iterations/neb0_image04_iter78_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 00:06:55
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 0.231 0.486- 5 1.64 6 1.65
2 0.519 0.482 0.404- 6 1.63 8 1.66
3 0.324 0.361 0.677- 7 1.63 5 1.65
4 0.342 0.606 0.577- 18 0.97 7 1.65
5 0.330 0.231 0.576- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.585 0.337 0.438- 12 1.49 11 1.49 2 1.63 1 1.65
7 0.279 0.516 0.700- 14 1.48 13 1.48 3 1.63 4 1.65
8 0.523 0.648 0.403- 16 1.49 17 1.50 15 1.50 2 1.66
9 0.329 0.110 0.663- 5 1.49
10 0.214 0.234 0.484- 5 1.49
11 0.650 0.280 0.317- 6 1.49
12 0.682 0.350 0.551- 6 1.49
13 0.131 0.530 0.699- 7 1.48
14 0.338 0.562 0.828- 7 1.48
15 0.398 0.730 0.393- 8 1.50
16 0.589 0.682 0.275- 8 1.49
17 0.605 0.696 0.519- 8 1.50
18 0.303 0.687 0.542- 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)
0.467582690 0.231132960 0.485527960
0.518517090 0.481985000 0.404144810
0.324058880 0.361015750 0.677001590
0.342254350 0.606230110 0.576816650
0.330400480 0.230912690 0.576261750
0.584875250 0.337101990 0.438046380
0.279268830 0.516336660 0.700358040
0.523428240 0.647594800 0.403397240
0.329278260 0.110115830 0.663141550
0.213712050 0.234192670 0.483791580
0.650338800 0.279885900 0.316901650
0.681721230 0.350408010 0.550638510
0.131415540 0.529637230 0.698681710
0.338301950 0.561573050 0.828417930
0.397877550 0.729585420 0.392601510
0.589027810 0.682180070 0.274674600
0.605452710 0.695625590 0.518912450
0.302574420 0.687004220 0.541742070
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)
0.46758269 0.23113296 0.48552796
0.51851709 0.48198500 0.40414481
0.32405888 0.36101575 0.67700159
0.34225435 0.60623011 0.57681665
0.33040048 0.23091269 0.57626175
0.58487525 0.33710199 0.43804638
0.27926883 0.51633666 0.70035804
0.52342824 0.64759480 0.40339724
0.32927826 0.11011583 0.66314155
0.21371205 0.23419267 0.48379158
0.65033880 0.27988590 0.31690165
0.68172123 0.35040801 0.55063851
0.13141554 0.52963723 0.69868171
0.33830195 0.56157305 0.82841793
0.39787755 0.72958542 0.39260151
0.58902781 0.68218007 0.27467460
0.60545271 0.69562559 0.51891245
0.30257442 0.68700422 0.54174207
position of ions in cartesian coordinates (Angst):
4.67582690 2.31132960 4.85527960
5.18517090 4.81985000 4.04144810
3.24058880 3.61015750 6.77001590
3.42254350 6.06230110 5.76816650
3.30400480 2.30912690 5.76261750
5.84875250 3.37101990 4.38046380
2.79268830 5.16336660 7.00358040
5.23428240 6.47594800 4.03397240
3.29278260 1.10115830 6.63141550
2.13712050 2.34192670 4.83791580
6.50338800 2.79885900 3.16901650
6.81721230 3.50408010 5.50638510
1.31415540 5.29637230 6.98681710
3.38301950 5.61573050 8.28417930
3.97877550 7.29585420 3.92601510
5.89027810 6.82180070 2.74674600
6.05452710 6.95625590 5.18912450
3.02574420 6.87004220 5.41742070
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3711111E+03 (-0.1431747E+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 = 1058.16205979
-Hartree energ DENC = -2850.31667222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29201698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00752408
eigenvalues EBANDS = -269.74355109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.11114738 eV
energy without entropy = 371.11867146 energy(sigma->0) = 371.11365541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3666061E+03 (-0.3537878E+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 = 1058.16205979
-Hartree energ DENC = -2850.31667222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29201698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00432180
eigenvalues EBANDS = -636.36151282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.50503153 eV
energy without entropy = 4.50070973 energy(sigma->0) = 4.50359093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9999449E+02 (-0.9968512E+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 = 1058.16205979
-Hartree energ DENC = -2850.31667222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29201698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02495665
eigenvalues EBANDS = -736.37664197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48946277 eV
energy without entropy = -95.51441942 energy(sigma->0) = -95.49778166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4304939E+01 (-0.4294741E+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 = 1058.16205979
-Hartree energ DENC = -2850.31667222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29201698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03633569
eigenvalues EBANDS = -740.69296026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79440202 eV
