropy = -91.36004484 energy(sigma->0) = -91.35049789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3785095E-02 (-0.1497476E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0596549 magnetization
Broyden mixing:
rms(total) = 0.42899E-02 rms(broyden)= 0.42865E-02
rms(prec ) = 0.87854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
4.4919 2.5646 2.1596 1.3974 0.9552 1.0236 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.06036940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80056390
PAW double counting = 5885.32026567 -5823.86226417
entropy T*S EENTRO = 0.01437345
eigenvalues EBANDS = -567.26412761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34950951 eV
energy without entropy = -91.36388295 energy(sigma->0) = -91.35430066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3185956E-02 (-0.5567682E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0590621 magnetization
Broyden mixing:
rms(total) = 0.37302E-02 rms(broyden)= 0.37283E-02
rms(prec ) = 0.58572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9167
5.4477 2.6638 2.3407 1.4973 0.9217 1.1037 1.1037 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.71687609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81012293
PAW double counting = 5892.20077806 -5830.74407664
entropy T*S EENTRO = 0.01440667
eigenvalues EBANDS = -566.61909905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35269546 eV
energy without entropy = -91.36710213 energy(sigma->0) = -91.35749769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1696934E-02 (-0.1535387E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0587181 magnetization
Broyden mixing:
rms(total) = 0.34148E-02 rms(broyden)= 0.34145E-02
rms(prec ) = 0.47559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
6.4092 2.8888 2.4135 2.0024 1.1906 1.1906 0.9517 0.9517 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.91492904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81333291
PAW double counting = 5892.63119556 -5831.17600888
entropy T*S EENTRO = 0.01438461
eigenvalues EBANDS = -566.42441620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35439240 eV
energy without entropy = -91.36877701 energy(sigma->0) = -91.35918727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1282306E-02 (-0.3472713E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0600684 magnetization
Broyden mixing:
rms(total) = 0.20574E-02 rms(broyden)= 0.20551E-02
rms(prec ) = 0.27808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0316
6.8975 3.2552 2.5434 1.9762 1.1564 1.1564 1.2440 0.9526 0.9526 1.1067
1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.73140617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79726131
PAW double counting = 5885.11414536 -5823.65587868
entropy T*S EENTRO = 0.01436166
eigenvalues EBANDS = -566.59620683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35567470 eV
energy without entropy = -91.37003636 energy(sigma->0) = -91.36046192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3280972E-03 (-0.8213692E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0598645 magnetization
Broyden mixing:
rms(total) = 0.11958E-02 rms(broyden)= 0.11951E-02
rms(prec ) = 0.15866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0207
7.0404 3.5253 2.6318 2.2511 1.6780 1.1340 1.1340 1.1040 1.1040 0.8859
0.8859 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.76540766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79938384
PAW double counting = 5887.10152739 -5825.64411701
entropy T*S EENTRO = 0.01438748
eigenvalues EBANDS = -566.56382550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35600280 eV
energy without entropy = -91.37039028 energy(sigma->0) = -91.36079863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.2315169E-03 (-0.3608706E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0598209 magnetization
Broyden mixing:
rms(total) = 0.10889E-02 rms(broyden)= 0.10887E-02
rms(prec ) = 0.13530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0363
7.3135 4.1450 2.6701 2.3767 1.8589 1.1654 1.1654 1.0896 1.0896 0.9124
0.9124 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.72064382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79733884
PAW double counting = 5886.32828654 -5824.87053056
entropy T*S EENTRO = 0.01438620
eigenvalues EBANDS = -566.60712018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35623432 eV
