./iterations/neb0_image02_iter298_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 10:24:32
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 0.454 0.268 0.481- 6 1.63 5 1.64
2 0.543 0.493 0.365- 8 1.64 6 1.64
3 0.311 0.360 0.693- 7 1.63 5 1.65
4 0.252 0.613 0.612- 18 0.97 7 1.65
5 0.325 0.242 0.579- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.585 0.347 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.241 0.502 0.734- 13 1.48 14 1.49 3 1.63 4 1.65
8 0.565 0.656 0.358- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.347 0.114 0.650- 5 1.48
10 0.203 0.238 0.495- 5 1.48
11 0.646 0.266 0.319- 6 1.48
12 0.681 0.369 0.540- 6 1.49
13 0.096 0.483 0.757- 7 1.48
14 0.311 0.551 0.856- 7 1.49
15 0.436 0.720 0.319- 8 1.49
16 0.670 0.690 0.257- 8 1.49
17 0.605 0.707 0.493- 8 1.50
18 0.340 0.650 0.595- 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)
0.453609250 0.268346270 0.481025400
0.542618950 0.493328230 0.365418850
0.310766650 0.360471480 0.692891800
0.251754200 0.613299900 0.612020280
0.325041350 0.241975820 0.579381420
0.585380090 0.347458190 0.427857470
0.240964360 0.502373420 0.733691620
0.564748690 0.655837760 0.357593880
0.347120890 0.114270370 0.650053830
0.203295960 0.238290260 0.495073580
0.645695490 0.266416840 0.319281970
0.680919890 0.369338050 0.540162590
0.095807000 0.483256320 0.756677540
0.311037590 0.550728950 0.855685480
0.435818920 0.720080310 0.318692300
0.670191300 0.690155440 0.257466680
0.605029670 0.707067200 0.493167790
0.340286310 0.649823510 0.594915070
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)
0.45360925 0.26834627 0.48102540
0.54261895 0.49332823 0.36541885
0.31076665 0.36047148 0.69289180
0.25175420 0.61329990 0.61202028
0.32504135 0.24197582 0.57938142
0.58538009 0.34745819 0.42785747
0.24096436 0.50237342 0.73369162
0.56474869 0.65583776 0.35759388
0.34712089 0.11427037 0.65005383
0.20329596 0.23829026 0.49507358
0.64569549 0.26641684 0.31928197
0.68091989 0.36933805 0.54016259
0.09580700 0.48325632 0.75667754
0.31103759 0.55072895 0.85568548
0.43581892 0.72008031 0.31869230
0.67019130 0.69015544 0.25746668
0.60502967 0.70706720 0.49316779
0.34028631 0.64982351 0.59491507
position of ions in cartesian coordinates (Angst):
4.53609250 2.68346270 4.81025400
5.42618950 4.93328230 3.65418850
3.10766650 3.60471480 6.92891800
2.51754200 6.13299900 6.12020280
3.25041350 2.41975820 5.79381420
5.85380090 3.47458190 4.27857470
2.40964360 5.02373420 7.33691620
5.64748690 6.55837760 3.57593880
3.47120890 1.14270370 6.50053830
2.03295960 2.38290260 4.95073580
6.45695490 2.66416840 3.19281970
6.80919890 3.69338050 5.40162590
0.95807000 4.83256320 7.56677540
3.11037590 5.50728950 8.55685480
4.35818920 7.20080310 3.18692300
6.70191300 6.90155440 2.57466680
6.05029670 7.07067200 4.93167790
3.40286310 6.49823510 5.94915070
--------------------------------------------------------------------------------------------------------
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 4066 (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) : 0.3662066E+03 (-0.1430383E+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 = 829.54162761
-Hartree energ DENC = -2622.91457786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85549636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01457586
eigenvalues EBANDS = -272.98618579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.20660244 eV
energy without entropy = 366.22117830 energy(sigma->0) = 366.21146106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3645869E+03 (-0.3526628E+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 = 829.54162761
-Hartree energ DENC = -2622.91457786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85549636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144996
eigenvalues EBANDS = -637.58915760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.61965646 eV
energy without entropy = 1.61820649 energy(sigma->0) = 1.61917314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9732085E+02 (-0.9698945E+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 = 829.54162761
-Hartree energ DENC = -2622.91457786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85549636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02491257
eigenvalues EBANDS = -734.93346825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70119158 eV
energy without entropy = -95.72610416 energy(sigma->0) = -95.70949578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4591559E+01 (-0.4580198E+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 = 829.54162761
-Hartree energ DENC = -2622.91457786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85549636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03071085