energy without entropy = -99.83073770 energy(sigma->0) = -99.80651391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8211004E-01 (-0.8207544E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6733095 magnetization
Broyden mixing:
rms(total) = 0.22205E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.27271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -2850.31667222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29201698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03568137
eigenvalues EBANDS = -740.77441597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87651206 eV
energy without entropy = -99.91219342 energy(sigma->0) = -99.88840584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8493651E+01 (-0.2999652E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1205059 magnetization
Broyden mixing:
rms(total) = 0.11605E+01 rms(broyden)= 0.11601E+01
rms(prec ) = 0.12966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
1.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -2952.47440595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92751492
PAW double counting = 3103.96716678 -3042.37305125
entropy T*S EENTRO = 0.02086617
eigenvalues EBANDS = -635.24816259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38286093 eV
energy without entropy = -91.40372710 energy(sigma->0) = -91.38981632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8563158E+00 (-0.1727948E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0327339 magnetization
Broyden mixing:
rms(total) = 0.47852E+00 rms(broyden)= 0.47846E+00
rms(prec ) = 0.58762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1261 1.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -2979.44211498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03911860
PAW double counting = 4732.76339490 -4671.29803448
entropy T*S EENTRO = 0.01687089
eigenvalues EBANDS = -609.40299101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52654509 eV
energy without entropy = -90.54341597 energy(sigma->0) = -90.53216871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3976755E+00 (-0.5542716E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0540623 magnetization
Broyden mixing:
rms(total) = 0.16491E+00 rms(broyden)= 0.16489E+00
rms(prec ) = 0.23002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.1914 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -2995.00400241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28454408
PAW double counting = 5444.18161666 -5382.72433885
entropy T*S EENTRO = 0.01531677
eigenvalues EBANDS = -594.67921678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12886954 eV
energy without entropy = -90.14418632 energy(sigma->0) = -90.13397514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9433120E-01 (-0.1365410E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0576910 magnetization
Broyden mixing:
rms(total) = 0.43394E-01 rms(broyden)= 0.43371E-01
rms(prec ) = 0.90873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.4121 1.1066 1.1066 1.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3011.31179645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29565202
PAW double counting = 5733.85007226 -5672.44543796
entropy T*S EENTRO = 0.01381893
eigenvalues EBANDS = -579.23405813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03453835 eV
energy without entropy = -90.04835727 energy(sigma->0) = -90.03914466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9117909E-02 (-0.5517957E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0459827 magnetization
Broyden mixing:
rms(total) = 0.34052E-01 rms(broyden)= 0.34038E-01
rms(prec ) = 0.57939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6099
2.4062 2.4062 0.9366 1.1503 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3021.36052025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70119047
PAW double counting = 5767.58415460 -5706.19407184
entropy T*S EENTRO = 0.01280808
eigenvalues EBANDS = -569.56619249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02542044 eV
energy without entropy = -90.03822852 energy(sigma->0) = -90.02968980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4052542E-02 (-0.1187944E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0516615 magnetization
Broyden mixing:
rms(total) = 0.13094E-01 rms(broyden)= 0.13089E-01
rms(prec ) = 0.31346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
2.7185 2.1149 0.9674 1.3334 1.1860 1.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3022.27405436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60938962
