./iterations/neb0_image07_iter287_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 09:54:01
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 0.481 0.202 0.503- 5 1.64 6 1.65
2 0.566 0.449 0.435- 8 1.63 6 1.63
3 0.319 0.359 0.652- 7 1.64 5 1.64
4 0.352 0.589 0.513- 7 1.65 8 1.65
5 0.341 0.210 0.586- 10 1.48 9 1.49 1 1.64 3 1.64
6 0.610 0.293 0.456- 12 1.49 11 1.49 2 1.63 1 1.65
7 0.289 0.520 0.649- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.497 0.597 0.433- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.340 0.113 0.699- 5 1.49
10 0.233 0.182 0.489- 5 1.48
11 0.661 0.245 0.325- 6 1.49
12 0.713 0.284 0.562- 6 1.49
13 0.142 0.541 0.653- 7 1.49
14 0.355 0.583 0.765- 7 1.48
15 0.341 0.906 0.482- 18 0.75
16 0.472 0.638 0.293- 8 1.48
17 0.592 0.691 0.499- 8 1.49
18 0.307 0.870 0.538- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.481194390 0.201584820 0.503178390
0.565880440 0.449000510 0.434573630
0.319001720 0.358994150 0.652142210
0.352127200 0.589334370 0.512948190
0.340536410 0.210095190 0.586322930
0.609888960 0.293298420 0.455504970
0.289002920 0.519961660 0.648592550
0.496628640 0.596639570 0.433268210
0.340454380 0.113360410 0.699141720
0.232869720 0.182173720 0.488512740
0.661391310 0.245305440 0.324578270
0.712668350 0.284401130 0.562375630
0.141926980 0.540720410 0.653166630
0.355012560 0.583292310 0.765277330
0.340924930 0.906328290 0.481901230
0.471514410 0.637771320 0.293017940
0.591879710 0.690687980 0.498983940
0.307182710 0.869568220 0.537571190
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)
0.48119439 0.20158482 0.50317839
0.56588044 0.44900051 0.43457363
0.31900172 0.35899415 0.65214221
0.35212720 0.58933437 0.51294819
0.34053641 0.21009519 0.58632293
0.60988896 0.29329842 0.45550497
0.28900292 0.51996166 0.64859255
0.49662864 0.59663957 0.43326821
0.34045438 0.11336041 0.69914172
0.23286972 0.18217372 0.48851274
0.66139131 0.24530544 0.32457827
0.71266835 0.28440113 0.56237563
0.14192698 0.54072041 0.65316663
0.35501256 0.58329231 0.76527733
0.34092493 0.90632829 0.48190123
0.47151441 0.63777132 0.29301794
0.59187971 0.69068798 0.49898394
0.30718271 0.86956822 0.53757119
position of ions in cartesian coordinates (Angst):
4.81194390 2.01584820 5.03178390
5.65880440 4.49000510 4.34573630
3.19001720 3.58994150 6.52142210
3.52127200 5.89334370 5.12948190
3.40536410 2.10095190 5.86322930
6.09888960 2.93298420 4.55504970
2.89002920 5.19961660 6.48592550
4.96628640 5.96639570 4.33268210
3.40454380 1.13360410 6.99141720
2.32869720 1.82173720 4.88512740
6.61391310 2.45305440 3.24578270
7.12668350 2.84401130 5.62375630
1.41926980 5.40720410 6.53166630
3.55012560 5.83292310 7.65277330
3.40924930 9.06328290 4.81901230
4.71514410 6.37771320 2.93017940
5.91879710 6.90687980 4.98983940
3.07182710 8.69568220 5.37571190
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4059 (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) : 0.3727058E+03 (-0.1432606E+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 = 1099.16116511
-Hartree energ DENC = -2889.22688405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15269069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00725087
eigenvalues EBANDS = -270.11320452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.70583610 eV
energy without entropy = 372.69858523 energy(sigma->0) = 372.70341914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3686036E+03 (-0.3577036E+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 = 1099.16116511
-Hartree energ DENC = -2889.22688405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15269069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00628562
eigenvalues EBANDS = -638.71582000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.10225538 eV
energy without entropy = 4.09596975 energy(sigma->0) = 4.10016017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1004922E+03 (-0.1001659E+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 = 1099.16116511
