iterations/neb0_image04_iter97_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 01:00:09
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 0.467 0.233 0.489- 5 1.64 6 1.65
2 0.517 0.485 0.403- 6 1.63 8 1.66
3 0.323 0.357 0.681- 7 1.64 5 1.65
4 0.343 0.604 0.578- 18 0.97 7 1.65
5 0.329 0.229 0.577- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.584 0.340 0.440- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.279 0.514 0.701- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.526 0.650 0.401- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.329 0.104 0.659- 5 1.49
10 0.213 0.233 0.485- 5 1.49
11 0.646 0.283 0.318- 6 1.48
12 0.683 0.351 0.551- 6 1.49
13 0.131 0.532 0.694- 7 1.50
14 0.341 0.561 0.827- 7 1.49
15 0.403 0.733 0.393- 8 1.49
16 0.593 0.682 0.271- 8 1.50
17 0.605 0.700 0.519- 8 1.50
18 0.297 0.681 0.543- 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)
0.467480530 0.233321860 0.488710120
0.517490550 0.484739120 0.402875520
0.322875610 0.357402400 0.680754180
0.342765430 0.603987670 0.578366220
0.329209110 0.228899890 0.577492290
0.583503660 0.339968880 0.440249270
0.279015390 0.513902860 0.700845450
0.526415410 0.650345770 0.401343040
0.329385760 0.104088190 0.658666090
0.212543990 0.233491660 0.485154670
0.646441680 0.283168520 0.318424820
0.682861740 0.350531190 0.551229790
0.130734110 0.531772870 0.693889350
0.341253810 0.560575480 0.827431350
0.403117270 0.733185100 0.393320020
0.593271870 0.682074240 0.270845050
0.605033320 0.699705530 0.518937080
0.296686860 0.681356730 0.542523660
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)
0.46748053 0.23332186 0.48871012
0.51749055 0.48473912 0.40287552
0.32287561 0.35740240 0.68075418
0.34276543 0.60398767 0.57836622
0.32920911 0.22889989 0.57749229
0.58350366 0.33996888 0.44024927
0.27901539 0.51390286 0.70084545
0.52641541 0.65034577 0.40134304
0.32938576 0.10408819 0.65866609
0.21254399 0.23349166 0.48515467
0.64644168 0.28316852 0.31842482
0.68286174 0.35053119 0.55122979
0.13073411 0.53177287 0.69388935
0.34125381 0.56057548 0.82743135
0.40311727 0.73318510 0.39332002
0.59327187 0.68207424 0.27084505
0.60503332 0.69970553 0.51893708
0.29668686 0.68135673 0.54252366
position of ions in cartesian coordinates (Angst):
4.67480530 2.33321860 4.88710120
5.17490550 4.84739120 4.02875520
3.22875610 3.57402400 6.80754180
3.42765430 6.03987670 5.78366220
3.29209110 2.28899890 5.77492290
5.83503660 3.39968880 4.40249270
2.79015390 5.13902860 7.00845450
5.26415410 6.50345770 4.01343040
3.29385760 1.04088190 6.58666090
2.12543990 2.33491660 4.85154670
6.46441680 2.83168520 3.18424820
6.82861740 3.50531190 5.51229790
1.30734110 5.31772870 6.93889350
3.41253810 5.60575480 8.27431350
4.03117270 7.33185100 3.93320020
5.93271870 6.82074240 2.70845050
6.05033320 6.99705530 5.18937080
2.96686860 6.81356730 5.42523660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4058 (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) : 0.3703882E+03 (-0.1431291E+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 = 1048.59352993
-Hartree energ DENC = -2841.71875639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21764791
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00186367
eigenvalues EBANDS = -269.42721599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.38815978 eV
energy without entropy = 370.39002345 energy(sigma->0) = 370.38878100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3660736E+03 (-0.3530983E+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 = 1048.59352993
-Hartree energ DENC = -2841.71875639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21764791
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00334119
eigenvalues EBANDS = -635.50604565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.31453498 eV
energy without entropy = 4.31119379 energy(sigma->0) = 4.31342125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9973109E+02 (-0.9941421E+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 = 1048.59352993
-Hartree energ DENC = -2841.71875639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21764791
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02325094
eigenvalues EBANDS = -735.25704940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41655902 eV
energy without entropy = -95.43980996 energy(sigma->0) = -95.42430934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4390506E+01 (-0.4379884E+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 = 1048.59352993
-Hartree energ DENC = -2841.71875639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21764791
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03510534