PAW double counting = 5697.16554370 -5635.72898135
entropy T*S EENTRO = 0.01284781
eigenvalues EBANDS = -568.61142940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02947298 eV
energy without entropy = -90.04232079 energy(sigma->0) = -90.03375558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2559259E-02 (-0.4232919E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0532078 magnetization
Broyden mixing:
rms(total) = 0.12708E-01 rms(broyden)= 0.12705E-01
rms(prec ) = 0.23040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
2.7069 2.7069 0.9550 1.2118 1.2118 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3024.92158499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69626586
PAW double counting = 5706.75193781 -5645.30942696
entropy T*S EENTRO = 0.01277527
eigenvalues EBANDS = -566.05921022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03203224 eV
energy without entropy = -90.04480751 energy(sigma->0) = -90.03629066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3711982E-02 (-0.1660987E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0512471 magnetization
Broyden mixing:
rms(total) = 0.68698E-02 rms(broyden)= 0.68679E-02
rms(prec ) = 0.13750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7484
4.0306 2.4956 2.2308 0.9335 1.0723 1.0723 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3026.03293171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69423840
PAW double counting = 5697.01243415 -5635.56756484
entropy T*S EENTRO = 0.01256506
eigenvalues EBANDS = -564.95169628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03574422 eV
energy without entropy = -90.04830929 energy(sigma->0) = -90.03993258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3225055E-02 (-0.1039831E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0503427 magnetization
Broyden mixing:
rms(total) = 0.53225E-02 rms(broyden)= 0.53210E-02
rms(prec ) = 0.84709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
4.6973 2.4427 2.4427 1.1675 1.1675 1.1401 0.9039 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.44389811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73142778
PAW double counting = 5708.52541317 -5647.08046864
entropy T*S EENTRO = 0.01251328
eigenvalues EBANDS = -563.58116774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03896928 eV
energy without entropy = -90.05148256 energy(sigma->0) = -90.04314037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.2664633E-02 (-0.3940950E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0499158 magnetization
Broyden mixing:
rms(total) = 0.37401E-02 rms(broyden)= 0.37394E-02
rms(prec ) = 0.56481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
5.8308 2.7296 2.2173 1.7413 1.0811 1.0811 1.1157 1.1157 0.9282 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.77081167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73371334
PAW double counting = 5707.05444462 -5645.61197241
entropy T*S EENTRO = 0.01254182
eigenvalues EBANDS = -563.25676060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04163391 eV
energy without entropy = -90.05417573 energy(sigma->0) = -90.04581452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1368843E-02 (-0.4744067E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0513677 magnetization
Broyden mixing:
rms(total) = 0.30344E-02 rms(broyden)= 0.30319E-02
rms(prec ) = 0.42009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9514
6.2824 3.1171 2.5834 1.9151 1.1106 1.1106 1.1729 1.1729 1.1621 0.9191
0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.61154630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71696209
PAW double counting = 5702.24807433 -5640.80261154
entropy T*S EENTRO = 0.01257489
eigenvalues EBANDS = -563.40366722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04300275 eV
energy without entropy = -90.05557764 energy(sigma->0) = -90.04719438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.8124768E-03 (-0.1971348E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0511299 magnetization
Broyden mixing:
rms(total) = 0.13635E-02 rms(broyden)= 0.13625E-02
rms(prec ) = 0.17948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
6.6154 3.2953 2.5087 2.0945 1.0883 1.0883 1.3410 1.1495 1.1495 0.9358
0.9358 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.67976842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71859392
PAW double counting = 5705.53989856 -5644.09558398
entropy T*S EENTRO = 0.01253571
eigenvalues EBANDS = -563.33670200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04381523 eV
