iterations/neb0_image06_iter172_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 04:30:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.227 0.487- 6 1.64 5 1.64
2 0.569 0.473 0.448- 8 1.62 6 1.62
3 0.305 0.354 0.660- 5 1.65 7 1.65
4 0.331 0.575 0.507- 7 1.67 8 1.70
5 0.332 0.221 0.567- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.315 0.453- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.286 0.518 0.657- 14 1.49 13 1.50 3 1.65 4 1.67
8 0.485 0.612 0.445- 16 1.49 17 1.51 2 1.62 4 1.70
9 0.338 0.106 0.660- 5 1.48
10 0.225 0.206 0.465- 5 1.49
11 0.662 0.283 0.319- 6 1.48
12 0.708 0.295 0.562- 6 1.48
13 0.144 0.543 0.695- 7 1.50
14 0.375 0.583 0.757- 7 1.49
15 0.393 0.820 0.515-
16 0.470 0.658 0.304- 8 1.49
17 0.580 0.704 0.518- 8 1.51
18 0.326 0.781 0.510-
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)
0.474915630 0.226697510 0.486978030
0.568626320 0.472504680 0.447787150
0.304646980 0.353895810 0.660449650
0.331065810 0.575214170 0.507198600
0.331967880 0.220738330 0.567143310
0.608313510 0.315101980 0.453302630
0.285927910 0.517712240 0.656877560
0.485344330 0.611753320 0.445321640
0.337980430 0.106087850 0.659749480
0.224619210 0.205916400 0.465445910
0.661664820 0.282880310 0.318725520
0.707551410 0.295119980 0.561942170
0.143550830 0.543157940 0.695396860
0.375183590 0.583126470 0.756816520
0.392845930 0.819603190 0.515097420
0.470198790 0.657511010 0.304088430
0.579608200 0.704195160 0.518260880
0.326074350 0.781301480 0.510476290
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)
0.47491563 0.22669751 0.48697803
0.56862632 0.47250468 0.44778715
0.30464698 0.35389581 0.66044965
0.33106581 0.57521417 0.50719860
0.33196788 0.22073833 0.56714331
0.60831351 0.31510198 0.45330263
0.28592791 0.51771224 0.65687756
0.48534433 0.61175332 0.44532164
0.33798043 0.10608785 0.65974948
0.22461921 0.20591640 0.46544591
0.66166482 0.28288031 0.31872552
0.70755141 0.29511998 0.56194217
0.14355083 0.54315794 0.69539686
0.37518359 0.58312647 0.75681652
0.39284593 0.81960319 0.51509742
0.47019879 0.65751101 0.30408843
0.57960820 0.70419516 0.51826088
0.32607435 0.78130148 0.51047629
position of ions in cartesian coordinates (Angst):
4.74915630 2.26697510 4.86978030
5.68626320 4.72504680 4.47787150
3.04646980 3.53895810 6.60449650
3.31065810 5.75214170 5.07198600
3.31967880 2.20738330 5.67143310
6.08313510 3.15101980 4.53302630
2.85927910 5.17712240 6.56877560
4.85344330 6.11753320 4.45321640
3.37980430 1.06087850 6.59749480
2.24619210 2.05916400 4.65445910
6.61664820 2.82880310 3.18725520
7.07551410 2.95119980 5.61942170
1.43550830 5.43157940 6.95396860
3.75183590 5.83126470 7.56816520
3.92845930 8.19603190 5.15097420
4.70198790 6.57511010 3.04088430
5.79608200 7.04195160 5.18260880
3.26074350 7.81301480 5.10476290
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4064 (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 : 640
total energy-change (2. order) : 0.3709402E+03 (-0.1434546E+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 = 1140.19434268
-Hartree energ DENC = -2931.55204552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41468450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01833278
eigenvalues EBANDS = -270.82326216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.94020472 eV
energy without entropy = 370.95853750 energy(sigma->0) = 370.94631565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676133E+03 (-0.3557773E+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 = 1140.19434268
-Hartree energ DENC = -2931.55204552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41468450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00463455
eigenvalues EBANDS = -638.45957810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32685611 eV
energy without entropy = 3.32222156 energy(sigma->0) = 3.32531126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9926517E+02 (-0.9893391E+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 = 1140.19434268