eigenvalues EBANDS = -739.65940980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80706502 eV
energy without entropy = -99.84217036 energy(sigma->0) = -99.81876680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8512341E-01 (-0.8508475E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6694808 magnetization
Broyden mixing:
rms(total) = 0.22152E+01 rms(broyden)= 0.22142E+01
rms(prec ) = 0.27226E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -2841.71875639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21764791
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03432619
eigenvalues EBANDS = -739.74375406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89218843 eV
energy without entropy = -99.92651462 energy(sigma->0) = -99.90363050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8485670E+01 (-0.3000565E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1152421 magnetization
Broyden mixing:
rms(total) = 0.11584E+01 rms(broyden)= 0.11580E+01
rms(prec ) = 0.12944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -2943.85256246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85059615
PAW double counting = 3097.77739085 -3036.17622430
entropy T*S EENTRO = 0.02138586
eigenvalues EBANDS = -634.25578598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40651876 eV
energy without entropy = -91.42790462 energy(sigma->0) = -91.41364738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8480243E+00 (-0.1734445E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0283550 magnetization
Broyden mixing:
rms(total) = 0.47871E+00 rms(broyden)= 0.47864E+00
rms(prec ) = 0.58771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.1266 1.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -2970.65822201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94886602
PAW double counting = 4714.08145393 -4652.60195048
entropy T*S EENTRO = 0.01787530
eigenvalues EBANDS = -608.57519833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55849446 eV
energy without entropy = -90.57636975 energy(sigma->0) = -90.56445289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3964747E+00 (-0.5545520E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0496941 magnetization
Broyden mixing:
rms(total) = 0.16459E+00 rms(broyden)= 0.16457E+00
rms(prec ) = 0.22987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1902 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -2986.28947216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19694013
PAW double counting = 5426.17106349 -5364.69798809
entropy T*S EENTRO = 0.01522569
eigenvalues EBANDS = -593.78646994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16201976 eV
energy without entropy = -90.17724546 energy(sigma->0) = -90.16709499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9473603E-01 (-0.1339489E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0532395 magnetization
Broyden mixing:
rms(total) = 0.43614E-01 rms(broyden)= 0.43592E-01
rms(prec ) = 0.91420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
2.4067 1.1063 1.1063 1.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3002.55427476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20407798
PAW double counting = 5712.58122750 -5651.16007385
entropy T*S EENTRO = 0.01310243
eigenvalues EBANDS = -578.38002416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06728373 eV
energy without entropy = -90.08038616 energy(sigma->0) = -90.07165121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9320439E-02 (-0.5702331E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0415230 magnetization
Broyden mixing:
rms(total) = 0.34829E-01 rms(broyden)= 0.34814E-01
rms(prec ) = 0.59303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
2.3463 2.3463 0.9391 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3012.36534671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60151123
PAW double counting = 5745.37022874 -5683.96368475
entropy T*S EENTRO = 0.01219567
eigenvalues EBANDS = -568.94154859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05796329 eV
energy without entropy = -90.07015896 energy(sigma->0) = -90.06202851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4042363E-02 (-0.1373666E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0478414 magnetization
Broyden mixing:
rms(total) = 0.13836E-01 rms(broyden)= 0.13830E-01
rms(prec ) = 0.32895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
2.6433 2.1808 0.9683 1.2168 1.1762 1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3013.11213216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50224732
PAW double counting = 5673.85778250 -5612.40449754
entropy T*S EENTRO = 0.01222516
eigenvalues EBANDS = -568.14631206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06200565 eV