eigenvalues EBANDS = -739.53082547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29275053 eV
energy without entropy = -100.32346138 energy(sigma->0) = -100.30298748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9051760E-01 (-0.9048008E-01)
number of electron 50.0000042 magnetization
augmentation part 2.6741713 magnetization
Broyden mixing:
rms(total) = 0.22337E+01 rms(broyden)= 0.22327E+01
rms(prec ) = 0.27445E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2622.91457786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85549636
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03039902
eigenvalues EBANDS = -739.62103124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38326813 eV
energy without entropy = -100.41366715 energy(sigma->0) = -100.39340113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8706102E+01 (-0.3089628E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1135064 magnetization
Broyden mixing:
rms(total) = 0.11763E+01 rms(broyden)= 0.11759E+01
rms(prec ) = 0.13093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
1.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2726.26213855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65576857
PAW double counting = 3121.20592627 -3059.62983556
entropy T*S EENTRO = 0.03380044
eigenvalues EBANDS = -632.85746649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67716651 eV
energy without entropy = -91.71096695 energy(sigma->0) = -91.68843333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8353611E+00 (-0.1816504E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0251428 magnetization
Broyden mixing:
rms(total) = 0.48457E+00 rms(broyden)= 0.48449E+00
rms(prec ) = 0.58938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
1.1364 1.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2752.95682425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79053984
PAW double counting = 4780.18224720 -4718.72546637
entropy T*S EENTRO = 0.03396153
eigenvalues EBANDS = -607.34304216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84180541 eV
energy without entropy = -90.87576694 energy(sigma->0) = -90.85312592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3768290E+00 (-0.5438615E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0459106 magnetization
Broyden mixing:
rms(total) = 0.17019E+00 rms(broyden)= 0.17017E+00
rms(prec ) = 0.22929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.1778 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2767.92652059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03893387
PAW double counting = 5507.91405653 -5446.46034621
entropy T*S EENTRO = 0.02803060
eigenvalues EBANDS = -593.23590946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46497646 eV
energy without entropy = -90.49300706 energy(sigma->0) = -90.47431999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8212428E-01 (-0.1237125E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0508552 magnetization
Broyden mixing:
rms(total) = 0.43787E-01 rms(broyden)= 0.43758E-01
rms(prec ) = 0.84170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
2.3285 1.1259 1.1736 1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2783.08410127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03166499
PAW double counting = 5805.28124517 -5743.87670257
entropy T*S EENTRO = 0.02599598
eigenvalues EBANDS = -578.93773328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38285218 eV
energy without entropy = -90.40884816 energy(sigma->0) = -90.39151751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.4079801E-02 (-0.3715830E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0431111 magnetization
Broyden mixing:
rms(total) = 0.32121E-01 rms(broyden)= 0.32108E-01
rms(prec ) = 0.58134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
2.2052 1.6651 0.9232 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2789.33792292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31944339
PAW double counting = 5843.83704834 -5782.44681470
entropy T*S EENTRO = 0.02596822
eigenvalues EBANDS = -572.95327350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37877238 eV
energy without entropy = -90.40474060 energy(sigma->0) = -90.38742845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3334412E-02 (-0.7512853E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0450953 magnetization
Broyden mixing:
rms(total) = 0.13844E-01 rms(broyden)= 0.13830E-01
rms(prec ) = 0.36671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.5642 2.1328 1.0303 1.0303 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2791.23762252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33466935
PAW double counting = 5814.68999552 -5753.27687006
entropy T*S EENTRO = 0.02637991