-Hartree energ DENC = -2931.55204552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41468450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01739925
eigenvalues EBANDS = -737.73751414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.93831522 eV
energy without entropy = -95.95571448 energy(sigma->0) = -95.94411497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4590493E+01 (-0.4576636E+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 = 1140.19434268
-Hartree energ DENC = -2931.55204552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41468450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02555109
eigenvalues EBANDS = -742.33615913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52880838 eV
energy without entropy = -100.55435947 energy(sigma->0) = -100.53732541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9115509E-01 (-0.9110929E-01)
number of electron 49.9999904 magnetization
augmentation part 2.6940234 magnetization
Broyden mixing:
rms(total) = 0.22578E+01 rms(broyden)= 0.22569E+01
rms(prec ) = 0.27583E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -2931.55204552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41468450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02521532
eigenvalues EBANDS = -742.42697845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61996346 eV
energy without entropy = -100.64517879 energy(sigma->0) = -100.62836857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8554829E+01 (-0.3061082E+01)
number of electron 49.9999917 magnetization
augmentation part 2.1284880 magnetization
Broyden mixing:
rms(total) = 0.11814E+01 rms(broyden)= 0.11811E+01
rms(prec ) = 0.13122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3033.13448680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13728811
PAW double counting = 3142.88861325 -3081.26293228
entropy T*S EENTRO = 0.02407310
eigenvalues EBANDS = -637.54718377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.06513451 eV
energy without entropy = -92.08920761 energy(sigma->0) = -92.07315888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8260274E+00 (-0.1722939E+00)
number of electron 49.9999917 magnetization
augmentation part 2.0392403 magnetization
Broyden mixing:
rms(total) = 0.48010E+00 rms(broyden)= 0.48003E+00
rms(prec ) = 0.58487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.1224 1.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3059.92024442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26208187
PAW double counting = 4840.27463997 -4778.77239486
entropy T*S EENTRO = 0.02030006
eigenvalues EBANDS = -611.93298363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23910713 eV
energy without entropy = -91.25940719 energy(sigma->0) = -91.24587382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3754419E+00 (-0.5411548E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0605712 magnetization
Broyden mixing:
rms(total) = 0.16663E+00 rms(broyden)= 0.16662E+00
rms(prec ) = 0.22757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1877 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3075.45388634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50543048
PAW double counting = 5577.86098880 -5516.36153059
entropy T*S EENTRO = 0.01686507
eigenvalues EBANDS = -597.26102656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86366526 eV
energy without entropy = -90.88053033 energy(sigma->0) = -90.86928695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8910921E-01 (-0.1296373E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0618394 magnetization
Broyden mixing:
rms(total) = 0.42100E-01 rms(broyden)= 0.42076E-01
rms(prec ) = 0.86698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.3796 1.0918 1.0918 1.5453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3091.79282430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51717079
PAW double counting = 5877.24918479 -5815.80596835
entropy T*S EENTRO = 0.01577886
eigenvalues EBANDS = -581.78739172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77455605 eV