-Hartree energ DENC = -2889.22688405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15269069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01377431
eigenvalues EBANDS = -739.21554739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.38998333 eV
energy without entropy = -96.40375764 energy(sigma->0) = -96.39457477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4847912E+01 (-0.4835279E+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 = 1099.16116511
-Hartree energ DENC = -2889.22688405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15269069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01622255
eigenvalues EBANDS = -744.06590793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23789563 eV
energy without entropy = -101.25411818 energy(sigma->0) = -101.24330314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9596289E-01 (-0.9592147E-01)
number of electron 50.0000087 magnetization
augmentation part 2.7089074 magnetization
Broyden mixing:
rms(total) = 0.22812E+01 rms(broyden)= 0.22803E+01
rms(prec ) = 0.27840E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -2889.22688405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15269069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01598365
eigenvalues EBANDS = -744.16163192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33385852 eV
energy without entropy = -101.34984217 energy(sigma->0) = -101.33918640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8710069E+01 (-0.3100196E+01)
number of electron 50.0000074 magnetization
augmentation part 2.1433798 magnetization
Broyden mixing:
rms(total) = 0.11935E+01 rms(broyden)= 0.11931E+01
rms(prec ) = 0.13265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
1.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -2991.54658763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99268081
PAW double counting = 3170.07450042 -3108.48229233
entropy T*S EENTRO = 0.01882990
eigenvalues EBANDS = -638.47723697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62378948 eV
energy without entropy = -92.64261938 energy(sigma->0) = -92.63006612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8836948E+00 (-0.1714244E+00)
number of electron 50.0000074 magnetization
augmentation part 2.0562730 magnetization
Broyden mixing:
rms(total) = 0.47896E+00 rms(broyden)= 0.47889E+00
rms(prec ) = 0.58314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1133 1.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3018.55010895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20695983
PAW double counting = 4912.48331886 -4851.03234403
entropy T*S EENTRO = 0.01607597
eigenvalues EBANDS = -612.66031272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74009473 eV
energy without entropy = -91.75617070 energy(sigma->0) = -91.74545339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3803289E+00 (-0.5388541E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0747111 magnetization
Broyden mixing:
rms(total) = 0.16237E+00 rms(broyden)= 0.16236E+00
rms(prec ) = 0.22223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.1948 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3034.38387055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51622104
PAW double counting = 5688.32156956 -5626.88825966
entropy T*S EENTRO = 0.01424308
eigenvalues EBANDS = -597.73598557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35976581 eV
energy without entropy = -91.37400888 energy(sigma->0) = -91.36451350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8473036E-01 (-0.1289937E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0766423 magnetization
Broyden mixing:
rms(total) = 0.42440E-01 rms(broyden)= 0.42420E-01
rms(prec ) = 0.86547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
2.4602 1.0959 1.0959 1.7170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3050.24061229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51807088
PAW double counting = 5989.61944418 -5928.24188184
entropy T*S EENTRO = 0.01419939