eigenvalues EBANDS = -571.09543779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38210679 eV
energy without entropy = -90.40848670 energy(sigma->0) = -90.39090009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2636423E-02 (-0.3587992E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0443921 magnetization
Broyden mixing:
rms(total) = 0.10440E-01 rms(broyden)= 0.10438E-01
rms(prec ) = 0.23721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.6269 2.6269 1.1552 1.1552 0.9311 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2794.44677955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44165924
PAW double counting = 5813.50528991 -5752.08531275
entropy T*S EENTRO = 0.02616106
eigenvalues EBANDS = -568.00253992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38474321 eV
energy without entropy = -90.41090427 energy(sigma->0) = -90.39346357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3549318E-02 (-0.2039688E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0452168 magnetization
Broyden mixing:
rms(total) = 0.73152E-02 rms(broyden)= 0.73122E-02
rms(prec ) = 0.14732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
3.1085 2.6407 2.0096 1.1138 1.1138 0.9105 0.9788 0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2795.78204123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44061702
PAW double counting = 5793.25075094 -5731.81877206
entropy T*S EENTRO = 0.02596415
eigenvalues EBANDS = -566.68159015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38829253 eV
energy without entropy = -90.41425668 energy(sigma->0) = -90.39694725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3616403E-02 (-0.8593492E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0444284 magnetization
Broyden mixing:
rms(total) = 0.42234E-02 rms(broyden)= 0.42225E-02
rms(prec ) = 0.76910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
4.2127 2.6263 2.0777 1.1542 1.1542 1.1329 0.9481 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.16422349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47136749
PAW double counting = 5798.40423893 -5736.97078032
entropy T*S EENTRO = 0.02596194
eigenvalues EBANDS = -565.33525229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39190893 eV
energy without entropy = -90.41787088 energy(sigma->0) = -90.40056291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1478047E-02 (-0.2076910E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0441069 magnetization
Broyden mixing:
rms(total) = 0.20654E-02 rms(broyden)= 0.20642E-02
rms(prec ) = 0.44451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
5.3948 2.6964 2.2768 1.7972 0.9843 0.9843 1.1318 1.1318 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.51641113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47082917
PAW double counting = 5794.32229473 -5732.88852211
entropy T*S EENTRO = 0.02602362
eigenvalues EBANDS = -564.98438007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39338698 eV
energy without entropy = -90.41941060 energy(sigma->0) = -90.40206152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1632296E-02 (-0.2475539E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0443331 magnetization
Broyden mixing:
rms(total) = 0.19542E-02 rms(broyden)= 0.19530E-02
rms(prec ) = 0.30407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
5.8144 2.8326 2.5824 1.3966 1.0003 1.0003 1.1753 1.1753 0.8938 1.1870
1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.61635615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46629692
PAW double counting = 5795.00003329 -5733.56605821
entropy T*S EENTRO = 0.02609404
eigenvalues EBANDS = -564.88180797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39501928 eV
energy without entropy = -90.42111331 energy(sigma->0) = -90.40371729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5033769E-03 (-0.7547529E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0442458 magnetization
Broyden mixing:
rms(total) = 0.15885E-02 rms(broyden)= 0.15879E-02
rms(prec ) = 0.22218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
6.1243 2.8828 2.4492 1.6337 0.9948 0.9948 1.2010 1.2010 1.1458 1.1458
0.8467 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.67724529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46810249
PAW double counting = 5797.03778177 -5735.60456821
entropy T*S EENTRO = 0.02605439
eigenvalues EBANDS = -564.82242660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39552265 eV
energy without entropy = -90.42157704 energy(sigma->0) = -90.40420745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2121121E-03 (-0.5297392E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0443087 magnetization
Broyden mixing:
rms(total) = 0.11594E-02 rms(broyden)= 0.11586E-02