energy without entropy = -90.79033491 energy(sigma->0) = -90.77981567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1003250E-01 (-0.3564823E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0534036 magnetization
Broyden mixing:
rms(total) = 0.28117E-01 rms(broyden)= 0.28107E-01
rms(prec ) = 0.53998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
2.5053 2.5053 0.9525 1.1503 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3100.76072577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86706515
PAW double counting = 5892.36061459 -5830.92840198
entropy T*S EENTRO = 0.01582572
eigenvalues EBANDS = -573.14839514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76452355 eV
energy without entropy = -90.78034927 energy(sigma->0) = -90.76979879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4096931E-02 (-0.9232387E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0587720 magnetization
Broyden mixing:
rms(total) = 0.14332E-01 rms(broyden)= 0.14325E-01
rms(prec ) = 0.30191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
2.6666 2.1054 1.4499 0.9781 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3103.56756853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83932993
PAW double counting = 5814.31220809 -5752.83847117
entropy T*S EENTRO = 0.01584868
eigenvalues EBANDS = -570.35946136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76862048 eV
energy without entropy = -90.78446917 energy(sigma->0) = -90.77390338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2620483E-02 (-0.1986187E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0571910 magnetization
Broyden mixing:
rms(total) = 0.82212E-02 rms(broyden)= 0.82199E-02
rms(prec ) = 0.19482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
3.5420 2.4959 2.0634 1.1313 1.1313 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3106.06637142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92883069
PAW double counting = 5834.88853635 -5773.41612359
entropy T*S EENTRO = 0.01564864
eigenvalues EBANDS = -567.95125551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77124097 eV
energy without entropy = -90.78688960 energy(sigma->0) = -90.77645718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4068492E-02 (-0.1899461E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0577692 magnetization
Broyden mixing:
rms(total) = 0.68454E-02 rms(broyden)= 0.68434E-02
rms(prec ) = 0.11534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
3.5231 2.3998 2.2150 0.9322 1.1081 1.1081 1.0522 1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3107.90339031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93500068
PAW double counting = 5824.31995981 -5762.83767657
entropy T*S EENTRO = 0.01556388
eigenvalues EBANDS = -566.13426082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77530946 eV
energy without entropy = -90.79087334 energy(sigma->0) = -90.78049742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2747017E-02 (-0.9130372E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0570854 magnetization
Broyden mixing:
rms(total) = 0.36900E-02 rms(broyden)= 0.36868E-02
rms(prec ) = 0.70933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8457
5.1425 2.6418 2.2566 1.3347 0.9125 1.1031 1.1031 1.0586 1.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3108.43945511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94452541
PAW double counting = 5830.48998400 -5769.01139847
entropy T*S EENTRO = 0.01579400
eigenvalues EBANDS = -565.60700018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77805647 eV
energy without entropy = -90.79385047 energy(sigma->0) = -90.78332114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2325356E-02 (-0.4133692E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0564872 magnetization
Broyden mixing:
rms(total) = 0.42655E-02 rms(broyden)= 0.42645E-02
rms(prec ) = 0.60609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8693
5.8210 2.7539 2.2860 1.7975 1.1143 1.1143 0.9314 0.9314 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3108.87283606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94810663
