iterations/neb0_image08_iter57_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:08:03
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 0.472 0.215 0.487- 5 1.65 6 1.65
2 0.556 0.458 0.401- 6 1.64 8 1.64
3 0.332 0.355 0.674- 7 1.65 5 1.65
4 0.366 0.588 0.543- 8 1.64 7 1.64
5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.674- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.333 0.103 0.668- 5 1.49
10 0.216 0.224 0.486- 5 1.50
11 0.662 0.242 0.324- 6 1.48
12 0.697 0.319 0.558- 6 1.49
13 0.150 0.537 0.666- 7 1.49
14 0.354 0.574 0.799- 7 1.49
15 0.333 0.835 0.416- 18 0.74
16 0.477 0.682 0.331- 8 1.48
17 0.605 0.671 0.540- 8 1.49
18 0.320 0.819 0.487- 15 0.74
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)
0.471688660 0.214989770 0.487387150
0.555963460 0.458441010 0.401448910
0.332081000 0.355272440 0.674028910
0.366216570 0.588030070 0.543461060
0.334091870 0.221019670 0.578005510
0.601665090 0.306661480 0.443539470
0.297602190 0.516292670 0.674444750
0.502616870 0.604708950 0.454163040
0.332657590 0.102928490 0.668293030
0.216307760 0.223951300 0.485638640
0.662398540 0.242287620 0.324402320
0.697325410 0.319058440 0.557543910
0.150356800 0.537443680 0.666193820
0.354188140 0.573987930 0.799461840
0.333019850 0.835086860 0.415753540
0.476588350 0.682495880 0.330927230
0.605354140 0.670823010 0.539539690
0.319963840 0.819038680 0.486825190
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)
0.47168866 0.21498977 0.48738715
0.55596346 0.45844101 0.40144891
0.33208100 0.35527244 0.67402891
0.36621657 0.58803007 0.54346106
0.33409187 0.22101967 0.57800551
0.60166509 0.30666148 0.44353947
0.29760219 0.51629267 0.67444475
0.50261687 0.60470895 0.45416304
0.33265759 0.10292849 0.66829303
0.21630776 0.22395130 0.48563864
0.66239854 0.24228762 0.32440232
0.69732541 0.31905844 0.55754391
0.15035680 0.53744368 0.66619382
0.35418814 0.57398793 0.79946184
0.33301985 0.83508686 0.41575354
0.47658835 0.68249588 0.33092723
0.60535414 0.67082301 0.53953969
0.31996384 0.81903868 0.48682519
position of ions in cartesian coordinates (Angst):
4.71688660 2.14989770 4.87387150
5.55963460 4.58441010 4.01448910
3.32081000 3.55272440 6.74028910
3.66216570 5.88030070 5.43461060
3.34091870 2.21019670 5.78005510
6.01665090 3.06661480 4.43539470
2.97602190 5.16292670 6.74444750
5.02616870 6.04708950 4.54163040
3.32657590 1.02928490 6.68293030
2.16307760 2.23951300 4.85638640
6.62398540 2.42287620 3.24402320
6.97325410 3.19058440 5.57543910
1.50356800 5.37443680 6.66193820
3.54188140 5.73987930 7.99461840
3.33019850 8.35086860 4.15753540
4.76588350 6.82495880 3.30927230
6.05354140 6.70823010 5.39539690
3.19963840 8.19038680 4.86825190
--------------------------------------------------------------------------------------------------------
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 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3759026E+03 (-0.1427942E+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 = 1098.12531850
-Hartree energ DENC = -2889.28113641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20917193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00555112
eigenvalues EBANDS = -265.88112397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.90259917 eV
energy without entropy = 375.89704805 energy(sigma->0) = 375.90074880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3721375E+03 (-0.3584710E+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 = 1098.12531850
-Hartree energ DENC = -2889.28113641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20917193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00551180
eigenvalues EBANDS = -638.01853755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76514626 eV
energy without entropy = 3.75963447 energy(sigma->0) = 3.76330900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1005053E+03 (-0.1001738E+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 = 1098.12531850
-Hartree energ DENC = -2889.28113641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20917193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01537332
eigenvalues EBANDS = -738.53369220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74014686 eV
energy without entropy = -96.75552018 energy(sigma->0) = -96.74527130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4344457E+01 (-0.4334446E+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 = 1098.12531850
-Hartree energ DENC = -2889.28113641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20917193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051165
eigenvalues EBANDS = -742.88328798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08460431 eV
energy without entropy = -101.10511596 energy(sigma->0) = -101.09144153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8491833E-01 (-0.8488341E-01)
