./iterations/neb0_image04_iter79_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 00:09:42
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 1.65 6 1.65
2 0.518 0.482 0.404- 6 1.63 8 1.66
3 0.324 0.361 0.677- 7 1.63 5 1.65
4 0.343 0.606 0.577- 18 0.97 7 1.65
5 0.330 0.231 0.577- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.585 0.338 0.438- 11 1.49 12 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 0.524 0.648 0.403- 16 1.48 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 0.132 0.530 0.698- 7 1.48
14 0.338 0.561 0.828- 7 1.48
15 0.398 0.730 0.393- 8 1.50
16 0.590 0.682 0.275- 8 1.48
17 0.606 0.696 0.519- 8 1.50
18 0.302 0.686 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)
0.467623080 0.231409470 0.485785000
0.518203030 0.482330950 0.404298810
0.323751850 0.360724160 0.677469420
0.342557510 0.605896280 0.576801080
0.330306120 0.230686160 0.576601960
0.584509220 0.337542130 0.438071500
0.279287950 0.516028100 0.700485110
0.523753010 0.647959110 0.403091190
0.329174220 0.109505650 0.662839560
0.213793470 0.234200900 0.484016840
0.650129750 0.280291120 0.316803220
0.681665650 0.350430010 0.550759550
0.131656280 0.529854030 0.698264420
0.338345320 0.561426880 0.828194880
0.398140560 0.729901320 0.392582600
0.589530380 0.682025580 0.274557280
0.605548810 0.695880450 0.518816090
0.302109900 0.686425660 0.541619460
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)
0.46762308 0.23140947 0.48578500
0.51820303 0.48233095 0.40429881
0.32375185 0.36072416 0.67746942
0.34255751 0.60589628 0.57680108
0.33030612 0.23068616 0.57660196
0.58450922 0.33754213 0.43807150
0.27928795 0.51602810 0.70048511
0.52375301 0.64795911 0.40309119
0.32917422 0.10950565 0.66283956
0.21379347 0.23420090 0.48401684
0.65012975 0.28029112 0.31680322
0.68166565 0.35043001 0.55075955
0.13165628 0.52985403 0.69826442
0.33834532 0.56142688 0.82819488
0.39814056 0.72990132 0.39258260
0.58953038 0.68202558 0.27455728
0.60554881 0.69588045 0.51881609
0.30210990 0.68642566 0.54161946
position of ions in cartesian coordinates (Angst):
4.67623080 2.31409470 4.85785000
5.18203030 4.82330950 4.04298810
3.23751850 3.60724160 6.77469420
3.42557510 6.05896280 5.76801080
3.30306120 2.30686160 5.76601960
5.84509220 3.37542130 4.38071500
2.79287950 5.16028100 7.00485110
5.23753010 6.47959110 4.03091190
3.29174220 1.09505650 6.62839560
2.13793470 2.34200900 4.84016840
6.50129750 2.80291120 3.16803220
6.81665650 3.50430010 5.50759550
1.31656280 5.29854030 6.98264420
3.38345320 5.61426880 8.28194880
3.98140560 7.29901320 3.92582600
5.89530380 6.82025580 2.74557280
6.05548810 6.95880450 5.18816090
3.02109900 6.86425660 5.41619460
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710754E+03 (-0.1431719E+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 = 1058.21853945
-Hartree energ DENC = -2850.43183689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28861108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00640789
eigenvalues EBANDS = -269.71833554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.07538820 eV
energy without entropy = 371.08179609 energy(sigma->0) = 371.07752416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3665900E+03 (-0.3537737E+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 = 1058.21853945
-Hartree energ DENC = -2850.43183689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28861108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00431877
eigenvalues EBANDS = -636.31908726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.48536314 eV
energy without entropy = 4.48104437 energy(sigma->0) = 4.48392355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9992823E+02 (-0.9961745E+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 = 1058.21853945
-Hartree energ DENC = -2850.43183689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28861108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02360310
eigenvalues EBANDS = -736.26659853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44286379 eV
energy without entropy = -95.46646689 energy(sigma->0) = -95.45073149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4356303E+01 (-0.4346021E+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 = 1058.21853945
-Hartree energ DENC = -2850.43183689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28861108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03467302
eigenvalues EBANDS = -740.63397173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79916708 eV
energy without entropy = -99.83384010 energy(sigma->0) = -99.81072475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8301319E-01 (-0.8297935E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6725835 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+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 = 1058.21853945