energy without entropy = -91.37062052 energy(sigma->0) = -91.36102972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5177114E-04 (-0.9654377E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0596681 magnetization
Broyden mixing:
rms(total) = 0.44805E-03 rms(broyden)= 0.44783E-03
rms(prec ) = 0.58007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
7.5254 4.2235 2.7192 2.3895 1.7964 1.0148 1.0148 1.2125 1.2125 1.1408
1.1408 0.9628 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.73103461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79826350
PAW double counting = 5887.17273108 -5825.71530454
entropy T*S EENTRO = 0.01438118
eigenvalues EBANDS = -566.59737135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35628609 eV
energy without entropy = -91.37066726 energy(sigma->0) = -91.36107981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3628065E-04 (-0.1217868E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0596944 magnetization
Broyden mixing:
rms(total) = 0.37568E-03 rms(broyden)= 0.37521E-03
rms(prec ) = 0.48309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
7.7553 4.5403 2.6193 2.6193 1.8291 0.9696 0.9696 1.4382 1.1558 1.1558
1.1439 1.1439 0.9362 0.9362 0.8103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.72780310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79806936
PAW double counting = 5887.25822342 -5825.80081236
entropy T*S EENTRO = 0.01437489
eigenvalues EBANDS = -566.60042323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35632237 eV
energy without entropy = -91.37069726 energy(sigma->0) = -91.36111400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1261081E-04 (-0.2821949E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0596731 magnetization
Broyden mixing:
rms(total) = 0.34365E-03 rms(broyden)= 0.34362E-03
rms(prec ) = 0.43764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
7.8865 4.6325 2.7520 2.5662 1.8350 1.8350 1.0413 1.0413 1.1211 1.1211
1.0951 1.0951 0.9349 0.9349 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.73122167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79833664
PAW double counting = 5887.58742380 -5826.13013594
entropy T*S EENTRO = 0.01437648
eigenvalues EBANDS = -566.59716294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35633498 eV
energy without entropy = -91.37071146 energy(sigma->0) = -91.36112714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5901834E-05 (-0.1356654E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0596731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.06689746
-Hartree energ DENC = -3040.73280461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79844999
PAW double counting = 5887.77412360 -5826.31689817
entropy T*S EENTRO = 0.01437927
eigenvalues EBANDS = -566.59563961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35634088 eV
energy without entropy = -91.37072015 energy(sigma->0) = -91.36113397
--------------------------------------------------------------------------------------------------------
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 -79.6892 2 -79.7079 3 -79.7329 4 -79.7370 5 -93.1418
6 -93.1340 7 -93.1684 8 -93.1456 9 -39.6842 10 -39.6635
11 -39.6983 12 -39.6366 13 -39.7071 14 -39.7043 15 -40.4256
16 -39.6866 17 -39.6650 18 -40.4343
E-fermi : -5.7265 XC(G=0): -2.5960 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3176 2.00000
2 -23.7958 2.00000
3 -23.7893 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.680 -16.762 -0.041 -0.019 0.002 0.052 0.024 -0.003
-16.762 20.568 0.052 0.025 -0.003 -0.066 -0.031 0.003
-0.041 0.052 -10.248 0.013 -0.037 12.659 -0.018 0.049
-0.019 0.025 0.013 -10.254 0.065 -0.018 12.667 -0.087
0.002 -0.003 -0.037 0.065 -10.344 0.049 -0.087 12.787
0.052 -0.066 12.659 -0.018 0.049 -15.556 0.024 -0.067
0.024 -0.031 -0.018 12.667 -0.087 0.024 -15.567 0.117
-0.003 0.003 0.049 -0.087 12.787 -0.067 0.117 -15.728
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.143 0.066 -0.007 0.058 0.027 -0.003
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0.143 0.133 2.263 -0.029 0.074 0.278 -0.019 0.051
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-0.003 -0.001 0.051 -0.088 0.410 0.014 -0.025 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 87.04647 1236.98187 -250.96358 -61.78040 -55.66375 -732.49737
Hartree 794.79356 1688.87681 557.05663 -48.07170 -36.37385 -473.60054
E(xc) -204.59661 -204.02468 -204.70171 -0.01897 -0.10970 -0.65684
Local -1462.30156 -3485.88137 -891.48415 109.92581 87.90914 1180.71835
n-local 15.06295 14.49844 14.95275 -0.12672 0.38883 0.89964