energy without entropy = -90.05635094 energy(sigma->0) = -90.04799380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2221925E-03 (-0.3224709E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0511330 magnetization
Broyden mixing:
rms(total) = 0.70866E-03 rms(broyden)= 0.70841E-03
rms(prec ) = 0.97242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0408
7.2060 4.0992 2.5714 2.5348 1.8378 1.0665 1.0665 1.1407 1.1407 1.0309
1.0309 0.9027 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.63094307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71581313
PAW double counting = 5705.20514663 -5643.76055435
entropy T*S EENTRO = 0.01254881
eigenvalues EBANDS = -563.38325956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04403742 eV
energy without entropy = -90.05658623 energy(sigma->0) = -90.04822036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 526
total energy-change (2. order) :-0.1807951E-03 (-0.2903099E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0509842 magnetization
Broyden mixing:
rms(total) = 0.37688E-03 rms(broyden)= 0.37663E-03
rms(prec ) = 0.50083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9561
7.3839 4.2298 2.6194 2.3858 1.7863 1.0503 1.0503 1.1316 1.1316 1.0420
1.0420 0.9189 0.9189 0.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.62582248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71606389
PAW double counting = 5706.46992666 -5645.02549118
entropy T*S EENTRO = 0.01254956
eigenvalues EBANDS = -563.38865566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04421822 eV
energy without entropy = -90.05676778 energy(sigma->0) = -90.04840140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1106914E-04 (-0.1570812E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0509542 magnetization
Broyden mixing:
rms(total) = 0.30102E-03 rms(broyden)= 0.30097E-03
rms(prec ) = 0.40057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
7.6462 4.4315 2.5816 2.2946 1.9706 1.9706 1.0866 1.0866 1.1863 1.1863
1.0925 1.0925 0.9674 0.9674 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.63118769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71631182
PAW double counting = 5706.45595811 -5645.01159243
entropy T*S EENTRO = 0.01254685
eigenvalues EBANDS = -563.38347694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04422929 eV
energy without entropy = -90.05677614 energy(sigma->0) = -90.04841157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5445623E-04 (-0.1014497E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0509809 magnetization
Broyden mixing:
rms(total) = 0.39990E-03 rms(broyden)= 0.39975E-03
rms(prec ) = 0.51150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
7.8017 4.6393 2.8872 2.5087 2.0474 1.0630 1.0630 1.2025 1.2025 1.3142
1.1914 1.1914 0.9471 0.9471 0.8452 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.63167432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71643849
PAW double counting = 5705.87604033 -5644.43161706
entropy T*S EENTRO = 0.01254385
eigenvalues EBANDS = -563.38322601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04428374 eV
energy without entropy = -90.05682759 energy(sigma->0) = -90.04846502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2455495E-05 (-0.1550088E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0509809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.16205979
-Hartree energ DENC = -3027.63016770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71643875
PAW double counting = 5706.03254653 -5644.58809826
entropy T*S EENTRO = 0.01254729
eigenvalues EBANDS = -563.38476380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04428620 eV
energy without entropy = -90.05683349 energy(sigma->0) = -90.04846863
--------------------------------------------------------------------------------------------------------
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 -79.5701 2 -79.4609 3 -79.7852 4 -80.0035 5 -93.1339
6 -92.9763 7 -93.1699 8 -92.6089 9 -39.6905 10 -39.6328
11 -39.5311 12 -39.4667 13 -39.8046 14 -39.7169 15 -39.6439
16 -39.1118 17 -39.4388 18 -44.3329
E-fermi : -5.5825 XC(G=0): -2.6144 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5451 2.00000
2 -24.0021 2.00000
3 -23.6715 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -67.30308 1235.41925 -109.95627 -58.30816 -116.07696 -689.86905
Hartree 708.44253 1614.64003 704.54512 -29.72449 -60.94272 -493.68757
E(xc) -204.51741 -203.58897 -204.59164 -0.06667 -0.24188 -0.50331
Local -1228.89526 -3392.16645 -1189.80996 79.98070 167.08271 1172.17086
n-local 14.98211 16.21341 16.20480 -1.50888 -0.04341 1.00709
augment 7.93772 5.96195 8.10230 0.68235 0.55350 0.28917