energy without entropy = -90.07423082 energy(sigma->0) = -90.06608071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1978478E-02 (-0.4585593E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0489717 magnetization
Broyden mixing:
rms(total) = 0.13616E-01 rms(broyden)= 0.13613E-01
rms(prec ) = 0.24570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
2.7053 2.7053 0.9499 1.2030 1.2030 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3015.87593298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59547135
PAW double counting = 5684.44255019 -5622.98414660
entropy T*S EENTRO = 0.01214333
eigenvalues EBANDS = -565.48275055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06398413 eV
energy without entropy = -90.07612746 energy(sigma->0) = -90.06803191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3659742E-02 (-0.2329625E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0465006 magnetization
Broyden mixing:
rms(total) = 0.74714E-02 rms(broyden)= 0.74688E-02
rms(prec ) = 0.14656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
3.9525 2.4437 2.2919 0.9360 1.0913 1.0913 1.0427 1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3017.18153656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60325118
PAW double counting = 5677.32558954 -5615.86511098
entropy T*S EENTRO = 0.01200995
eigenvalues EBANDS = -564.19052813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06764387 eV
energy without entropy = -90.07965383 energy(sigma->0) = -90.07164719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3533018E-02 (-0.1241289E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0457146 magnetization
Broyden mixing:
rms(total) = 0.63407E-02 rms(broyden)= 0.63390E-02
rms(prec ) = 0.95144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
4.4830 2.4215 2.4215 1.1730 1.1730 1.0540 0.8968 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.64817921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64172693
PAW double counting = 5689.32252564 -5627.86095142
entropy T*S EENTRO = 0.01197885
eigenvalues EBANDS = -562.76695881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07117689 eV
energy without entropy = -90.08315574 energy(sigma->0) = -90.07516984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2314988E-02 (-0.3346084E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0454841 magnetization
Broyden mixing:
rms(total) = 0.36696E-02 rms(broyden)= 0.36690E-02
rms(prec ) = 0.58948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
5.7173 2.7042 2.1660 1.6618 1.0790 1.0790 1.1349 1.1349 0.9338 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.91192574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64174349
PAW double counting = 5685.70747596 -5624.24771476
entropy T*S EENTRO = 0.01199516
eigenvalues EBANDS = -562.50374712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07349188 eV
energy without entropy = -90.08548704 energy(sigma->0) = -90.07749027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1694707E-02 (-0.5689119E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0468583 magnetization
Broyden mixing:
rms(total) = 0.32021E-02 rms(broyden)= 0.31993E-02
rms(prec ) = 0.44877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
6.2798 3.0993 2.5243 1.9127 1.0891 1.0891 1.1637 1.1637 1.0817 0.9230
0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.80110816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62551678
PAW double counting = 5680.99308245 -5619.53095453
entropy T*S EENTRO = 0.01201527
eigenvalues EBANDS = -562.60241953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07518659 eV
energy without entropy = -90.08720185 energy(sigma->0) = -90.07919167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.9363456E-03 (-0.1746791E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0466324 magnetization
Broyden mixing:
rms(total) = 0.14940E-02 rms(broyden)= 0.14933E-02
rms(prec ) = 0.19080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9316
6.6514 3.3597 2.5051 2.1194 1.1016 1.1016 1.3376 1.1597 1.1597 0.9351
0.9351 0.8137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.87375832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62672561
PAW double counting = 5683.89315192 -5622.43226105
entropy T*S EENTRO = 0.01199739
eigenvalues EBANDS = -562.53065961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07612293 eV
energy without entropy = -90.08812032 energy(sigma->0) = -90.08012206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3088812E-03 (-0.4729442E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0466200 magnetization
Broyden mixing:
rms(total) = 0.71786E-03 rms(broyden)= 0.71737E-03