number of electron 49.9999891 magnetization
augmentation part 2.6959499 magnetization
Broyden mixing:
rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01
rms(prec ) = 0.27690E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -2889.28113641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20917193
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02007590
eigenvalues EBANDS = -742.96777055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16952264 eV
energy without entropy = -101.18959853 energy(sigma->0) = -101.17621460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8612426E+01 (-0.3082438E+01)
number of electron 49.9999907 magnetization
augmentation part 2.1269298 magnetization
Broyden mixing:
rms(total) = 0.11886E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -2990.93755099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00381964
PAW double counting = 3151.92047069 -3090.30198750
entropy T*S EENTRO = 0.01780165
eigenvalues EBANDS = -638.02012002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55709683 eV
energy without entropy = -92.57489848 energy(sigma->0) = -92.56303071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8687686E+00 (-0.1676976E+00)
number of electron 49.9999908 magnetization
augmentation part 2.0417077 magnetization
Broyden mixing:
rms(total) = 0.48056E+00 rms(broyden)= 0.48049E+00
rms(prec ) = 0.58525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1099 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3017.31942173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16227517
PAW double counting = 4860.82065254 -4799.32236669
entropy T*S EENTRO = 0.01561733
eigenvalues EBANDS = -612.80555456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68832826 eV
energy without entropy = -91.70394558 energy(sigma->0) = -91.69353403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3794565E+00 (-0.5607383E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0607738 magnetization
Broyden mixing:
rms(total) = 0.16255E+00 rms(broyden)= 0.16253E+00
rms(prec ) = 0.22239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1881 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3033.16549286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46555141
PAW double counting = 5628.88650114 -5567.39856392
entropy T*S EENTRO = 0.01430282
eigenvalues EBANDS = -597.87164009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30887181 eV
energy without entropy = -91.32317463 energy(sigma->0) = -91.31363941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8340580E-01 (-0.1284469E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0628296 magnetization
Broyden mixing:
rms(total) = 0.42724E-01 rms(broyden)= 0.42701E-01
rms(prec ) = 0.86779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
2.4696 1.0950 1.0950 1.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3049.00745288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45965002
PAW double counting = 5926.77717461 -5865.34247053
entropy T*S EENTRO = 0.01420092
eigenvalues EBANDS = -582.88703784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22546600 eV
energy without entropy = -91.23966692 energy(sigma->0) = -91.23019964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9551108E-02 (-0.4743852E-02)
number of electron 49.9999908 magnetization
augmentation part 2.0520010 magnetization
Broyden mixing:
rms(total) = 0.30949E-01 rms(broyden)= 0.30936E-01
rms(prec ) = 0.53966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
2.5090 2.5090 0.9472 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3059.35917030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86619600
PAW double counting = 5941.43590258 -5880.01667160
entropy T*S EENTRO = 0.01442299
eigenvalues EBANDS = -572.91706425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21591489 eV
energy without entropy = -91.23033788 energy(sigma->0) = -91.22072256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4892473E-02 (-0.1481777E-02)
number of electron 49.9999908 magnetization
augmentation part 2.0600960 magnetization
Broyden mixing:
rms(total) = 0.16572E-01 rms(broyden)= 0.16563E-01
rms(prec ) = 0.31068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
2.8559 2.0393 2.0393 0.9388 1.1450 1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3060.49633384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75302159
PAW double counting = 5847.39858547 -5785.92900196
entropy T*S EENTRO = 0.01436476
eigenvalues EBANDS = -571.72191309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22080737 eV
energy without entropy = -91.23517213 energy(sigma->0) = -91.22559562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2885694E-02 (-0.3295568E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0606848 magnetization