eigenvalues EBANDS = -582.74057207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27503545 eV
energy without entropy = -91.28923484 energy(sigma->0) = -91.27976858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9679777E-02 (-0.4543289E-02)
number of electron 50.0000074 magnetization
augmentation part 2.0665824 magnetization
Broyden mixing:
rms(total) = 0.30033E-01 rms(broyden)= 0.30022E-01
rms(prec ) = 0.53246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
2.5073 2.5073 0.9605 1.1713 1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3060.52890177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91487539
PAW double counting = 6002.04871407 -5940.68440168
entropy T*S EENTRO = 0.01462710
eigenvalues EBANDS = -572.82658509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26535567 eV
energy without entropy = -91.27998277 energy(sigma->0) = -91.27023137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5106982E-02 (-0.1405986E-02)
number of electron 50.0000074 magnetization
augmentation part 2.0742744 magnetization
Broyden mixing:
rms(total) = 0.16036E-01 rms(broyden)= 0.16027E-01
rms(prec ) = 0.30980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
2.8504 1.9967 1.9967 0.9464 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3061.67136731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80527408
PAW double counting = 5915.03507187 -5853.62066197
entropy T*S EENTRO = 0.01457152
eigenvalues EBANDS = -571.62966715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27046265 eV
energy without entropy = -91.28503417 energy(sigma->0) = -91.27531982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2849801E-02 (-0.2970617E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0740731 magnetization
Broyden mixing:
rms(total) = 0.11161E-01 rms(broyden)= 0.11160E-01
rms(prec ) = 0.19344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8753
4.0664 2.5538 2.1402 1.1763 1.1763 0.9389 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3064.81996187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91568716
PAW double counting = 5939.78396436 -5878.36900606
entropy T*S EENTRO = 0.01458856
eigenvalues EBANDS = -568.59490093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27331245 eV
energy without entropy = -91.28790102 energy(sigma->0) = -91.27817531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4183594E-02 (-0.3140262E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0698466 magnetization
Broyden mixing:
rms(total) = 0.64675E-02 rms(broyden)= 0.64611E-02
rms(prec ) = 0.10152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
4.3086 2.5023 2.2204 1.2322 1.0033 1.0033 1.1277 1.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3066.87470407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94958876
PAW double counting = 5945.35313394 -5883.94247992
entropy T*S EENTRO = 0.01468973
eigenvalues EBANDS = -566.57404079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27749605 eV
energy without entropy = -91.29218578 energy(sigma->0) = -91.28239262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2968287E-02 (-0.9703408E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0719370 magnetization
Broyden mixing:
rms(total) = 0.27127E-02 rms(broyden)= 0.27096E-02
rms(prec ) = 0.51097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
5.9703 2.7767 2.3356 1.8547 1.1163 1.1163 0.9448 1.0328 1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3066.84820274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92872137
PAW double counting = 5941.95962711 -5880.54433007
entropy T*S EENTRO = 0.01467244
eigenvalues EBANDS = -566.58726875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28046433 eV
energy without entropy = -91.29513677 energy(sigma->0) = -91.28535515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1993036E-02 (-0.2473416E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0719585 magnetization
Broyden mixing:
rms(total) = 0.20169E-02 rms(broyden)= 0.20165E-02
