./iterations/neb0_image09_iter31_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:54:38
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 0.471 0.214 0.495- 5 1.64 6 1.64
2 0.558 0.451 0.402- 6 1.64 8 1.64
3 0.329 0.357 0.674- 7 1.64 5 1.65
4 0.368 0.585 0.538- 7 1.63 8 1.66
5 0.336 0.217 0.587- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.296 0.517 0.668- 14 1.49 13 1.49 4 1.63 3 1.64
8 0.507 0.599 0.450- 16 1.49 17 1.49 2 1.64 4 1.66
9 0.342 0.105 0.684- 5 1.48
10 0.218 0.208 0.497- 5 1.49
11 0.659 0.229 0.326- 6 1.48
12 0.703 0.308 0.555- 6 1.49
13 0.149 0.535 0.661- 7 1.49
14 0.347 0.574 0.796- 7 1.49
15 0.323 0.881 0.412- 18 0.76
16 0.485 0.675 0.324- 8 1.49
17 0.610 0.666 0.536- 8 1.49
18 0.307 0.854 0.482- 15 0.76
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)
0.471452040 0.214255870 0.494826150
0.558351520 0.450810340 0.401633440
0.328700090 0.356665920 0.674388300
0.367507660 0.585174240 0.538006470
0.336161620 0.216840130 0.586833160
0.602787100 0.299158440 0.444504290
0.296384280 0.516963770 0.668252730
0.507311320 0.599240940 0.450221550
0.342049870 0.104638510 0.683618750
0.218043950 0.207978730 0.496777990
0.658513480 0.229126820 0.326127650
0.702766580 0.307646930 0.554726910
0.148999840 0.535169330 0.660719690
0.346687700 0.573753180 0.796126410
0.323117850 0.880543300 0.412262820
0.484515160 0.674732560 0.324304740
0.610057360 0.665645590 0.535676810
0.306678750 0.854173340 0.482050120
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)
0.47145204 0.21425587 0.49482615
0.55835152 0.45081034 0.40163344
0.32870009 0.35666592 0.67438830
0.36750766 0.58517424 0.53800647
0.33616162 0.21684013 0.58683316
0.60278710 0.29915844 0.44450429
0.29638428 0.51696377 0.66825273
0.50731132 0.59924094 0.45022155
0.34204987 0.10463851 0.68361875
0.21804395 0.20797873 0.49677799
0.65851348 0.22912682 0.32612765
0.70276658 0.30764693 0.55472691
0.14899984 0.53516933 0.66071969
0.34668770 0.57375318 0.79612641
0.32311785 0.88054330 0.41226282
0.48451516 0.67473256 0.32430474
0.61005736 0.66564559 0.53567681
0.30667875 0.85417334 0.48205012
position of ions in cartesian coordinates (Angst):
4.71452040 2.14255870 4.94826150
5.58351520 4.50810340 4.01633440
3.28700090 3.56665920 6.74388300
3.67507660 5.85174240 5.38006470
3.36161620 2.16840130 5.86833160
6.02787100 2.99158440 4.44504290
2.96384280 5.16963770 6.68252730
5.07311320 5.99240940 4.50221550
3.42049870 1.04638510 6.83618750
2.18043950 2.07978730 4.96777990
6.58513480 2.29126820 3.26127650
7.02766580 3.07646930 5.54726910
1.48999840 5.35169330 6.60719690
3.46687700 5.73753180 7.96126410
3.23117850 8.80543300 4.12262820
4.84515160 6.74732560 3.24304740
6.10057360 6.65645590 5.35676810
3.06678750 8.54173340 4.82050120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4063 (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) : 0.3749294E+03 (-0.1428279E+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 = 1083.64471789
-Hartree energ DENC = -2874.53822118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10505129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723812
eigenvalues EBANDS = -267.02416582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.92943829 eV
energy without entropy = 374.91220017 energy(sigma->0) = 374.92369225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3727708E+03 (-0.3602868E+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 = 1083.64471789
-Hartree energ DENC = -2874.53822118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10505129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00474275
eigenvalues EBANDS = -639.78244025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.15866849 eV
energy without entropy = 2.15392574 energy(sigma->0) = 2.15708757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9885373E+02 (-0.9852580E+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 = 1083.64471789
-Hartree energ DENC = -2874.53822118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10505129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01469108
eigenvalues EBANDS = -738.64611555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69505849 eV
energy without entropy = -96.70974957 energy(sigma->0) = -96.69995552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4514124E+01 (-0.4504399E+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 = 1083.64471789
-Hartree energ DENC = -2874.53822118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10505129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01898515
eigenvalues EBANDS = -743.16453374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20918261 eV