-Hartree energ DENC = -2850.43183689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28861108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03393202
eigenvalues EBANDS = -740.71624392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88218026 eV
energy without entropy = -99.91611228 energy(sigma->0) = -99.89349094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8494222E+01 (-0.2998934E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1197419 magnetization
Broyden mixing:
rms(total) = 0.11609E+01 rms(broyden)= 0.11606E+01
rms(prec ) = 0.12971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
1.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -2952.61143802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92379658
PAW double counting = 3103.87827716 -3042.28399033
entropy T*S EENTRO = 0.02041090
eigenvalues EBANDS = -635.16870530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38795837 eV
energy without entropy = -91.40836927 energy(sigma->0) = -91.39476200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8573249E+00 (-0.1727209E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0321565 magnetization
Broyden mixing:
rms(total) = 0.47869E+00 rms(broyden)= 0.47862E+00
rms(prec ) = 0.58783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.1258 1.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -2979.58285243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03527660
PAW double counting = 4732.99235685 -4671.52609321
entropy T*S EENTRO = 0.01646874
eigenvalues EBANDS = -609.31948070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53063351 eV
energy without entropy = -90.54710224 energy(sigma->0) = -90.53612309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3980997E+00 (-0.5561593E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0535306 magnetization
Broyden mixing:
rms(total) = 0.16468E+00 rms(broyden)= 0.16467E+00
rms(prec ) = 0.22987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1913 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -2995.18502476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28275886
PAW double counting = 5446.14155564 -5384.68351428
entropy T*S EENTRO = 0.01482579
eigenvalues EBANDS = -594.55682570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13253381 eV
energy without entropy = -90.14735960 energy(sigma->0) = -90.13747574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9434844E-01 (-0.1362338E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0570789 magnetization
Broyden mixing:
rms(total) = 0.43433E-01 rms(broyden)= 0.43410E-01
rms(prec ) = 0.90978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.4127 1.1060 1.1060 1.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3011.50077806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29337730
PAW double counting = 5735.82469412 -5674.41945584
entropy T*S EENTRO = 0.01344383
eigenvalues EBANDS = -579.10315736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03818537 eV
energy without entropy = -90.05162920 energy(sigma->0) = -90.04266664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9171693E-02 (-0.5531950E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0454049 magnetization
Broyden mixing:
rms(total) = 0.34097E-01 rms(broyden)= 0.34082E-01
rms(prec ) = 0.58019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
2.4032 2.4032 0.9339 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3021.56787766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69929928
PAW double counting = 5769.40759776 -5708.01673629
entropy T*S EENTRO = 0.01257287
eigenvalues EBANDS = -569.41756028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02901367 eV
energy without entropy = -90.04158654 energy(sigma->0) = -90.03320463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4016736E-02 (-0.1174172E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0508708 magnetization
Broyden mixing:
rms(total) = 0.13111E-01 rms(broyden)= 0.13107E-01
rms(prec ) = 0.31449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
2.7160 2.1018 0.9672 1.3332 1.1885 1.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3022.48592569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60810026
PAW double counting = 5698.78885858 -5637.35237384
entropy T*S EENTRO = 0.01259604
eigenvalues EBANDS = -568.45797640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03303041 eV
energy without entropy = -90.04562645 energy(sigma->0) = -90.03722909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2622523E-02 (-0.4476236E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0526689 magnetization
Broyden mixing:
rms(total) = 0.12979E-01 rms(broyden)= 0.12975E-01
rms(prec ) = 0.23312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
2.7030 2.7030 0.9555 1.2052 1.2052 1.1190 1.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3025.10495460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69310260
PAW double counting = 5708.20146279 -5646.75812749
entropy T*S EENTRO = 0.01253524
eigenvalues EBANDS = -565.93336211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03565293 eV
energy without entropy = -90.04818817 energy(sigma->0) = -90.03983135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3616384E-02 (-0.1733248E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0506988 magnetization
Broyden mixing:
rms(total) = 0.71536E-02 rms(broyden)= 0.71518E-02
rms(prec ) = 0.14092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7431
4.0034 2.4981 2.2230 0.9296 1.0709 1.0709 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3026.18817647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69004784
PAW double counting = 5697.90987710 -5636.46425307
entropy T*S EENTRO = 0.01236235
eigenvalues EBANDS = -564.85281772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03926932 eV
energy without entropy = -90.05163167 energy(sigma->0) = -90.04339010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3270679E-02 (-0.1079209E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0497629 magnetization
Broyden mixing:
rms(total) = 0.54265E-02 rms(broyden)= 0.54250E-02
rms(prec ) = 0.86012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7599
4.6755 2.4419 2.4419 1.1689 1.1689 1.1306 0.9004 0.9555 0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.63193771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72867893
PAW double counting = 5710.32733866 -5648.88161010
entropy T*S EENTRO = 0.01231839
eigenvalues EBANDS = -563.45101882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04254000 eV
energy without entropy = -90.05485838 energy(sigma->0) = -90.04664613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2664452E-02 (-0.4010035E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0492358 magnetization
Broyden mixing:
rms(total) = 0.39588E-02 rms(broyden)= 0.39580E-02
rms(prec ) = 0.59131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8631
5.8020 2.7260 2.2006 1.7499 1.0775 1.0775 1.1136 1.1136 0.9269 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.98382847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73225763
PAW double counting = 5709.15362115 -5647.71047129
entropy T*S EENTRO = 0.01233904
eigenvalues EBANDS = -563.10281315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04520445 eV
energy without entropy = -90.05754348 energy(sigma->0) = -90.04931746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1419299E-02 (-0.5264889E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0507949 magnetization
Broyden mixing:
rms(total) = 0.30942E-02 rms(broyden)= 0.30914E-02
rms(prec ) = 0.42847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
6.2381 3.0393 2.5805 1.8864 1.1049 1.1049 1.1665 1.1665 1.1444 0.9223
0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.81126139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71433285
PAW double counting = 5703.70577053 -5642.25938820
entropy T*S EENTRO = 0.01236824
eigenvalues EBANDS = -563.26213641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04662375 eV
energy without entropy = -90.05899199 energy(sigma->0) = -90.05074649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.8003074E-03 (-0.1915381E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0504965 magnetization
Broyden mixing:
rms(total) = 0.13513E-02 rms(broyden)= 0.13503E-02
rms(prec ) = 0.17887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
6.5777 3.2355 2.4781 2.0935 1.0868 1.0868 1.3223 1.1540 1.1540 0.9615
0.9226 0.8238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.89200832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71668547
PAW double counting = 5707.28326346 -5645.83823999
entropy T*S EENTRO = 0.01233747
eigenvalues EBANDS = -563.18315280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04742406 eV
energy without entropy = -90.05976153 energy(sigma->0) = -90.05153655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2473023E-03 (-0.3553772E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0505433 magnetization
Broyden mixing:
rms(total) = 0.71801E-03 rms(broyden)= 0.71774E-03
rms(prec ) = 0.99305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0327
7.1924 4.0659 2.6164 2.4539 1.8399 1.0643 1.0643 1.1393 1.1393 1.0206
1.0206 0.9040 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.82995684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71309724