rms(prec ) = 0.95840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0415
7.2673 4.0537 2.5691 2.5691 1.8004 1.0824 1.0824 1.1383 1.1383 1.0318
1.0318 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.83106202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62396671
PAW double counting = 5683.98996964 -5622.52879559
entropy T*S EENTRO = 0.01199967
eigenvalues EBANDS = -562.57119134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07643181 eV
energy without entropy = -90.08843148 energy(sigma->0) = -90.08043170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1670999E-03 (-0.2088207E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0464761 magnetization
Broyden mixing:
rms(total) = 0.51692E-03 rms(broyden)= 0.51682E-03
rms(prec ) = 0.64113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9716
7.4259 4.1826 2.6152 2.3540 1.7322 1.0968 1.0968 1.1526 1.1526 1.0883
1.0883 0.9095 0.9095 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.82063713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62403860
PAW double counting = 5685.33606949 -5623.87501672
entropy T*S EENTRO = 0.01199921
eigenvalues EBANDS = -562.58173348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07659891 eV
energy without entropy = -90.08859812 energy(sigma->0) = -90.08059865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1606354E-04 (-0.1997926E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0464315 magnetization
Broyden mixing:
rms(total) = 0.40071E-03 rms(broyden)= 0.40067E-03
rms(prec ) = 0.51387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
7.6510 4.4542 2.6991 2.3908 1.9786 1.6811 1.0983 1.0983 1.1354 1.1354
1.1129 1.1129 0.9048 0.9048 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.82891163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62448282
PAW double counting = 5685.32103451 -5623.86004669
entropy T*S EENTRO = 0.01199929
eigenvalues EBANDS = -562.57385440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07661498 eV
energy without entropy = -90.08861426 energy(sigma->0) = -90.08061474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4432198E-04 (-0.6146454E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0464382 magnetization
Broyden mixing:
rms(total) = 0.18017E-03 rms(broyden)= 0.18008E-03
rms(prec ) = 0.23516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.8291 4.6901 2.9626 2.4871 2.0936 1.2181 1.2181 1.1060 1.1060 1.4326
1.1669 1.1669 0.9571 0.9571 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.82923596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62460417
PAW double counting = 5684.94804685 -5623.48699199
entropy T*S EENTRO = 0.01200157
eigenvalues EBANDS = -562.57376506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07665930 eV
energy without entropy = -90.08866087 energy(sigma->0) = -90.08065982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6805630E-05 (-0.2240955E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0464382 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.59352993
-Hartree energ DENC = -3018.82459339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62440850
PAW double counting = 5684.94193782 -5623.48080270
entropy T*S EENTRO = 0.01200205
eigenvalues EBANDS = -562.57829951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07666610 eV
energy without entropy = -90.08866816 energy(sigma->0) = -90.08066679
--------------------------------------------------------------------------------------------------------
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 -79.5681 2 -79.4499 3 -79.7964 4 -79.9377 5 -93.1507
6 -92.9630 7 -93.1701 8 -92.6003 9 -39.7148 10 -39.6614
11 -39.4710 12 -39.4903 13 -39.7969 14 -39.6900 15 -39.6686
16 -39.1210 17 -39.4263 18 -44.2588
E-fermi : -5.5782 XC(G=0): -2.6181 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5012 2.00000
2 -23.9938 2.00000
3 -23.6529 2.00000
4 -23.2355 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.735 20.533 0.060 0.025 -0.015 -0.076 -0.032 0.019
-0.047 0.060 -10.238 0.018 -0.044 12.644 -0.024 0.058
-0.020 0.025 0.018 -10.230 0.062 -0.024 12.633 -0.083
0.012 -0.015 -0.044 0.062 -10.307 0.058 -0.083 12.737
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total augmentation occupancy for first ion, spin component: 1
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-0.016 -0.008 0.060 -0.084 0.392 0.017 -0.023 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 -65.89132 1221.30415 -106.82146 -47.52058 -129.36844 -680.82198
Hartree 705.91484 1604.83745 708.07277 -23.97481 -67.15816 -491.72925
E(xc) -204.40194 -203.52518 -204.50139 -0.06147 -0.24684 -0.47393
Local -1226.42500 -3369.94240 -1196.29886 63.51503 185.83593 1162.31859