energy without entropy = -101.22816775 energy(sigma->0) = -101.21551099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8883248E-01 (-0.8879102E-01)
number of electron 49.9999941 magnetization
augmentation part 2.7011498 magnetization
Broyden mixing:
rms(total) = 0.22736E+01 rms(broyden)= 0.22727E+01
rms(prec ) = 0.27759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -2874.53822118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10505129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01866564
eigenvalues EBANDS = -743.25304672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29801509 eV
energy without entropy = -101.31668074 energy(sigma->0) = -101.30423697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8664097E+01 (-0.3085143E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1336507 magnetization
Broyden mixing:
rms(total) = 0.11938E+01 rms(broyden)= 0.11934E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -2976.55185525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93389714
PAW double counting = 3164.62378065 -3103.01970975
entropy T*S EENTRO = 0.01788782
eigenvalues EBANDS = -637.91778795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63391826 eV
energy without entropy = -92.65180608 energy(sigma->0) = -92.63988086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8675838E+00 (-0.1708836E+00)
number of electron 49.9999947 magnetization
augmentation part 2.0468157 magnetization
Broyden mixing:
rms(total) = 0.47931E+00 rms(broyden)= 0.47924E+00
rms(prec ) = 0.58293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1128 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3003.11428975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11956544
PAW double counting = 4898.01575422 -4836.54129286
entropy T*S EENTRO = 0.01614222
eigenvalues EBANDS = -612.54208277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76633442 eV
energy without entropy = -91.78247664 energy(sigma->0) = -91.77171516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3735611E+00 (-0.5394669E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0658118 magnetization
Broyden mixing:
rms(total) = 0.16428E+00 rms(broyden)= 0.16427E+00
rms(prec ) = 0.22337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.1967 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3018.74102954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41504363
PAW double counting = 5670.10839700 -5608.64580493
entropy T*S EENTRO = 0.01503312
eigenvalues EBANDS = -597.82428170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39277334 eV
energy without entropy = -91.40780646 energy(sigma->0) = -91.39778438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8268714E-01 (-0.1306456E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0681102 magnetization
Broyden mixing:
rms(total) = 0.42305E-01 rms(broyden)= 0.42284E-01
rms(prec ) = 0.85597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.4318 1.0968 1.0968 1.6647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3034.60615603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42039782
PAW double counting = 5975.81585916 -5914.40722421
entropy T*S EENTRO = 0.01506003
eigenvalues EBANDS = -582.82789205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31008620 eV
energy without entropy = -91.32514623 energy(sigma->0) = -91.31510621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8726286E-02 (-0.4335412E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0578279 magnetization
Broyden mixing:
rms(total) = 0.29791E-01 rms(broyden)= 0.29779E-01
rms(prec ) = 0.53119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6621
2.5073 2.5073 0.9578 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3044.36891450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80188869
PAW double counting = 5989.91899883 -5928.52486958
entropy T*S EENTRO = 0.01537155
eigenvalues EBANDS = -573.42370398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30135991 eV
energy without entropy = -91.31673145 energy(sigma->0) = -91.30648376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4703673E-02 (-0.1307367E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0653208 magnetization
Broyden mixing:
rms(total) = 0.15271E-01 rms(broyden)= 0.15263E-01
rms(prec ) = 0.30211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.7690 2.0110 1.8588 0.9486 1.1554 1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3045.80736857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71108606
PAW double counting = 5905.67920323 -5844.23642210
entropy T*S EENTRO = 0.01529807
eigenvalues EBANDS = -571.94772936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30606358 eV