PAW double counting = 5834.06498637 -5772.58826013
entropy T*S EENTRO = 0.01581266
eigenvalues EBANDS = -565.17768516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78038183 eV
energy without entropy = -90.79619449 energy(sigma->0) = -90.78565272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1236038E-02 (-0.2683710E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0564749 magnetization
Broyden mixing:
rms(total) = 0.18314E-02 rms(broyden)= 0.18299E-02
rms(prec ) = 0.28848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9783
6.7355 3.1200 2.5491 1.9753 1.1596 1.1596 1.1362 0.9774 0.8913 1.0284
1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3108.90185337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94407048
PAW double counting = 5833.51513753 -5772.03817425
entropy T*S EENTRO = 0.01572590
eigenvalues EBANDS = -565.14601804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78161787 eV
energy without entropy = -90.79734377 energy(sigma->0) = -90.78685984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.8789715E-03 (-0.1696412E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0571687 magnetization
Broyden mixing:
rms(total) = 0.16020E-02 rms(broyden)= 0.16008E-02
rms(prec ) = 0.21054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
7.0586 3.4803 2.5186 2.1766 1.4700 1.1471 1.1471 0.9184 1.0045 1.0045
0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3108.79334812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93649136
PAW double counting = 5831.77173728 -5770.29314249
entropy T*S EENTRO = 0.01570995
eigenvalues EBANDS = -565.24943870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78249684 eV
energy without entropy = -90.79820679 energy(sigma->0) = -90.78773349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2656583E-03 (-0.2144792E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0570699 magnetization
Broyden mixing:
rms(total) = 0.99482E-03 rms(broyden)= 0.99476E-03
rms(prec ) = 0.12883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0682
7.5098 4.1607 2.7357 2.3943 1.8174 1.0437 1.0437 1.1364 1.1364 1.0395
1.0395 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3108.79099964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93614368
PAW double counting = 5830.98283926 -5769.50437537
entropy T*S EENTRO = 0.01572584
eigenvalues EBANDS = -565.25159014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78276250 eV
energy without entropy = -90.79848834 energy(sigma->0) = -90.78800444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.1402945E-03 (-0.3125075E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0568794 magnetization
Broyden mixing:
rms(total) = 0.33068E-03 rms(broyden)= 0.32973E-03
rms(prec ) = 0.46118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
7.4950 4.1863 2.6982 2.3881 1.8293 1.0448 1.0448 1.1254 1.1254 1.0308
1.0308 0.9087 0.9087 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3108.77686715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93613061
PAW double counting = 5831.35858795 -5769.88011558
entropy T*S EENTRO = 0.01575048
eigenvalues EBANDS = -565.26588297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78290279 eV
energy without entropy = -90.79865327 energy(sigma->0) = -90.78815295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8827416E-05 (-0.3607109E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0568794 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.19434268
-Hartree energ DENC = -3108.77100217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93585314
PAW double counting = 5831.35203667 -5769.87349556
entropy T*S EENTRO = 0.01574642
eigenvalues EBANDS = -565.27154399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78291162 eV
energy without entropy = -90.79865804 energy(sigma->0) = -90.78816043
--------------------------------------------------------------------------------------------------------