rms(prec ) = 0.32910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
6.2958 2.8159 2.2140 2.2140 1.1638 1.1638 0.9559 0.9919 1.0148 1.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3067.09667989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93053257
PAW double counting = 5943.20397558 -5881.79087179
entropy T*S EENTRO = 0.01468653
eigenvalues EBANDS = -566.34041666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28245737 eV
energy without entropy = -91.29714390 energy(sigma->0) = -91.28735288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8688764E-03 (-0.9030585E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0719763 magnetization
Broyden mixing:
rms(total) = 0.12054E-02 rms(broyden)= 0.12050E-02
rms(prec ) = 0.19568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1255
7.1267 3.6085 2.6130 2.0013 1.8271 0.9495 0.9495 1.1200 1.1200 1.0322
1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3067.04618277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92512261
PAW double counting = 5941.86354151 -5880.44945036
entropy T*S EENTRO = 0.01468145
eigenvalues EBANDS = -566.38735500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28332625 eV
energy without entropy = -91.29800769 energy(sigma->0) = -91.28822006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.5376969E-03 (-0.1006907E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0713522 magnetization
Broyden mixing:
rms(total) = 0.13053E-02 rms(broyden)= 0.13044E-02
rms(prec ) = 0.16902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0787
7.2683 3.7752 2.6165 2.1912 1.8404 1.1522 1.1522 0.9371 0.9645 0.9645
1.0411 1.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3067.10272917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92938599
PAW double counting = 5944.11594672 -5882.70287724
entropy T*S EENTRO = 0.01468441
eigenvalues EBANDS = -566.33459096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28386394 eV
energy without entropy = -91.29854835 energy(sigma->0) = -91.28875875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1076250E-03 (-0.1869971E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0715043 magnetization
Broyden mixing:
rms(total) = 0.31885E-03 rms(broyden)= 0.31826E-03
rms(prec ) = 0.49978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0794
7.4574 4.0496 2.5207 2.5207 1.9001 1.1563 1.1563 1.1725 1.1725 1.1137
0.9526 0.9526 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3067.06532921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92729711
PAW double counting = 5941.99414029 -5880.58079597
entropy T*S EENTRO = 0.01468539
eigenvalues EBANDS = -566.37028549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28397157 eV
energy without entropy = -91.29865695 energy(sigma->0) = -91.28886670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.7888456E-04 (-0.1731268E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0715220 magnetization
Broyden mixing:
rms(total) = 0.50790E-03 rms(broyden)= 0.50753E-03
rms(prec ) = 0.64524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1019
7.7099 4.6256 2.6586 2.6586 1.9848 1.6167 1.0775 1.0775 1.1450 1.1450
0.9701 0.9701 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3067.04387008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92644316
PAW double counting = 5941.11539339 -5879.70208622
entropy T*S EENTRO = 0.01468522
eigenvalues EBANDS = -566.39093223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28405045 eV
energy without entropy = -91.29873567 energy(sigma->0) = -91.28894553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2384859E-04 (-0.3647163E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0715590 magnetization
Broyden mixing:
rms(total) = 0.44045E-03 rms(broyden)= 0.44042E-03
rms(prec ) = 0.55517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0554
7.8130 4.7540 2.6989 2.6989 1.9481 1.6631 1.1358 1.1358 1.1428 1.1428
0.9571 0.9571 0.9170 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3067.04197998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92644747