energy without entropy = -91.32136165 energy(sigma->0) = -91.31116294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2790723E-02 (-0.2610634E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0648674 magnetization
Broyden mixing:
rms(total) = 0.10301E-01 rms(broyden)= 0.10300E-01
rms(prec ) = 0.18900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
3.6895 2.5281 2.0770 1.1534 1.1534 0.9560 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3048.75395603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81438361
PAW double counting = 5926.82341217 -5865.38057471
entropy T*S EENTRO = 0.01527067
eigenvalues EBANDS = -569.10725909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30885431 eV
energy without entropy = -91.32412498 energy(sigma->0) = -91.31394453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3895938E-02 (-0.1756800E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0622814 magnetization
Broyden mixing:
rms(total) = 0.47237E-02 rms(broyden)= 0.47198E-02
rms(prec ) = 0.90648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
3.9749 2.3635 2.3066 1.4081 0.9537 1.1110 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3050.53099703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83638645
PAW double counting = 5927.78703773 -5866.34448903
entropy T*S EENTRO = 0.01527674
eigenvalues EBANDS = -567.35583419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31275024 eV
energy without entropy = -91.32802699 energy(sigma->0) = -91.31784249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3537310E-02 (-0.7824487E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0631657 magnetization
Broyden mixing:
rms(total) = 0.33012E-02 rms(broyden)= 0.32992E-02
rms(prec ) = 0.55683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
5.4566 2.6225 2.4144 1.5735 1.0950 1.0950 0.9039 1.0332 1.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3050.91777997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83053772
PAW double counting = 5929.53252502 -5868.08916180
entropy T*S EENTRO = 0.01527416
eigenvalues EBANDS = -566.96755178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31628755 eV
energy without entropy = -91.33156171 energy(sigma->0) = -91.32137894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1124792E-02 (-0.1923896E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0624029 magnetization
Broyden mixing:
rms(total) = 0.28485E-02 rms(broyden)= 0.28477E-02
rms(prec ) = 0.43019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
5.7697 2.6734 2.3556 1.7384 1.1082 1.1082 0.9432 0.9432 1.0382 1.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3051.19369928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83836544
PAW double counting = 5932.80423926 -5871.36350772
entropy T*S EENTRO = 0.01526846
eigenvalues EBANDS = -566.69794757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31741235 eV
energy without entropy = -91.33268080 energy(sigma->0) = -91.32250183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9986065E-03 (-0.2053768E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0625972 magnetization
Broyden mixing:
rms(total) = 0.15092E-02 rms(broyden)= 0.15074E-02
rms(prec ) = 0.25009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9942
6.8217 3.1634 2.5136 1.9368 1.2827 1.1608 1.1608 0.9674 0.9674 0.9809
0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3051.13549633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83118518
PAW double counting = 5929.37985426 -5867.93780351
entropy T*S EENTRO = 0.01525031
eigenvalues EBANDS = -566.75126995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31841095 eV
energy without entropy = -91.33366127 energy(sigma->0) = -91.32349439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.6664015E-03 (-0.6661577E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0628292 magnetization
Broyden mixing:
rms(total) = 0.12744E-02 rms(broyden)= 0.12742E-02
rms(prec ) = 0.17223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9621
6.9768 3.2646 2.4214 2.2724 1.5005 1.1264 1.1264 0.9222 1.0009 1.0009
0.9664 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3051.08064496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82696166
PAW double counting = 5928.67391816 -5867.23143142
entropy T*S EENTRO = 0.01524393
eigenvalues EBANDS = -566.80299380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31907735 eV
energy without entropy = -91.33432128 energy(sigma->0) = -91.32415866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2345288E-03 (-0.3811187E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0630452 magnetization