rms(prec ) = 0.16196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
6.7754 3.3978 2.5723 1.9934 1.2745 1.1486 1.1486 0.9717 0.9183 0.9850
0.9850 1.0092 1.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.62592402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46391713
PAW double counting = 5795.74352561 -5734.30994512
entropy T*S EENTRO = 0.02602226
eigenvalues EBANDS = -564.87010944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39573477 eV
energy without entropy = -90.42175703 energy(sigma->0) = -90.40440885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.1397878E-03 (-0.2689477E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0443466 magnetization
Broyden mixing:
rms(total) = 0.42794E-03 rms(broyden)= 0.42702E-03
rms(prec ) = 0.66121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
7.1426 3.7428 2.6124 2.2634 1.4772 1.0457 1.0457 0.9821 0.9821 1.1480
1.1480 1.0430 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.62139574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46314547
PAW double counting = 5795.87166668 -5734.43808280
entropy T*S EENTRO = 0.02604218
eigenvalues EBANDS = -564.87402914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39587455 eV
energy without entropy = -90.42191673 energy(sigma->0) = -90.40455528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8230694E-04 (-0.1214807E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0443404 magnetization
Broyden mixing:
rms(total) = 0.33314E-03 rms(broyden)= 0.33292E-03
rms(prec ) = 0.46101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
7.4575 4.2660 2.6475 2.4614 1.6832 1.4759 1.1461 1.1461 0.9895 0.9411
0.9411 0.9972 0.9972 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.61181066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46285492
PAW double counting = 5795.83516230 -5734.40161518
entropy T*S EENTRO = 0.02605141
eigenvalues EBANDS = -564.88337845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39595686 eV
energy without entropy = -90.42200827 energy(sigma->0) = -90.40464066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3915844E-04 (-0.5620038E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0443197 magnetization
Broyden mixing:
rms(total) = 0.17983E-03 rms(broyden)= 0.17975E-03
rms(prec ) = 0.24694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9446
7.6149 4.5996 2.7226 2.5799 1.9811 1.0469 1.0469 0.9830 0.9830 1.3630
1.1570 1.1570 1.0687 0.9221 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.60785557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46304467
PAW double counting = 5795.91985098 -5734.48637872
entropy T*S EENTRO = 0.02605225
eigenvalues EBANDS = -564.88748843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39599602 eV
energy without entropy = -90.42204827 energy(sigma->0) = -90.40468010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9430528E-05 (-0.2135980E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0443197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.54162761
-Hartree energ DENC = -2797.60854380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46318519
PAW double counting = 5795.90321612 -5734.46977205
entropy T*S EENTRO = 0.02604524
eigenvalues EBANDS = -564.88691495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39600545 eV
energy without entropy = -90.42205069 energy(sigma->0) = -90.40468720
--------------------------------------------------------------------------------------------------------
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 -79.8068 2 -79.7330 3 -79.6642 4 -79.5858 5 -93.1741
6 -93.1548 7 -92.8596 8 -92.8627 9 -39.7851 10 -39.7602
11 -39.6656 12 -39.7039 13 -39.5274 14 -39.4727 15 -39.7914
16 -39.8127 17 -39.7961 18 -43.9123
E-fermi : -5.8698 XC(G=0): -2.6760 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2575 2.00000
2 -24.0507 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
13.701 -16.788 -0.027 -0.021 -0.004 0.034 0.027 0.005
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-0.021 0.027 0.024 -10.284 0.068 -0.032 12.708 -0.090
-0.004 0.005 -0.048 0.068 -10.360 0.064 -0.090 12.809
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0.005 -0.006 0.064 -0.090 12.809 -0.086 0.121 -15.759
total augmentation occupancy for first ion, spin component: 1
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0.006 0.002 0.066 -0.093 0.404 0.019 -0.026 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 29.91412 827.22256 -27.59712 8.13691 -143.17070 -607.95348
Hartree 760.42136 1285.36948 751.81753 -22.18508 -80.12930 -425.85619
E(xc) -204.24470 -203.72757 -204.47846 0.14105 -0.15487 -0.35876
Local -1363.99418 -2672.37367 -1316.80163 23.67723 215.15959 1016.78297
n-local 17.06682 16.58516 16.43345 0.25376 -0.52997 -0.56394