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 -79.6806 2 -79.6324 3 -79.6629 4 -79.6362 5 -93.0814
6 -93.0620 7 -93.2068 8 -93.2757 9 -39.6219 10 -39.6286
11 -39.6619 12 -39.6459 13 -39.7751 14 -39.6661 15 -40.5751
16 -39.7275 17 -39.6679 18 -40.7238
E-fermi : -5.6779 XC(G=0): -2.5566 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2909 2.00000
2 -23.7459 2.00000
3 -23.7210 2.00000
4 -23.1614 2.00000
5 -14.2581 2.00000
6 -13.1657 2.00000
7 -12.8570 2.00000
8 -11.0638 2.00000
9 -10.6708 2.00000
10 -9.7253 2.00000
11 -9.5733 2.00000
12 -9.3023 2.00000
13 -9.1693 2.00000
14 -8.8334 2.00000
15 -8.6564 2.00000
16 -8.3889 2.00000
17 -8.1780 2.00000
18 -7.5348 2.00000
19 -7.4531 2.00000
20 -7.1568 2.00000
21 -7.0458 2.00000
22 -6.5100 2.00000
23 -6.2311 2.00065
24 -6.0915 2.01276
25 -5.8351 1.97272
26 0.1551 0.00000
27 0.2184 0.00000
28 0.4101 0.00000
29 0.6566 0.00000
30 0.8669 0.00000
31 1.3617 0.00000
32 1.4191 0.00000
33 1.4794 0.00000
34 1.5629 0.00000
35 1.6028 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2913 2.00000
2 -23.7464 2.00000
3 -23.7215 2.00000
4 -23.1619 2.00000
5 -14.2583 2.00000
6 -13.1660 2.00000
7 -12.8574 2.00000
8 -11.0644 2.00000
9 -10.6706 2.00000
10 -9.7237 2.00000
11 -9.5743 2.00000
12 -9.3053 2.00000
13 -9.1699 2.00000
14 -8.8337 2.00000
15 -8.6559 2.00000
16 -8.3896 2.00000
17 -8.1780 2.00000
18 -7.5358 2.00000
19 -7.4543 2.00000
20 -7.1576 2.00000
21 -7.0469 2.00000
22 -6.5113 2.00000
23 -6.2314 2.00065
24 -6.0908 2.01291
25 -5.8393 1.98364
26 0.1927 0.00000
27 0.3438 0.00000
28 0.4078 0.00000
29 0.7055 0.00000
30 0.8107 0.00000
31 1.1329 0.00000
32 1.4054 0.00000
33 1.4903 0.00000
34 1.5858 0.00000
35 1.7155 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2914 2.00000
2 -23.7464 2.00000
3 -23.7216 2.00000
4 -23.1618 2.00000
5 -14.2567 2.00000
6 -13.1672 2.00000
7 -12.8618 2.00000
8 -11.0543 2.00000
9 -10.6493 2.00000
10 -9.7911 2.00000
11 -9.5719 2.00000
12 -9.3027 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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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
13.679 -16.760 -0.039 -0.022 0.003 0.049 0.027 -0.004
-16.760 20.565 0.050 0.028 -0.004 -0.063 -0.035 0.005
-0.039 0.050 -10.246 0.009 -0.042 12.656 -0.013 0.056
-0.022 0.028 0.009 -10.242 0.057 -0.013 12.650 -0.076
0.003 -0.004 -0.042 0.057 -10.350 0.056 -0.076 12.794
0.049 -0.063 12.656 -0.013 0.056 -15.552 0.017 -0.076
0.027 -0.035 -0.013 12.650 -0.076 0.017 -15.544 0.102
-0.004 0.005 0.056 -0.076 12.794 -0.076 0.102 -15.738
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.140 0.076 -0.013 0.057 0.031 -0.005
0.580 0.142 0.127 0.070 -0.011 0.026 0.014 -0.003
0.140 0.127 2.279 -0.030 0.091 0.283 -0.015 0.059
0.076 0.070 -0.030 2.280 -0.105 -0.015 0.279 -0.076
-0.013 -0.011 0.091 -0.105 2.484 0.059 -0.076 0.424
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0.031 0.014 -0.015 0.279 -0.076 -0.005 0.040 -0.021
-0.005 -0.003 0.059 -0.076 0.424 0.017 -0.021 0.081
------------------------ 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 324.54271 1284.77993 -469.13044 -88.40593 -88.63855 -642.96142
Hartree 979.67154 1721.62975 407.47904 -63.66172 -64.33801 -425.40831
E(xc) -204.37493 -203.86931 -205.05200 -0.05834 0.01095 -0.50800
Local -1876.80916 -3565.23196 -532.90499 151.67223 152.09253 1050.35506
n-local 14.99083 13.71696 15.63197 0.58666 -0.73555 -0.04428
augment 7.33429 7.07569 8.00763 -0.03520 0.09591 0.63810
Kinetic 742.27492 735.13767 764.46709 -1.95734 1.68086 18.85818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8367420 0.7717882 -3.9686379 -1.8596513 0.1681388 0.9293258
in kB -7.7493184 1.2365416 -6.3584617 -2.9794912 0.2693882 1.4889448
external PRESSURE = -4.2904128 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
-----------------------------------------------------------------------------------------------
-.444E+02 0.192E+03 0.707E+02 0.458E+02 -.208E+03 -.795E+02 -.133E+01 0.159E+02 0.879E+01 -.607E-03 -.311E-03 0.381E-03