Broyden mixing:
rms(total) = 0.10503E-02 rms(broyden)= 0.10498E-02
rms(prec ) = 0.13395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0399
7.2293 4.0556 2.4944 2.4944 1.7185 1.1902 1.1902 1.1420 1.1420 0.9376
0.9376 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3051.02623848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82381550
PAW double counting = 5927.31437468 -5865.87118706
entropy T*S EENTRO = 0.01524555
eigenvalues EBANDS = -566.85519116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31931188 eV
energy without entropy = -91.33455743 energy(sigma->0) = -91.32439373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1274677E-03 (-0.2337923E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0627737 magnetization
Broyden mixing:
rms(total) = 0.46740E-03 rms(broyden)= 0.46687E-03
rms(prec ) = 0.61411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
7.6710 4.3727 2.7075 2.3740 1.8691 1.0051 1.0051 1.1702 1.1702 1.2058
1.0286 1.0286 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3051.05551420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82613562
PAW double counting = 5928.75002350 -5867.30757130
entropy T*S EENTRO = 0.01525031
eigenvalues EBANDS = -566.82763237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31943935 eV
energy without entropy = -91.33468966 energy(sigma->0) = -91.32452279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2684121E-04 (-0.4900718E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0626896 magnetization
Broyden mixing:
rms(total) = 0.30039E-03 rms(broyden)= 0.30027E-03
rms(prec ) = 0.39423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9966
7.6674 4.5292 2.5768 2.5768 1.9056 1.0490 1.0490 1.1917 1.1917 1.1483
1.1483 1.0730 0.9557 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3051.06144640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82668881
PAW double counting = 5929.06630360 -5867.62387298
entropy T*S EENTRO = 0.01524888
eigenvalues EBANDS = -566.82225718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31946619 eV
energy without entropy = -91.33471507 energy(sigma->0) = -91.32454915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1798020E-04 (-0.5619573E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0627223 magnetization
Broyden mixing:
rms(total) = 0.25284E-03 rms(broyden)= 0.25251E-03
rms(prec ) = 0.33111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.8612 4.6979 2.7616 2.5886 1.8452 1.8452 1.0740 1.0740 1.1630 1.1630
1.1462 1.1462 0.9672 0.9672 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3051.05159562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82618741
PAW double counting = 5928.60350542 -5867.16095729
entropy T*S EENTRO = 0.01524609
eigenvalues EBANDS = -566.83173928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31948417 eV
energy without entropy = -91.33473026 energy(sigma->0) = -91.32456620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.8718796E-05 (-0.1569229E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0627223 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.64471789
-Hartree energ DENC = -3051.05562599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82638259
PAW double counting = 5928.62312758 -5867.18066969
entropy T*S EENTRO = 0.01524728
eigenvalues EBANDS = -566.82782374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31949289 eV
energy without entropy = -91.33474017 energy(sigma->0) = -91.32457532
--------------------------------------------------------------------------------------------------------
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 -79.6819 2 -79.7384 3 -79.6640 4 -79.8041 5 -93.1182
6 -93.1262 7 -93.0867 8 -93.2348 9 -39.6870 10 -39.6735
11 -39.6965 12 -39.6305 13 -39.6130 14 -39.6037 15 -40.3440
16 -39.7335 17 -39.7334 18 -40.3535
E-fermi : -5.7296 XC(G=0): -2.5976 alpha+bet : -1.5350
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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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-0.021 0.027 0.013 -10.254 0.066 -0.018 12.666 -0.088
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total augmentation occupancy for first ion, spin component: 1
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0.145 0.134 2.268 -0.028 0.072 0.279 -0.018 0.050
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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 77.30780 1258.07038 -251.73559 -79.04998 -64.46061 -732.80605
Hartree 788.18141 1704.64918 558.22165 -58.71186 -41.96302 -474.07361
E(xc) -204.63681 -204.05616 -204.72693 -0.05308 -0.09155 -0.62375