Kinetic 760.00205 712.82010 766.25279 9.52008 9.25852 9.41904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8182822 -3.1676320 -1.7197964 0.5749285 -0.4102491 -1.1737630
in kB -2.9132106 -5.0751082 -2.7554189 0.9211375 -0.6572917 -1.8805765
external PRESSURE = -3.5812459 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
-----------------------------------------------------------------------------------------------
-.494E+02 0.199E+03 0.664E+02 0.537E+02 -.219E+03 -.750E+02 -.438E+01 0.199E+02 0.870E+01 -.216E-03 0.249E-03 0.920E-04
-.483E+02 -.365E+02 0.139E+03 0.347E+02 0.339E+02 -.146E+03 0.134E+02 0.284E+01 0.646E+01 -.259E-03 0.155E-03 -.355E-03
0.539E+02 0.734E+02 -.174E+03 -.460E+02 -.798E+02 0.189E+03 -.781E+01 0.631E+01 -.152E+02 -.291E-03 -.156E-03 -.578E-05
0.396E+02 -.136E+03 -.121E+02 -.124E+02 0.120E+03 0.315E+01 -.272E+02 0.158E+02 0.925E+01 0.174E-03 -.170E-03 0.676E-04
0.112E+03 0.145E+03 -.110E+02 -.114E+03 -.147E+03 0.104E+02 0.264E+01 0.227E+01 0.500E+00 -.104E-02 0.868E-04 0.653E-03
-.172E+03 0.619E+02 0.467E+02 0.176E+03 -.622E+02 -.464E+02 -.363E+01 0.133E+00 -.227E+00 0.268E-03 0.180E-02 -.666E-03
0.107E+03 -.676E+02 -.146E+03 -.109E+03 0.694E+02 0.148E+03 0.211E+01 -.184E+01 -.221E+01 -.516E-04 -.134E-03 0.547E-04
-.528E+02 -.147E+03 0.601E+02 0.567E+02 0.152E+03 -.624E+02 -.355E+01 -.503E+01 0.221E+01 -.364E-04 -.112E-02 -.138E-03
0.948E+01 0.426E+02 -.276E+02 -.946E+01 -.452E+02 0.294E+02 0.229E-01 0.257E+01 -.188E+01 -.984E-04 -.525E-04 0.173E-04
0.457E+02 0.160E+02 0.271E+02 -.482E+02 -.159E+02 -.291E+02 0.246E+01 -.690E-01 0.198E+01 -.827E-04 -.107E-04 0.328E-04
-.323E+02 0.216E+02 0.394E+02 0.336E+02 -.228E+02 -.419E+02 -.139E+01 0.121E+01 0.257E+01 0.884E-04 0.671E-05 -.642E-04
-.468E+02 0.417E+01 -.279E+02 0.489E+02 -.385E+01 0.303E+02 -.202E+01 -.261E+00 -.238E+01 0.984E-04 0.544E-04 -.220E-04
0.511E+02 -.101E+02 -.134E+02 -.544E+02 0.103E+02 0.134E+02 0.316E+01 -.273E+00 0.363E-01 -.277E-04 -.172E-04 0.346E-04
-.679E+01 -.192E+02 -.490E+02 0.810E+01 0.201E+02 0.520E+02 -.131E+01 -.995E+00 -.279E+01 -.269E-04 0.275E-04 0.284E-04
0.209E+02 -.373E+02 0.245E+02 -.232E+02 0.388E+02 -.250E+02 0.236E+01 -.170E+01 0.347E+00 0.650E-04 0.160E-04 -.186E-04
-.220E+02 -.221E+02 0.387E+02 0.236E+02 0.228E+02 -.415E+02 -.132E+01 -.728E+00 0.270E+01 -.429E-05 -.870E-05 0.136E-04
-.350E+02 -.287E+02 -.220E+02 0.366E+02 0.297E+02 0.243E+02 -.169E+01 -.980E+00 -.238E+01 -.450E-04 -.580E-05 -.601E-04
0.509E+02 -.915E+02 0.296E+02 -.544E+02 0.987E+02 -.328E+02 0.327E+01 -.710E+01 0.326E+01 0.853E-05 0.503E-04 0.135E-05
-----------------------------------------------------------------------------------------------
0.249E+02 -.320E+02 -.110E+02 0.639E-13 0.711E-13 0.639E-13 -.249E+02 0.320E+02 0.110E+02 -.147E-02 0.772E-03 -.335E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67583 2.31133 4.85528 -0.079748 0.042029 0.073720
5.18517 4.81985 4.04145 -0.179317 0.253807 -0.200708
3.24059 3.61016 6.77002 0.046667 -0.025269 0.006307
3.42254 6.06230 5.76817 0.040050 -0.145162 0.281294
3.30400 2.30913 5.76262 0.021453 -0.006977 -0.075190
5.84875 3.37102 4.38046 0.035921 -0.139402 0.083705
2.79269 5.16337 7.00358 -0.086162 0.008491 0.124900
5.23428 6.47595 4.03397 0.376119 0.043923 -0.132738
3.29278 1.10116 6.63142 0.042560 -0.007666 -0.073433
2.13712 2.34193 4.83792 -0.039433 -0.019082 0.016437
6.50339 2.79886 3.16902 -0.079909 0.029278 0.046067
6.81721 3.50408 5.50639 0.049393 0.061716 -0.024426
1.31416 5.29637 6.98682 -0.139004 -0.010814 0.045392
3.38302 5.61573 8.28418 0.003544 -0.042939 0.124006
3.97878 7.29585 3.92602 0.058976 -0.192704 -0.171280
5.89028 6.82180 2.74675 0.285937 0.031360 -0.116178
6.05453 6.95626 5.18912 -0.082792 0.034067 -0.099791
3.02574 6.87004 5.41742 -0.274256 0.085343 0.091919
-----------------------------------------------------------------------------------
total drift: 0.002563 0.016037 -0.009100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0442861974 eV
energy without entropy= -90.0568334887 energy(sigma->0) = -90.04846863
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.210
2 1.231 2.980 0.005 4.216
3 1.235 2.978 0.005 4.218
4 1.243 2.968 0.010 4.221
5 0.672 0.954 0.304 1.930
6 0.670 0.957 0.310 1.937
7 0.675 0.968 0.305 1.949
8 0.679 0.957 0.208 1.844
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.151
User time (sec): 158.411
System time (sec): 0.740
Elapsed time (sec): 159.351
Maximum memory used (kb): 888472.
Average memory used (kb): N/A
Minor page faults: 154745
Major page faults: 0
Voluntary context switches: 3468