augment 6.84096 6.87785 8.03270 -0.56801 0.42678 0.72075
Kinetic 743.86915 730.64430 762.11760 -9.55380 8.06976 17.12361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5934064 -1.8688396 -2.9428723 -0.0979362 -0.3287106 -0.1050386
in kB -4.1550969 -2.9942124 -4.7150033 -0.1569112 -0.5266527 -0.1682905
external PRESSURE = -3.9547709 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
-----------------------------------------------------------------------------------------------
-.229E+02 0.150E+03 0.647E+02 0.213E+02 -.161E+03 -.735E+02 0.130E+01 0.109E+02 0.890E+01 0.235E-03 -.442E-03 0.152E-03
-.261E+02 -.439E+02 0.120E+03 0.132E+02 0.396E+02 -.131E+03 0.129E+02 0.408E+01 0.110E+02 -.246E-03 0.113E-04 -.813E-04
0.131E+02 0.720E+02 -.152E+03 -.193E+01 -.771E+02 0.166E+03 -.109E+02 0.452E+01 -.142E+02 -.258E-04 0.292E-04 0.585E-03
0.111E+03 -.159E+03 0.465E+02 -.146E+03 0.166E+03 -.633E+02 0.346E+02 -.668E+01 0.167E+02 -.117E-03 0.570E-03 0.122E-03
0.908E+02 0.145E+03 -.213E+01 -.935E+02 -.148E+03 0.201E+01 0.280E+01 0.317E+01 0.226E+00 -.235E-03 -.473E-04 0.746E-03
-.154E+03 0.664E+02 0.251E+02 0.158E+03 -.677E+02 -.250E+02 -.362E+01 0.148E+01 -.364E+00 0.252E-03 0.195E-03 -.845E-04
0.856E+02 -.438E+02 -.144E+03 -.869E+02 0.454E+02 0.146E+03 0.113E+01 -.133E+01 -.190E+01 0.131E-03 -.215E-03 0.364E-04
-.438E+02 -.143E+03 0.429E+02 0.440E+02 0.146E+03 -.429E+02 -.221E+00 -.294E+01 0.245E-01 -.952E-04 -.342E-04 0.155E-03
0.125E+01 0.457E+02 -.225E+02 -.735E+00 -.487E+02 0.241E+02 -.483E+00 0.281E+01 -.156E+01 -.390E-04 -.144E-03 0.112E-03
0.441E+02 0.178E+02 0.255E+02 -.468E+02 -.179E+02 -.274E+02 0.263E+01 0.789E-01 0.183E+01 -.991E-04 -.561E-04 0.645E-04
-.297E+02 0.292E+02 0.344E+02 0.310E+02 -.310E+02 -.367E+02 -.130E+01 0.175E+01 0.236E+01 0.552E-04 -.111E-03 -.600E-04
-.426E+02 0.214E+01 -.288E+02 0.446E+02 -.170E+01 0.312E+02 -.202E+01 -.452E+00 -.236E+01 0.949E-04 -.207E-04 0.996E-04
0.477E+02 0.100E+01 -.200E+02 -.509E+02 -.140E+01 0.205E+02 0.315E+01 0.402E+00 -.510E+00 -.515E-04 -.189E-04 0.168E-04
-.105E+02 -.184E+02 -.450E+02 0.120E+02 0.194E+02 0.476E+02 -.147E+01 -.103E+01 -.260E+01 0.169E-04 0.414E-04 0.142E-04
0.243E+02 -.288E+02 0.200E+02 -.270E+02 0.301E+02 -.208E+02 0.270E+01 -.134E+01 0.827E+00 -.308E-04 0.110E-03 0.286E-04
-.291E+02 -.198E+02 0.282E+02 0.312E+02 0.205E+02 -.302E+02 -.219E+01 -.719E+00 0.209E+01 0.230E-04 0.888E-04 -.389E-04
-.201E+02 -.276E+02 -.257E+02 0.210E+02 0.286E+02 0.283E+02 -.838E+00 -.103E+01 -.270E+01 -.428E-04 0.788E-04 0.789E-04
-.700E+02 -.557E+02 0.133E+02 0.773E+02 0.590E+02 -.150E+02 -.736E+01 -.323E+01 0.163E+01 0.354E-04 0.972E-04 0.441E-04
-----------------------------------------------------------------------------------------------
-.308E+02 -.105E+02 -.193E+02 0.284E-13 -.142E-13 -.728E-13 0.308E+02 0.105E+02 0.193E+02 -.140E-03 0.132E-03 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53609 2.68346 4.81025 -0.239981 -0.133859 0.136632
5.42619 4.93328 3.65419 -0.007313 -0.174976 -0.004986
3.10767 3.60471 6.92892 0.243326 -0.565362 -0.229858
2.51754 6.13300 6.12020 0.122811 0.137741 -0.137283
3.25041 2.41976 5.79381 0.069811 0.302624 0.105784
5.85380 3.47458 4.27857 0.202155 0.209731 -0.179499
2.40964 5.02373 7.33692 -0.188083 0.287304 0.276187
5.64749 6.55838 3.57594 0.031943 0.162608 0.083512
3.47121 1.14270 6.50054 0.033252 -0.153543 0.091066
2.03296 2.38290 4.95074 -0.115349 -0.013259 -0.086224
6.45695 2.66417 3.19282 0.015176 -0.032848 -0.019600
6.80920 3.69338 5.40163 -0.009547 -0.006100 0.045001
0.95807 4.83256 7.56678 -0.059435 0.003258 -0.035765
3.11038 5.50729 8.55685 0.035433 -0.028658 0.026052
4.35819 7.20080 3.18692 0.014390 -0.028890 -0.003263
6.70191 6.90155 2.57467 -0.023618 -0.015034 0.052500
6.05030 7.07067 4.93168 -0.015364 -0.009663 -0.101892
3.40286 6.49824 5.94915 -0.109605 0.058925 -0.018364
-----------------------------------------------------------------------------------
total drift: -0.021991 -0.013429 -0.000739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3960054499 eV
energy without entropy= -90.4220506869 energy(sigma->0) = -90.40468720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.224
2 1.233 2.977 0.005 4.215
3 1.236 2.977 0.005 4.218
4 1.247 2.943 0.011 4.200
5 0.671 0.959 0.307 1.937
6 0.670 0.963 0.314 1.947
7 0.677 0.973 0.308 1.958
8 0.686 0.978 0.206 1.870
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.77 1.16 26.10
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): 157.481
User time (sec): 156.552
System time (sec): 0.928
Elapsed time (sec): 157.617
Maximum memory used (kb): 897256.
Average memory used (kb): N/A
Minor page faults: 173988
Major page faults: 0
Voluntary context switches: 2506