Local -1446.13959 -3522.76940 -891.79566 136.62882 102.48949 1182.53260
n-local 15.07321 14.43413 15.31136 0.17177 0.19861 0.21404
augment 7.64935 7.01178 7.88129 0.02834 0.05535 0.79958
Kinetic 752.09401 733.32477 755.82646 0.57288 3.41498 24.23442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9375605 -1.8022477 -3.4843587 -0.4131138 -0.3567502 0.2772438
in kB -4.7064929 -2.8875203 -5.5825605 -0.6618816 -0.5715771 0.4441938
external PRESSURE = -4.3921912 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.190E+03 0.583E+02 0.364E+02 -.207E+03 -.669E+02 -.943E+00 0.168E+02 0.848E+01 0.201E-04 0.191E-03 0.270E-03
-.116E+03 -.407E+02 0.168E+03 0.117E+03 0.417E+02 -.186E+03 -.852E+00 -.896E+00 0.185E+02 0.186E-03 0.151E-03 -.463E-03
0.712E+02 0.547E+02 -.189E+03 -.663E+02 -.597E+02 0.208E+03 -.488E+01 0.458E+01 -.184E+02 -.372E-04 -.478E-04 0.657E-03
0.953E+02 -.160E+03 0.239E+02 -.108E+03 0.170E+03 -.334E+02 0.127E+02 -.103E+02 0.908E+01 -.954E-04 0.227E-03 0.868E-04
0.114E+03 0.141E+03 -.284E+02 -.116E+03 -.144E+03 0.284E+02 0.218E+01 0.241E+01 0.172E+00 -.785E-03 0.489E-03 0.952E-03
-.170E+03 0.783E+02 0.417E+02 0.173E+03 -.793E+02 -.415E+02 -.324E+01 0.780E+00 -.180E+00 0.562E-03 0.992E-03 -.409E-03
0.112E+03 -.918E+02 -.129E+03 -.114E+03 0.927E+02 0.132E+03 0.173E+01 -.893E+00 -.241E+01 0.202E-03 -.474E-03 0.307E-04
-.795E+02 -.153E+03 0.569E+02 0.820E+02 0.156E+03 -.579E+02 -.266E+01 -.278E+01 0.107E+01 -.113E-05 -.417E-03 -.851E-04
0.766E+01 0.401E+02 -.334E+02 -.754E+01 -.425E+02 0.355E+02 -.136E+00 0.243E+01 -.211E+01 -.606E-04 -.290E-04 0.645E-04
0.460E+02 0.173E+02 0.245E+02 -.486E+02 -.175E+02 -.264E+02 0.251E+01 0.195E+00 0.193E+01 -.694E-04 0.531E-05 0.470E-04
-.300E+02 0.258E+02 0.390E+02 0.312E+02 -.273E+02 -.416E+02 -.121E+01 0.153E+01 0.257E+01 0.553E-04 0.113E-04 -.782E-04
-.462E+02 0.695E+01 -.279E+02 0.483E+02 -.679E+01 0.302E+02 -.212E+01 -.175E+00 -.232E+01 0.642E-04 0.585E-04 0.373E-04
0.515E+02 -.138E+02 -.993E+01 -.547E+02 0.143E+02 0.963E+01 0.316E+01 -.367E+00 0.118E+00 -.150E-04 -.246E-04 0.563E-04
-.401E+01 -.243E+02 -.489E+02 0.519E+01 0.256E+02 0.516E+02 -.105E+01 -.118E+01 -.276E+01 0.211E-05 -.259E-05 0.312E-04
0.530E+01 -.120E+02 0.286E+02 -.436E+01 0.136E+02 -.327E+02 -.104E+01 -.167E+01 0.446E+01 0.350E-04 -.818E-05 0.273E-04
-.101E+01 -.316E+02 0.434E+02 0.397E+00 0.333E+02 -.460E+02 0.456E+00 -.161E+01 0.275E+01 0.239E-04 0.107E-04 -.321E-04
-.395E+02 -.321E+02 -.193E+02 0.417E+02 0.334E+02 0.211E+02 -.216E+01 -.142E+01 -.179E+01 -.172E-04 -.304E-05 0.548E-05
0.158E+02 -.378E+01 -.127E+02 -.168E+02 0.224E+01 0.167E+02 0.107E+01 0.170E+01 -.445E+01 0.396E-04 -.144E-06 0.263E-04
-----------------------------------------------------------------------------------------------
-.351E+01 -.910E+01 -.147E+02 0.142E-13 -.657E-13 0.497E-13 0.350E+01 0.909E+01 0.147E+02 0.109E-03 0.113E-02 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71452 2.14256 4.94826 0.154556 -0.075211 -0.080845
5.58352 4.50810 4.01633 0.071533 0.145477 -0.020912
3.28700 3.56666 6.74388 0.074959 -0.425566 -0.102327
3.67508 5.85174 5.38006 0.324525 0.258070 -0.389492
3.36162 2.16840 5.86833 -0.077579 0.172433 0.184069
6.02787 2.99158 4.44504 0.011285 -0.168224 0.079595
2.96384 5.16964 6.68253 -0.293856 -0.070141 0.428114
5.07311 5.99241 4.50222 -0.134686 -0.073508 0.014822
3.42050 1.04639 6.83619 -0.012771 -0.040700 0.010966
2.18044 2.07979 4.96778 -0.028681 -0.019977 -0.006776
6.58513 2.29127 3.26128 -0.021859 0.045813 -0.029109
7.02767 3.07647 5.54727 -0.003524 -0.017531 0.025332
1.49000 5.35169 6.60720 -0.003951 0.096289 -0.175214
3.46688 5.73753 7.96126 0.128449 0.112555 -0.064848
3.23118 8.80543 4.12263 -0.097793 -0.095603 0.382865
4.84515 6.74733 3.24305 -0.157357 0.049033 0.132239
6.10057 6.65646 5.35677 -0.006672 -0.063970 -0.000633
3.06679 8.54173 4.82050 0.073420 0.170764 -0.387845
-----------------------------------------------------------------------------------
total drift: -0.011319 -0.012804 -0.005213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3194928912 eV
energy without entropy= -91.3347401717 energy(sigma->0) = -91.32457532
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.219
2 1.236 2.977 0.005 4.218
3 1.237 2.974 0.005 4.215
4 1.235 2.973 0.005 4.214
5 0.673 0.957 0.306 1.936
6 0.672 0.960 0.309 1.941
7 0.673 0.966 0.315 1.954
8 0.671 0.949 0.299 1.920
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.679
User time (sec): 156.407
System time (sec): 1.272
Elapsed time (sec): 157.894
Maximum memory used (kb): 885240.
Average memory used (kb): N/A
Minor page faults: 157211
Major page faults: 0
Voluntary context switches: 4665