n-local 14.96613 16.78964 16.07834 -1.48851 -0.27337 1.31216
augment 7.83888 5.96272 8.09244 0.68726 0.62291 0.17861
Kinetic 758.58599 713.15622 765.99573 9.36874 10.33516 7.73123
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8793678 -3.8843474 -1.8493657 0.5256568 -0.2528037 -1.4845719
in kB -3.0110805 -6.2234133 -2.9630119 0.8421954 -0.4050363 -2.3785475
external PRESSURE = -4.0658352 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
-----------------------------------------------------------------------------------------------
-.523E+02 0.196E+03 0.647E+02 0.572E+02 -.215E+03 -.727E+02 -.500E+01 0.194E+02 0.808E+01 0.210E-03 -.808E-03 -.357E-03
-.449E+02 -.357E+02 0.141E+03 0.307E+02 0.328E+02 -.148E+03 0.141E+02 0.307E+01 0.742E+01 0.275E-03 0.295E-03 -.101E-04
0.551E+02 0.748E+02 -.177E+03 -.472E+02 -.813E+02 0.194E+03 -.794E+01 0.652E+01 -.162E+02 0.119E-03 -.213E-03 0.163E-03
0.340E+02 -.137E+03 -.115E+02 -.409E+01 0.124E+03 0.294E+01 -.299E+02 0.140E+02 0.857E+01 0.628E-03 0.178E-03 -.861E-04
0.112E+03 0.146E+03 -.893E+01 -.115E+03 -.148E+03 0.806E+01 0.249E+01 0.229E+01 0.796E+00 -.307E-04 -.812E-04 0.415E-04
-.170E+03 0.587E+02 0.435E+02 0.174E+03 -.594E+02 -.439E+02 -.384E+01 0.666E+00 0.355E+00 0.354E-03 -.784E-03 0.462E-04
0.108E+03 -.653E+02 -.145E+03 -.110E+03 0.678E+02 0.147E+03 0.152E+01 -.250E+01 -.155E+01 0.265E-03 0.247E-03 -.429E-03
-.553E+02 -.146E+03 0.602E+02 0.584E+02 0.151E+03 -.619E+02 -.255E+01 -.511E+01 0.160E+01 -.201E-04 0.851E-03 0.438E-04
0.930E+01 0.430E+02 -.259E+02 -.926E+01 -.456E+02 0.276E+02 -.123E-01 0.266E+01 -.174E+01 -.206E-04 -.846E-04 -.154E-04
0.456E+02 0.157E+02 0.272E+02 -.481E+02 -.156E+02 -.292E+02 0.246E+01 -.919E-01 0.198E+01 -.491E-04 -.379E-04 -.294E-04
-.321E+02 0.218E+02 0.400E+02 0.335E+02 -.231E+02 -.427E+02 -.135E+01 0.122E+01 0.263E+01 0.754E-04 -.117E-03 -.478E-04
-.468E+02 0.443E+01 -.273E+02 0.489E+02 -.410E+01 0.296E+02 -.208E+01 -.178E+00 -.232E+01 0.109E-03 -.500E-04 0.269E-04
0.511E+02 -.108E+02 -.121E+02 -.541E+02 0.111E+02 0.121E+02 0.309E+01 -.378E+00 0.170E+00 -.649E-04 0.117E-04 0.619E-05
-.762E+01 -.196E+02 -.489E+02 0.886E+01 0.205E+02 0.517E+02 -.139E+01 -.103E+01 -.270E+01 0.193E-04 0.561E-04 0.362E-04
0.207E+02 -.376E+02 0.228E+02 -.233E+02 0.393E+02 -.232E+02 0.242E+01 -.180E+01 0.251E+00 0.212E-04 0.732E-04 0.315E-04
-.221E+02 -.212E+02 0.384E+02 0.236E+02 0.218E+02 -.409E+02 -.130E+01 -.634E+00 0.265E+01 0.309E-04 0.102E-03 -.272E-04
-.339E+02 -.287E+02 -.222E+02 0.355E+02 0.297E+02 0.245E+02 -.158E+01 -.102E+01 -.243E+01 -.323E-04 0.816E-04 -.169E-04
0.561E+02 -.879E+02 0.311E+02 -.600E+02 0.946E+02 -.343E+02 0.377E+01 -.672E+01 0.326E+01 0.294E-03 -.366E-03 0.199E-03
-----------------------------------------------------------------------------------------------
0.270E+02 -.304E+02 -.108E+02 0.121E-12 -.142E-12 0.000E+00 -.270E+02 0.304E+02 0.108E+02 0.218E-02 -.646E-03 -.425E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67481 2.33322 4.88710 -0.134117 0.050787 0.049376
5.17491 4.84739 4.02876 -0.052318 0.174123 -0.046342
3.22876 3.57402 6.80754 -0.075529 -0.006064 -0.009758
3.42765 6.03988 5.78366 0.029819 0.119514 0.031979
3.29209 2.28900 5.77492 0.105430 0.021375 -0.075597
5.83504 3.39969 4.40249 0.023737 -0.096945 -0.039299
2.79015 5.13903 7.00845 -0.125138 0.017617 0.218416
5.26415 6.50346 4.01343 0.533917 -0.047487 -0.174230
3.29386 1.04088 6.58666 0.020291 0.062758 -0.011008
2.12544 2.33492 4.85155 -0.040467 0.002096 -0.001682
6.46442 2.83169 3.18425 0.007702 -0.041569 -0.037792
6.82862 3.50531 5.51230 -0.020913 0.155940 -0.029817
1.30734 5.31773 6.93889 0.019002 -0.108099 0.174233
3.41254 5.60575 8.27431 -0.143520 -0.107388 0.113768
4.03117 7.33185 3.93320 -0.193411 -0.120863 -0.202293
5.93272 6.82074 2.70845 0.172813 0.021811 0.134841
6.05033 6.99706 5.18937 0.014754 -0.040706 -0.172375
2.96687 6.81357 5.42524 -0.142052 -0.056898 0.077580
-----------------------------------------------------------------------------------
total drift: -0.004768 0.000976 -0.005057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0766661037 eV
energy without entropy= -90.0886681565 energy(sigma->0) = -90.08066679
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.212
2 1.232 2.976 0.005 4.213
3 1.236 2.974 0.005 4.214
4 1.244 2.965 0.010 4.219
5 0.672 0.954 0.303 1.928
6 0.670 0.957 0.309 1.936
7 0.675 0.965 0.304 1.944
8 0.680 0.957 0.205 1.843
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.923
User time (sec): 159.039
System time (sec): 0.884
Elapsed time (sec): 160.216
Maximum memory used (kb): 892100.
Average memory used (kb): N/A
Minor page faults: 157955
Major page faults: 0
Voluntary context switches: 5902