augment 7.62882 6.95971 7.87936 0.02671 0.06203 0.79288
Kinetic 751.73997 732.35672 756.75606 -0.03752 3.67272 24.19303
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0933322 -2.6994434 -2.9715786 -0.0827936 -0.1145903 -0.1508495
in kB -4.9560668 -4.3249870 -4.7609959 -0.1326500 -0.1835940 -0.2416876
external PRESSURE = -4.6806832 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.186E+03 0.580E+02 0.358E+02 -.203E+03 -.660E+02 -.935E+00 0.168E+02 0.796E+01 0.149E-05 0.689E-04 0.659E-04
-.121E+03 -.418E+02 0.168E+03 0.123E+03 0.429E+02 -.187E+03 -.275E+01 -.116E+01 0.190E+02 0.122E-03 0.269E-03 -.621E-03
0.746E+02 0.555E+02 -.191E+03 -.705E+02 -.605E+02 0.211E+03 -.408E+01 0.510E+01 -.193E+02 -.162E-04 0.657E-04 0.761E-03
0.922E+02 -.156E+03 0.184E+02 -.105E+03 0.166E+03 -.269E+02 0.125E+02 -.100E+02 0.851E+01 -.695E-04 0.160E-03 0.370E-04
0.113E+03 0.140E+03 -.213E+02 -.116E+03 -.143E+03 0.213E+02 0.264E+01 0.227E+01 -.145E+00 -.419E-03 0.353E-03 0.640E-03
-.167E+03 0.776E+02 0.407E+02 0.171E+03 -.788E+02 -.406E+02 -.332E+01 0.120E+01 -.192E+00 0.229E-03 0.809E-03 -.338E-03
0.110E+03 -.889E+02 -.130E+03 -.111E+03 0.908E+02 0.132E+03 0.173E+01 -.189E+01 -.208E+01 0.195E-03 -.306E-03 -.346E-04
-.785E+02 -.153E+03 0.569E+02 0.803E+02 0.156E+03 -.577E+02 -.180E+01 -.289E+01 0.829E+00 -.308E-04 -.484E-03 -.841E-04
0.849E+01 0.408E+02 -.316E+02 -.841E+01 -.433E+02 0.336E+02 -.815E-01 0.253E+01 -.199E+01 -.618E-04 -.579E-04 0.841E-04
0.457E+02 0.162E+02 0.256E+02 -.481E+02 -.163E+02 -.275E+02 0.248E+01 0.122E+00 0.196E+01 -.827E-04 0.661E-05 0.264E-04
-.298E+02 0.258E+02 0.393E+02 0.310E+02 -.273E+02 -.419E+02 -.120E+01 0.150E+01 0.260E+01 0.633E-04 0.121E-04 -.106E-03
-.458E+02 0.732E+01 -.283E+02 0.479E+02 -.719E+01 0.307E+02 -.208E+01 -.150E+00 -.234E+01 0.742E-04 0.627E-04 0.468E-04
0.512E+02 -.152E+02 -.845E+01 -.544E+02 0.158E+02 0.814E+01 0.313E+01 -.544E+00 0.316E+00 -.329E-04 -.154E-04 0.527E-04
-.531E+01 -.245E+02 -.485E+02 0.648E+01 0.258E+02 0.511E+02 -.118E+01 -.126E+01 -.268E+01 0.160E-04 0.187E-04 0.505E-04
0.378E+01 -.130E+02 0.271E+02 -.231E+01 0.154E+02 -.315E+02 -.144E+01 -.233E+01 0.431E+01 0.468E-04 -.501E-05 0.145E-04
0.181E+01 -.323E+02 0.427E+02 -.255E+01 0.341E+02 -.454E+02 0.746E+00 -.172E+01 0.264E+01 0.224E-04 0.176E-04 -.504E-04
-.395E+02 -.322E+02 -.191E+02 0.417E+02 0.336E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.113E-04 -.529E-05 0.129E-04
0.177E+02 -.713E+00 -.114E+02 -.192E+02 -.170E+01 0.158E+02 0.146E+01 0.237E+01 -.429E+01 0.467E-04 -.468E-05 0.428E-04
-----------------------------------------------------------------------------------------------
-.366E+01 -.853E+01 -.133E+02 -.121E-12 0.191E-12 0.119E-12 0.362E+01 0.851E+01 0.133E+02 0.932E-04 0.965E-03 0.602E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72153 2.14844 4.94251 -0.083022 0.003132 0.036648
5.63276 4.52514 4.00280 0.021515 -0.102075 0.015847
3.26532 3.52018 6.77191 -0.022605 0.131967 0.014749
3.71003 5.81781 5.40761 0.088365 0.007846 -0.080894
3.34729 2.16184 5.84762 0.062258 -0.058455 -0.061736
6.03843 2.99177 4.44484 0.018667 0.049411 -0.010122
2.97689 5.14266 6.71133 -0.009406 -0.070751 0.034450
5.08498 5.98541 4.51492 -0.072318 0.040481 0.062116
3.38253 0.99699 6.76468 0.000534 -0.016248 0.024798
2.17774 2.11000 4.92574 0.011978 0.002122 -0.001836
6.59033 2.30486 3.25194 0.004242 0.000803 -0.010126
7.02615 3.06462 5.55965 0.005816 -0.019301 -0.001460
1.51840 5.39371 6.56721 -0.004409 -0.013569 0.010345
3.52598 5.73228 7.96131 -0.001795 -0.010494 0.006431
3.22034 8.87499 4.17217 0.033283 0.106759 -0.121503
4.74806 6.77580 3.30828 0.011995 0.017477 -0.013093
6.12595 6.64720 5.35563 -0.008246 -0.025359 -0.025818
3.00816 8.53149 4.80043 -0.056853 -0.043748 0.121203
-----------------------------------------------------------------------------------
total drift: -0.039057 -0.025144 0.001252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3563408820 eV
energy without entropy= -91.3707201524 energy(sigma->0) = -91.36113397
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.969 0.005 4.212
4 1.236 2.975 0.005 4.215
5 0.673 0.955 0.304 1.933
6 0.672 0.956 0.306 1.934
7 0.673 0.956 0.305 1.934
8 0.673 0.955 0.305 1.933
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 158.853
User time (sec): 158.073
System time (sec): 0.780
Elapsed time (sec): 159.008
Maximum memory used (kb): 889888.
Average memory used (kb): N/A
Minor page faults: 118682
Major page faults: 0
Voluntary context switches: 2700