Broyden mixing:
rms(total) = 0.13161E-01 rms(broyden)= 0.13160E-01
rms(prec ) = 0.20817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8125
3.7483 2.6221 1.9669 0.9620 1.0805 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3063.54482976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85739695
PAW double counting = 5871.89267072 -5810.42030204
entropy T*S EENTRO = 0.01432163
eigenvalues EBANDS = -568.78342026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22369306 eV
energy without entropy = -91.23801469 energy(sigma->0) = -91.22846694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4004712E-02 (-0.2415770E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0566378 magnetization
Broyden mixing:
rms(total) = 0.51209E-02 rms(broyden)= 0.51142E-02
rms(prec ) = 0.91588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
4.5045 2.5908 2.1366 1.3880 1.1437 1.1437 0.9649 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.23343119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88087959
PAW double counting = 5877.08700992 -5815.61930340
entropy T*S EENTRO = 0.01437005
eigenvalues EBANDS = -567.11769243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22769777 eV
energy without entropy = -91.24206782 energy(sigma->0) = -91.23248779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2874162E-02 (-0.4659381E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0565749 magnetization
Broyden mixing:
rms(total) = 0.40990E-02 rms(broyden)= 0.40981E-02
rms(prec ) = 0.62008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9946
5.8059 2.7252 2.4820 1.6714 0.9140 1.0780 1.0780 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.79466161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88928112
PAW double counting = 5883.11975715 -5821.65230173
entropy T*S EENTRO = 0.01439312
eigenvalues EBANDS = -566.56750968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23057194 eV
energy without entropy = -91.24496506 energy(sigma->0) = -91.23536964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2274771E-02 (-0.2104202E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0565722 magnetization
Broyden mixing:
rms(total) = 0.32249E-02 rms(broyden)= 0.32248E-02
rms(prec ) = 0.43776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0284
6.4443 2.8274 2.4838 2.0324 1.1684 1.1684 0.9544 1.0171 1.0939 1.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3066.02113865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89152534
PAW double counting = 5883.21546680 -5821.74951486
entropy T*S EENTRO = 0.01438971
eigenvalues EBANDS = -566.34404474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23284671 eV
energy without entropy = -91.24723642 energy(sigma->0) = -91.23764328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1015906E-02 (-0.3524122E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0581613 magnetization
Broyden mixing:
rms(total) = 0.25619E-02 rms(broyden)= 0.25598E-02
rms(prec ) = 0.32883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0318
6.8881 3.1873 2.5526 2.0073 1.1752 1.1752 1.1912 0.9335 0.9335 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.75514128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87264064
PAW double counting = 5873.88174964 -5812.41213937
entropy T*S EENTRO = 0.01437224
eigenvalues EBANDS = -566.59581417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23386261 eV
energy without entropy = -91.24823486 energy(sigma->0) = -91.23865336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2726107E-03 (-0.5651076E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0577510 magnetization
Broyden mixing:
rms(total) = 0.11971E-02 rms(broyden)= 0.11967E-02
rms(prec ) = 0.15450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0930
7.3147 3.8651 2.6809 2.2708 1.7933 1.1849 1.1849 1.1035 1.1035 0.8997
0.8997 0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.81671231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87631282
PAW double counting = 5876.69065220 -5815.22239178
entropy T*S EENTRO = 0.01438840
eigenvalues EBANDS = -566.53685425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23413522 eV
energy without entropy = -91.24852362 energy(sigma->0) = -91.23893136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2230080E-03 (-0.4231679E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0574856 magnetization
Broyden mixing:
rms(total) = 0.72966E-03 rms(broyden)= 0.72928E-03
rms(prec ) = 0.92251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
7.3777 4.0648 2.6408 2.3874 1.8396 1.1320 1.1320 1.0460 1.0460 0.9086
0.9086 0.8347 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.79240648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87567103