PAW double counting = 5941.25277309 -5879.83938707
entropy T*S EENTRO = 0.01468351
eigenvalues EBANDS = -566.39292762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28407430 eV
energy without entropy = -91.29875781 energy(sigma->0) = -91.28896880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5387021E-05 (-0.2311670E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0715590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.16116511
-Hartree energ DENC = -3067.05052492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92692742
PAW double counting = 5941.60091981 -5880.18764090
entropy T*S EENTRO = 0.01468280
eigenvalues EBANDS = -566.38476021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28407969 eV
energy without entropy = -91.29876248 energy(sigma->0) = -91.28897395
--------------------------------------------------------------------------------------------------------
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 -79.6809 2 -79.7500 3 -79.7155 4 -79.6702 5 -93.0905
6 -93.1582 7 -93.1324 8 -93.1519 9 -39.6405 10 -39.5997
11 -39.6835 12 -39.6428 13 -39.7213 14 -39.6256 15 -40.4532
16 -39.6968 17 -39.6280 18 -40.4604
E-fermi : -5.6593 XC(G=0): -2.5821 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3250 2.00000
2 -23.7916 2.00000
3 -23.7726 2.00000
4 -23.2331 2.00000
5 -14.3358 2.00000
6 -13.2670 2.00000
7 -12.9200 2.00000
8 -11.0966 2.00000
9 -10.2833 2.00000
10 -9.5659 2.00000
11 -9.2724 2.00000
12 -9.2203 2.00000
13 -9.2007 2.00000
14 -9.0670 2.00000
15 -8.7169 2.00000
16 -8.6531 2.00000
17 -8.2284 2.00000
18 -7.6013 2.00000
19 -7.3748 2.00000
20 -7.2578 2.00000
21 -7.0934 2.00000
22 -6.8194 2.00000
23 -6.1398 2.00354
24 -6.1197 2.00535
25 -5.8212 1.98505
26 0.1680 0.00000
27 0.3643 0.00000
28 0.5527 0.00000
29 0.5949 0.00000
30 0.8281 0.00000
31 1.3404 0.00000
32 1.3864 0.00000
33 1.5241 0.00000
34 1.5684 0.00000
35 1.8119 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.7922 2.00000
3 -23.7729 2.00000
4 -23.2336 2.00000
5 -14.3360 2.00000
6 -13.2673 2.00000
7 -12.9205 2.00000
8 -11.0973 2.00000
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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
13.678 -16.759 -0.046 -0.018 0.007 0.058 0.023 -0.009
-16.759 20.564 0.059 0.023 -0.009 -0.074 -0.029 0.011
-0.046 0.059 -10.251 0.012 -0.035 12.663 -0.016 0.046
-0.018 0.023 0.012 -10.249 0.063 -0.016 12.660 -0.085
0.007 -0.009 -0.035 0.063 -10.342 0.046 -0.085 12.785
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0.023 -0.029 -0.016 12.660 -0.085 0.021 -15.558 0.114
-0.009 0.011 0.046 -0.085 12.785 -0.062 0.114 -15.725
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.162 0.062 -0.030 0.066 0.025 -0.012
0.573 0.140 0.151 0.057 -0.022 0.030 0.011 -0.005
0.162 0.151 2.268 -0.025 0.068 0.284 -0.017 0.048
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-0.012 -0.005 0.048 -0.085 0.411 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 215.38855 1363.36115 -479.59057 -140.43149 -135.54379 -689.76104
Hartree 895.70496 1783.16234 388.19293 -92.47059 -82.56594 -445.76686
E(xc) -204.67692 -204.00167 -205.04369 -0.10942 -0.16776 -0.61987
Local -1688.78845 -3702.04734 -500.87568 229.08246 211.10612 1111.78141
n-local 14.91618 13.01296 15.36927 0.56395 -0.06393 0.38660
augment 7.63070 7.03747 8.14462 0.08291 0.22410 0.76712
Kinetic 749.58727 729.78297 763.35466 2.72631 7.34979 23.66213
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7046487 -2.1590776 -2.9154118 -0.5558706 0.3385922 0.4494983
in kB -4.3333269 -3.4592252 -4.6710066 -0.8906033 0.5424848 0.7201760
external PRESSURE = -4.1545196 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
-----------------------------------------------------------------------------------------------
-.509E+02 0.193E+03 0.484E+02 0.538E+02 -.211E+03 -.557E+02 -.258E+01 0.189E+02 0.720E+01 0.418E-04 -.407E-03 0.136E-04
-.148E+03 -.450E+02 0.100E+03 0.153E+03 0.466E+02 -.104E+03 -.514E+01 -.168E+01 0.414E+01 0.132E-03 0.127E-03 -.171E-03