PAW double counting = 5706.72831680 -5645.28283330
entropy T*S EENTRO = 0.01234753
eigenvalues EBANDS = -563.24233343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04767136 eV
energy without entropy = -90.06001889 energy(sigma->0) = -90.05178720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1832595E-03 (-0.2646554E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0504119 magnetization
Broyden mixing:
rms(total) = 0.36470E-03 rms(broyden)= 0.36452E-03
rms(prec ) = 0.49000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9540
7.3827 4.2246 2.6413 2.3304 1.7916 1.0478 1.0478 1.1274 1.1274 1.0488
1.0488 0.9128 0.9128 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.83052322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71363565
PAW double counting = 5708.12599944 -5646.68075002
entropy T*S EENTRO = 0.01234659
eigenvalues EBANDS = -563.24225371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04785462 eV
energy without entropy = -90.06020121 energy(sigma->0) = -90.05197015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1303588E-04 (-0.2199564E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0503582 magnetization
Broyden mixing:
rms(total) = 0.32189E-03 rms(broyden)= 0.32182E-03
rms(prec ) = 0.42344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9981
7.6090 4.3554 2.6197 2.4021 1.0791 1.0791 1.5290 1.5290 1.5021 1.2048
1.2048 1.0299 1.0299 0.9265 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.83786474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71400520
PAW double counting = 5708.17370098 -5646.72855694
entropy T*S EENTRO = 0.01234440
eigenvalues EBANDS = -563.23518720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04786765 eV
energy without entropy = -90.06021206 energy(sigma->0) = -90.05198245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.5500247E-04 (-0.8186613E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0503868 magnetization
Broyden mixing:
rms(total) = 0.29237E-03 rms(broyden)= 0.29225E-03
rms(prec ) = 0.37702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
7.8206 4.6585 2.8897 2.5046 2.0591 1.0584 1.0584 1.4116 1.1857 1.1857
1.1702 1.1702 0.9317 0.9317 0.8739 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.83473115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71394964
PAW double counting = 5707.56664509 -5646.12140968
entropy T*S EENTRO = 0.01234459
eigenvalues EBANDS = -563.23841180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04792266 eV
energy without entropy = -90.06026725 energy(sigma->0) = -90.05203752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.5652865E-05 (-0.1482533E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0503868 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1058.21853945
-Hartree energ DENC = -3027.83485959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71403091
PAW double counting = 5707.71564217 -5646.27039826
entropy T*S EENTRO = 0.01234618
eigenvalues EBANDS = -563.23838036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04792831 eV
energy without entropy = -90.06027448 energy(sigma->0) = -90.05204370
--------------------------------------------------------------------------------------------------------
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 -79.5660 2 -79.4598 3 -79.7939 4 -79.9829 5 -93.1419
6 -92.9672 7 -93.1629 8 -92.6078 9 -39.7080 10 -39.6361
11 -39.5104 12 -39.4404 13 -39.8117 14 -39.7285 15 -39.6431
16 -39.1372 17 -39.4360 18 -44.2990
E-fermi : -5.5788 XC(G=0): -2.6144 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.659 -16.734 -0.048 -0.021 0.010 0.061 0.026 -0.013
-16.734 20.532 0.062 0.027 -0.013 -0.078 -0.033 0.017
-0.048 0.062 -10.237 0.017 -0.042 12.643 -0.022 0.056
-0.021 0.027 0.017 -10.231 0.063 -0.022 12.635 -0.084
0.010 -0.013 -0.042 0.063 -10.307 0.056 -0.084 12.736
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0.026 -0.033 -0.022 12.635 -0.084 0.030 -15.523 0.113
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total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.170 0.071 -0.036 0.069 0.029 -0.015
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0.170 0.158 2.285 -0.036 0.082 0.295 -0.023 0.057
0.071 0.068 -0.036 2.288 -0.115 -0.023 0.290 -0.085
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-0.015 -0.007 0.057 -0.085 0.391 0.016 -0.024 0.071
------------------------ 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 -67.87515 1235.12839 -109.03685 -57.13633 -117.61141 -690.07922
Hartree 708.18107 1614.16072 705.49075 -29.03880 -61.68926 -494.10415
E(xc) -204.51503 -203.59338 -204.59025 -0.06596 -0.24223 -0.50317
Local -1227.99068 -3391.51825 -1191.69694 78.12081 169.31314 1172.87498