PAW double counting = 5877.17079019 -5815.70258560
entropy T*S EENTRO = 0.01438806
eigenvalues EBANDS = -566.56068512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23435823 eV
energy without entropy = -91.24874630 energy(sigma->0) = -91.23915425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2981768E-04 (-0.4491090E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0574389 magnetization
Broyden mixing:
rms(total) = 0.34990E-03 rms(broyden)= 0.34973E-03
rms(prec ) = 0.45800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.5932 4.1607 2.6075 2.4557 1.8204 1.1983 1.1983 1.1381 1.1381 1.0491
0.9616 0.9616 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.78367477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87533221
PAW double counting = 5877.14470903 -5815.67650912
entropy T*S EENTRO = 0.01438268
eigenvalues EBANDS = -566.56909778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23438805 eV
energy without entropy = -91.24877073 energy(sigma->0) = -91.23918228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.4224010E-04 (-0.1094944E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0574717 magnetization
Broyden mixing:
rms(total) = 0.50204E-03 rms(broyden)= 0.50175E-03
rms(prec ) = 0.64040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
7.8084 4.6729 2.6798 2.6798 1.8779 1.8779 0.9554 0.9554 1.0968 1.0968
1.0799 1.0799 0.9262 0.9262 0.8223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.77781517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87511415
PAW double counting = 5877.33464247 -5815.86643894
entropy T*S EENTRO = 0.01438003
eigenvalues EBANDS = -566.57478252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23443029 eV
energy without entropy = -91.24881032 energy(sigma->0) = -91.23922363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1534563E-04 (-0.2501955E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0574529 magnetization
Broyden mixing:
rms(total) = 0.32167E-03 rms(broyden)= 0.32166E-03
rms(prec ) = 0.40730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
7.9158 4.8250 2.7967 2.5824 2.0166 2.0166 1.0435 1.0435 1.1244 1.1244
1.0480 1.0480 0.9319 0.9319 0.8483 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.78477999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87553425
PAW double counting = 5877.90245939 -5816.43440224
entropy T*S EENTRO = 0.01438289
eigenvalues EBANDS = -566.56810963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23444564 eV
energy without entropy = -91.24882853 energy(sigma->0) = -91.23923993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4191097E-05 (-0.3467717E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0574529 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.12531850
-Hartree energ DENC = -3065.79292842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87601647
PAW double counting = 5878.17603610 -5816.70811171
entropy T*S EENTRO = 0.01438495
eigenvalues EBANDS = -566.56031692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23444983 eV
energy without entropy = -91.24883477 energy(sigma->0) = -91.23924481
--------------------------------------------------------------------------------------------------------
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 -79.6685 2 -79.6777 3 -79.7373 4 -79.7649 5 -93.1698
6 -93.1164 7 -93.2004 8 -93.1173 9 -39.6859 10 -39.6656
11 -39.6893 12 -39.6289 13 -39.7374 14 -39.7285 15 -40.4224
16 -39.6684 17 -39.6453 18 -40.4456
E-fermi : -5.7354 XC(G=0): -2.5821 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3341 2.00000
2 -23.8070 2.00000
3 -23.7826 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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--------------------------------------------------------------------------------------------------------
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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-16.756 20.561 0.058 0.029 -0.005 -0.073 -0.036 0.006
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-0.023 0.029 0.011 -10.250 0.061 -0.014 12.662 -0.082
0.004 -0.005 -0.037 0.061 -10.339 0.049 -0.082 12.781
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0.028 -0.036 -0.014 12.662 -0.082 0.019 -15.560 0.110
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total augmentation occupancy for first ion, spin component: 1
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0.158 0.149 2.264 -0.026 0.072 0.281 -0.016 0.051
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-0.006 -0.003 0.051 -0.084 0.406 0.014 -0.023 0.075
------------------------ 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 61.36496 1262.66941 -225.91118 -79.42157 -45.25515 -720.62393