0.951E+02 0.430E+02 -.167E+03 -.935E+02 -.459E+02 0.181E+03 -.155E+01 0.291E+01 -.139E+02 -.102E-03 -.173E-03 0.689E-03
0.117E+03 -.156E+03 0.543E+02 -.132E+03 0.168E+03 -.651E+02 0.154E+02 -.116E+02 0.108E+02 0.173E-04 0.338E-03 0.275E-03
0.107E+03 0.140E+03 -.378E+02 -.110E+03 -.142E+03 0.375E+02 0.232E+01 0.260E+01 0.348E+00 -.283E-03 0.208E-03 0.407E-03
-.169E+03 0.762E+02 0.462E+02 0.173E+03 -.771E+02 -.465E+02 -.359E+01 0.841E+00 0.279E+00 0.219E-03 -.218E-03 -.828E-04
0.111E+03 -.887E+02 -.128E+03 -.112E+03 0.907E+02 0.130E+03 0.119E+01 -.192E+01 -.284E+01 -.931E-04 -.397E-03 0.532E-03
-.692E+02 -.149E+03 0.900E+02 0.710E+02 0.151E+03 -.915E+02 -.187E+01 -.254E+01 0.155E+01 0.155E-03 0.458E-03 -.230E-03
0.854E+01 0.357E+02 -.389E+02 -.849E+01 -.378E+02 0.413E+02 0.161E-01 0.208E+01 -.244E+01 -.531E-04 -.694E-04 0.799E-04
0.433E+02 0.209E+02 0.267E+02 -.458E+02 -.216E+02 -.288E+02 0.231E+01 0.612E+00 0.214E+01 -.615E-04 -.259E-04 0.480E-05
-.289E+02 0.207E+02 0.430E+02 0.299E+02 -.218E+02 -.458E+02 -.112E+01 0.997E+00 0.283E+01 0.659E-04 -.626E-04 -.128E-03
-.455E+02 0.101E+02 -.273E+02 0.478E+02 -.103E+02 0.296E+02 -.220E+01 0.205E+00 -.230E+01 0.756E-04 -.581E-05 0.778E-04
0.505E+02 -.139E+02 -.128E+02 -.536E+02 0.144E+02 0.128E+02 0.317E+01 -.432E+00 -.132E+00 -.546E-04 -.197E-04 0.121E-03
-.791E+01 -.257E+02 -.487E+02 0.937E+01 0.271E+02 0.514E+02 -.142E+01 -.138E+01 -.251E+01 -.870E-05 0.536E-04 0.121E-03
-.119E+01 -.971E+01 0.207E+02 0.353E+01 0.123E+02 -.246E+02 -.230E+01 -.248E+01 0.381E+01 0.579E-04 0.532E-05 0.104E-04
0.115E+01 -.233E+02 0.498E+02 -.178E+01 0.242E+02 -.529E+02 0.528E+00 -.893E+00 0.305E+01 0.338E-04 0.950E-04 -.123E-03
-.360E+02 -.371E+02 -.109E+02 0.379E+02 0.391E+02 0.124E+02 -.204E+01 -.198E+01 -.137E+01 -.700E-05 0.101E-03 -.161E-04
0.194E+02 0.240E+01 -.155E+02 -.217E+02 -.497E+01 0.194E+02 0.231E+01 0.253E+01 -.379E+01 0.445E-04 0.104E-04 0.603E-04
-----------------------------------------------------------------------------------------------
-.346E+01 -.680E+01 -.687E+01 -.103E-12 -.147E-12 0.284E-13 0.344E+01 0.680E+01 0.683E+01 0.180E-03 0.172E-04 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81194 2.01585 5.03178 0.381349 0.101772 -0.164663
5.65880 4.49001 4.34574 0.127820 -0.055653 -0.037391
3.19002 3.58994 6.52142 0.029495 -0.014646 0.040439
3.52127 5.89334 5.12948 0.024700 0.001774 -0.095129
3.40536 2.10095 5.86323 -0.223105 0.047903 0.108477
6.09889 2.93298 4.55505 -0.086843 -0.098473 0.035136
2.89003 5.19962 6.48593 0.061364 0.041162 -0.006557
4.96629 5.96640 4.33268 -0.055849 0.028650 0.091040
3.40454 1.13360 6.99142 0.073213 -0.014911 -0.038785
2.32870 1.82174 4.88513 -0.172524 -0.031793 -0.021510
6.61391 2.45305 3.24578 -0.059162 -0.140104 0.045472
7.12668 2.84401 5.62376 0.083082 0.045981 0.012842
1.41927 5.40720 6.53167 0.002992 0.058752 -0.144232
3.55013 5.83292 7.65277 0.037043 -0.033355 0.153232
3.40925 9.06328 4.81901 0.045662 0.086938 -0.092082
4.71514 6.37771 2.93018 -0.100850 0.002617 -0.028442
5.91880 6.90688 4.98984 -0.128488 0.016726 0.078421
3.07183 8.69568 5.37571 -0.039899 -0.043341 0.063733
-----------------------------------------------------------------------------------
total drift: -0.017911 0.003757 -0.040618
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2840796876 eV
energy without entropy= -91.2987624833 energy(sigma->0) = -91.28897395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.230 2.995 0.004 4.229
3 1.233 2.983 0.004 4.220
4 1.238 2.965 0.005 4.208
5 0.673 0.959 0.311 1.944
6 0.670 0.955 0.309 1.935
7 0.672 0.958 0.307 1.938
8 0.671 0.956 0.308 1.935
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.75 1.26 26.17
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 152.685
User time (sec): 151.929
System time (sec): 0.756
Elapsed time (sec): 153.215
Maximum memory used (kb): 886896.
Average memory used (kb): N/A
Minor page faults: 140836
Major page faults: 0
Voluntary context switches: 4136