n-local 14.99384 16.33651 16.19628 -1.51622 -0.08115 1.02733
augment 7.92889 5.95726 8.09804 0.68330 0.56174 0.28321
Kinetic 759.95622 712.85934 766.24598 9.52109 9.40245 9.36462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7877706 -3.1363415 -1.7599344 0.5678963 -0.3467188 -1.1363960
in kB -2.8643256 -5.0249752 -2.8197270 0.9098706 -0.5555051 -1.8207080
external PRESSURE = -3.5696759 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
-----------------------------------------------------------------------------------------------
-.495E+02 0.199E+03 0.661E+02 0.538E+02 -.219E+03 -.746E+02 -.442E+01 0.199E+02 0.862E+01 -.152E-03 0.581E-04 0.160E-04
-.479E+02 -.365E+02 0.139E+03 0.342E+02 0.341E+02 -.146E+03 0.136E+02 0.277E+01 0.632E+01 -.136E-03 0.234E-03 -.228E-03
0.542E+02 0.739E+02 -.174E+03 -.464E+02 -.803E+02 0.189E+03 -.773E+01 0.634E+01 -.152E+02 -.207E-03 -.221E-03 0.546E-04
0.392E+02 -.136E+03 -.124E+02 -.117E+02 0.121E+03 0.347E+01 -.274E+02 0.156E+02 0.919E+01 0.400E-03 -.134E-03 -.103E-03
0.111E+03 0.145E+03 -.110E+02 -.114E+03 -.147E+03 0.104E+02 0.273E+01 0.228E+01 0.523E+00 -.925E-03 0.126E-03 0.648E-03
-.172E+03 0.618E+02 0.471E+02 0.176E+03 -.621E+02 -.468E+02 -.352E+01 0.110E+00 -.227E+00 0.378E-03 0.133E-02 -.547E-03
0.107E+03 -.680E+02 -.145E+03 -.109E+03 0.699E+02 0.148E+03 0.212E+01 -.180E+01 -.227E+01 0.801E-04 -.125E-03 -.112E-03
-.530E+02 -.147E+03 0.603E+02 0.569E+02 0.152E+03 -.626E+02 -.355E+01 -.502E+01 0.222E+01 -.658E-04 -.710E-03 -.683E-04
0.948E+01 0.427E+02 -.274E+02 -.945E+01 -.452E+02 0.292E+02 0.241E-01 0.258E+01 -.187E+01 -.867E-04 -.571E-04 0.156E-04
0.457E+02 0.159E+02 0.271E+02 -.482E+02 -.159E+02 -.291E+02 0.246E+01 -.747E-01 0.198E+01 -.796E-04 -.158E-04 0.236E-04
-.323E+02 0.215E+02 0.394E+02 0.336E+02 -.227E+02 -.419E+02 -.139E+01 0.121E+01 0.256E+01 0.920E-04 -.143E-04 -.606E-04
-.468E+02 0.423E+01 -.278E+02 0.488E+02 -.391E+01 0.302E+02 -.202E+01 -.248E+00 -.236E+01 0.104E-03 0.366E-04 -.147E-04
0.512E+02 -.102E+02 -.133E+02 -.545E+02 0.105E+02 0.133E+02 0.317E+01 -.287E+00 0.506E-01 -.434E-04 -.148E-04 0.279E-04
-.683E+01 -.193E+02 -.491E+02 0.816E+01 0.203E+02 0.521E+02 -.131E+01 -.101E+01 -.279E+01 -.111E-04 0.296E-04 0.374E-04
0.209E+02 -.374E+02 0.244E+02 -.232E+02 0.389E+02 -.249E+02 0.236E+01 -.169E+01 0.336E+00 0.568E-04 0.127E-04 0.156E-05
-.221E+02 -.220E+02 0.387E+02 0.238E+02 0.228E+02 -.416E+02 -.134E+01 -.720E+00 0.271E+01 0.224E-05 0.812E-05 0.100E-04
-.349E+02 -.287E+02 -.220E+02 0.365E+02 0.297E+02 0.243E+02 -.168E+01 -.976E+00 -.239E+01 -.510E-04 0.347E-05 -.537E-04
0.514E+02 -.910E+02 0.297E+02 -.550E+02 0.980E+02 -.328E+02 0.331E+01 -.703E+01 0.325E+01 0.951E-04 -.928E-04 0.543E-04
-----------------------------------------------------------------------------------------------
0.247E+02 -.319E+02 -.106E+02 0.213E-13 0.853E-13 0.924E-13 -.247E+02 0.319E+02 0.106E+02 -.550E-03 0.450E-03 -.298E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67623 2.31409 4.85785 -0.146519 0.021005 0.106590
5.18203 4.82331 4.04299 -0.177381 0.281130 -0.217808
3.23752 3.60724 6.77469 0.059178 -0.087355 0.001172
3.42558 6.05896 5.76801 -0.010056 -0.096344 0.285811
3.30306 2.30686 5.76602 0.063100 0.010291 -0.119519
5.84509 3.37542 4.38071 0.121698 -0.176372 0.092393
2.79288 5.16028 7.00485 -0.066911 0.076895 0.054466
5.23753 6.47959 4.03091 0.340917 0.019848 -0.074507
3.29174 1.09506 6.62840 0.046955 -0.006055 -0.059921
2.13793 2.34201 4.84017 -0.049457 -0.020494 0.012220
6.50130 2.80291 3.16803 -0.096330 0.041387 0.065867
6.81666 3.50430 5.50760 0.026065 0.071055 -0.053970
1.31656 5.29854 6.98264 -0.169514 -0.012217 0.053898
3.38345 5.61427 8.28195 0.015302 -0.032638 0.165152
3.98141 7.29901 3.92583 0.063996 -0.191475 -0.177426
5.89530 6.82026 2.74557 0.295044 0.042789 -0.144129
6.05549 6.95880 5.18816 -0.075582 0.036693 -0.105921
3.02110 6.86426 5.41619 -0.240506 0.021859 0.115632
-----------------------------------------------------------------------------------
total drift: 0.001664 0.007706 -0.007128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0479283083 eV
energy without entropy= -90.0602744839 energy(sigma->0) = -90.05204370
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.217
3 1.235 2.979 0.005 4.218
4 1.244 2.966 0.010 4.219
5 0.672 0.954 0.303 1.929
6 0.670 0.957 0.311 1.938
7 0.675 0.970 0.305 1.950
8 0.680 0.957 0.208 1.845
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
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): 157.482
User time (sec): 156.638
System time (sec): 0.844
Elapsed time (sec): 157.640
Maximum memory used (kb): 891096.
Average memory used (kb): N/A
Minor page faults: 144219
Major page faults: 0
Voluntary context switches: 2830