Hartree 776.23133 1712.68145 576.86190 -58.91955 -35.30605 -468.37032
E(xc) -204.66910 -204.04606 -204.72692 -0.09414 -0.05343 -0.60548
Local -1418.60449 -3536.53351 -934.69690 137.15967 78.74103 1165.40973
n-local 15.10839 14.42482 15.08728 0.19633 0.37943 0.24880
augment 7.61003 6.97181 7.79686 0.02412 -0.01826 0.79217
Kinetic 752.49965 734.36776 754.90632 0.48221 0.94967 23.01686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9261724 -1.9312691 -3.1495978 -0.5729396 -0.5627608 -0.1321751
in kB -4.6882471 -3.0942356 -5.0462142 -0.9179508 -0.9016427 -0.2117680
external PRESSURE = -4.2762323 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.194E+03 0.661E+02 0.371E+02 -.213E+03 -.753E+02 -.153E+01 0.188E+02 0.933E+01 0.165E-04 -.457E-03 -.107E-03
-.116E+03 -.422E+02 0.169E+03 0.118E+03 0.436E+02 -.188E+03 -.143E+01 -.143E+01 0.191E+02 0.355E-04 0.687E-04 -.446E-03
0.647E+02 0.622E+02 -.192E+03 -.584E+02 -.678E+02 0.210E+03 -.638E+01 0.557E+01 -.186E+02 0.315E-04 -.185E-03 0.306E-03
0.987E+02 -.152E+03 0.124E+02 -.112E+03 0.163E+03 -.203E+02 0.133E+02 -.106E+02 0.795E+01 -.391E-03 0.470E-03 -.254E-03
0.118E+03 0.139E+03 -.167E+02 -.121E+03 -.141E+03 0.168E+02 0.255E+01 0.221E+01 -.701E-01 0.389E-03 0.105E-03 -.648E-04
-.170E+03 0.759E+02 0.385E+02 0.173E+03 -.763E+02 -.385E+02 -.339E+01 0.371E+00 -.196E-01 -.458E-03 -.252E-04 -.219E-04
0.111E+03 -.843E+02 -.137E+03 -.112E+03 0.857E+02 0.139E+03 0.162E+01 -.150E+01 -.224E+01 0.367E-03 0.155E-03 -.565E-03
-.811E+02 -.151E+03 0.567E+02 0.833E+02 0.154E+03 -.575E+02 -.185E+01 -.287E+01 0.676E+00 -.637E-03 -.275E-03 0.274E-03
0.104E+02 0.410E+02 -.303E+02 -.104E+02 -.435E+02 0.322E+02 0.206E-01 0.254E+01 -.195E+01 -.617E-05 -.466E-04 0.199E-04
0.460E+02 0.149E+02 0.262E+02 -.484E+02 -.149E+02 -.280E+02 0.245E+01 -.512E-01 0.193E+01 -.141E-04 -.785E-05 -.110E-05
-.315E+02 0.243E+02 0.391E+02 0.328E+02 -.257E+02 -.417E+02 -.131E+01 0.139E+01 0.259E+01 0.100E-04 -.349E-04 -.542E-04
-.458E+02 0.613E+01 -.292E+02 0.478E+02 -.596E+01 0.315E+02 -.201E+01 -.278E+00 -.238E+01 0.239E-04 0.137E-05 0.349E-04
0.514E+02 -.137E+02 -.108E+02 -.545E+02 0.142E+02 0.106E+02 0.314E+01 -.453E+00 0.171E+00 -.267E-04 -.517E-05 0.300E-04
-.573E+01 -.236E+02 -.489E+02 0.695E+01 0.248E+02 0.515E+02 -.121E+01 -.123E+01 -.268E+01 0.150E-04 0.290E-04 0.522E-04
0.770E+01 -.192E+02 0.311E+02 -.681E+01 0.206E+02 -.364E+02 -.893E+00 -.112E+01 0.502E+01 0.398E-04 0.645E-05 0.505E-04
-.710E+00 -.318E+02 0.437E+02 0.869E-01 0.335E+02 -.464E+02 0.539E+00 -.169E+01 0.272E+01 0.126E-05 0.368E-04 -.281E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.141E+01 -.180E+01 -.191E-04 0.258E-04 0.121E-04
0.167E+02 -.161E+02 -.137E+02 -.178E+02 0.151E+02 0.190E+02 0.956E+00 0.117E+01 -.501E+01 0.511E-04 -.138E-04 0.157E-04
-----------------------------------------------------------------------------------------------
-.243E+01 -.949E+01 -.148E+02 -.128E-12 -.231E-13 -.284E-13 0.245E+01 0.949E+01 0.148E+02 -.572E-03 -.153E-03 -.746E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71689 2.14990 4.87387 0.010269 0.135345 0.078012
5.55963 4.58441 4.01449 -0.023943 0.032330 0.010731
3.32081 3.55272 6.74029 -0.041726 -0.029547 -0.020502
3.66217 5.88030 5.43461 -0.165589 -0.085714 0.065505
3.34092 2.21020 5.78006 0.018652 -0.022500 -0.004688
6.01665 3.06661 4.43539 -0.019160 -0.091965 0.048625
2.97602 5.16293 6.74445 0.000965 -0.060587 0.003276
5.02617 6.04709 4.54163 0.286932 -0.027999 -0.169680
3.32658 1.02928 6.68293 -0.017363 0.007744 -0.047670
2.16308 2.23951 4.85639 0.101203 -0.017593 0.073472
6.62399 2.42288 3.24402 0.010243 -0.008768 0.024705
6.97325 3.19058 5.57544 -0.022881 -0.115885 -0.007830
1.50357 5.37444 6.66194 0.050121 -0.007804 -0.030980
3.54188 5.73988 7.99462 0.003063 -0.026863 -0.025068
3.33020 8.35087 4.15754 -0.001648 0.262483 -0.332020
4.76588 6.82496 3.30927 -0.084974 0.005956 0.017111
6.05354 6.70823 5.39540 0.051057 -0.035292 -0.005371
3.19964 8.19039 4.86825 -0.155221 0.086661 0.322372
-----------------------------------------------------------------------------------
total drift: 0.019826 0.000232 0.007422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2344498270 eV
energy without entropy= -91.2488347743 energy(sigma->0) = -91.23924481
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.966 0.005 4.209
2 1.237 2.975 0.005 4.217
3 1.237 2.968 0.005 4.210
4 1.236 2.978 0.005 4.219
5 0.672 0.950 0.299 1.922
6 0.672 0.956 0.305 1.933
7 0.673 0.955 0.304 1.932
8 0.674 0.960 0.308 1.942
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 159.380
User time (sec): 158.048
System time (sec): 1.332
Elapsed time (sec): 159.677
Maximum memory used (kb): 889608.
Average memory used (kb): N/A
Minor page faults: 172795
Major page faults: 0
Voluntary context switches: 4466