-.170E+03 -.604E+02 0.731E+02 0.180E+03 0.641E+02 -.738E+02 -.896E+01 -.388E+01 0.662E+00 0.559E-03 -.361E-03 -.114E-03
0.101E+03 0.674E+02 -.186E+03 -.103E+03 -.736E+02 0.205E+03 0.203E+01 0.628E+01 -.188E+02 0.282E-03 -.533E-03 0.876E-03
0.149E+03 -.118E+03 0.825E+02 -.166E+03 0.121E+03 -.100E+03 0.181E+02 -.358E+01 0.175E+02 -.103E-02 -.863E-03 0.197E-03
0.107E+03 0.147E+03 -.958E+01 -.109E+03 -.150E+03 0.957E+01 0.211E+01 0.323E+01 0.103E+00 -.950E-03 0.621E-03 0.123E-02
-.175E+03 0.812E+02 0.472E+02 0.178E+03 -.813E+02 -.476E+02 -.257E+01 0.199E+00 0.398E+00 0.489E-03 0.143E-02 -.324E-03
0.968E+02 -.927E+02 -.139E+03 -.968E+02 0.943E+02 0.143E+03 0.146E+00 -.184E+01 -.318E+01 -.113E-03 -.102E-02 0.710E-03
-.546E+02 -.160E+03 0.737E+02 0.589E+02 0.161E+03 -.763E+02 -.468E+01 -.115E+01 0.267E+01 0.102E-02 -.389E-03 -.230E-03
0.764E+01 0.416E+02 -.311E+02 -.754E+01 -.443E+02 0.333E+02 -.147E+00 0.252E+01 -.205E+01 -.493E-04 -.183E-03 0.152E-03
0.423E+02 0.201E+02 0.301E+02 -.447E+02 -.204E+02 -.323E+02 0.229E+01 0.330E+00 0.219E+01 -.689E-04 -.303E-06 0.213E-05
-.298E+02 0.173E+02 0.445E+02 0.309E+02 -.182E+02 -.475E+02 -.115E+01 0.630E+00 0.293E+01 0.137E-03 -.157E-04 -.272E-03
-.445E+02 0.136E+02 -.279E+02 0.467E+02 -.141E+02 0.302E+02 -.212E+01 0.415E+00 -.235E+01 0.126E-03 0.670E-04 0.162E-03
0.470E+02 -.155E+02 -.227E+02 -.498E+02 0.161E+02 0.232E+02 0.298E+01 -.483E+00 -.893E+00 -.122E-03 -.145E-04 0.186E-03
-.146E+02 -.261E+02 -.476E+02 0.165E+02 0.274E+02 0.497E+02 -.186E+01 -.140E+01 -.212E+01 0.634E-04 0.130E-03 0.153E-03
-.130E+02 -.346E+02 -.242E+01 0.165E+02 0.373E+02 0.278E+01 -.409E+01 -.248E+01 -.366E+00 0.147E-03 0.250E-03 0.809E-04
-.146E+01 -.251E+02 0.498E+02 0.970E+00 0.261E+02 -.526E+02 0.267E+00 -.956E+00 0.301E+01 0.102E-03 0.140E-03 -.281E-03
-.354E+02 -.373E+02 -.145E+02 0.369E+02 0.390E+02 0.160E+02 -.202E+01 -.181E+01 -.141E+01 0.593E-04 0.153E-03 0.787E-04
0.301E+02 -.247E+02 0.216E+01 -.339E+02 0.231E+02 -.242E+01 0.428E+01 0.238E+01 0.239E+00 -.586E-04 0.148E-03 0.902E-04
-----------------------------------------------------------------------------------------------
-.324E+01 -.143E+02 -.733E+01 -.355E-13 -.284E-13 0.329E-13 0.324E+01 0.143E+02 0.734E+01 -.183E-04 -.744E-03 0.308E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74916 2.26698 4.86978 -0.009416 -0.133289 -0.071465
5.68626 4.72505 4.47787 0.275692 -0.112925 -0.028561
3.04647 3.53896 6.60450 0.102433 0.057802 -0.094657
3.31066 5.75214 5.07199 0.582464 -0.097755 0.114727
3.31968 2.20738 5.67143 -0.046392 0.026990 0.092935
6.08314 3.15102 4.53303 0.030004 0.097812 -0.053585
2.85928 5.17712 6.56878 0.140652 -0.179379 -0.025519
4.85344 6.11753 4.45322 -0.345529 -0.151218 0.045714
3.37980 1.06088 6.59749 -0.048606 -0.168197 0.109132
2.24619 2.05916 4.65446 -0.058853 0.029226 -0.005251
6.61665 2.82880 3.18726 0.012317 -0.274712 -0.003034
7.07551 2.95120 5.61942 0.091650 -0.052775 -0.000710
1.43551 5.43158 6.95397 0.119986 0.147269 -0.391850
3.75184 5.83126 7.56817 0.047910 -0.120408 0.053866
3.92846 8.19603 5.15097 -0.586518 0.255839 -0.007244
4.70199 6.57511 3.04088 -0.220360 0.015168 0.174884
5.79608 7.04195 5.18261 -0.571923 -0.055027 0.108632
3.26074 7.81301 5.10476 0.484488 0.715580 -0.018015
-----------------------------------------------------------------------------------
total drift: 0.005316 -0.017063 0.006962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7829116200 eV
energy without entropy= -90.7986580426 energy(sigma->0) = -90.78816043
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.981 0.005 4.221
2 1.232 3.001 0.004 4.237
3 1.237 2.968 0.005 4.210
4 1.243 2.937 0.006 4.185
5 0.673 0.958 0.307 1.938
6 0.673 0.967 0.320 1.960
7 0.672 0.948 0.293 1.913
8 0.671 0.932 0.292 1.895
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.152 0.001 0.000 0.154
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.781
User time (sec): 149.005
System time (sec): 0.776
Elapsed time (sec): 149.918
Maximum memory used (kb): 883184.
Average memory used (kb): N/A
Minor page faults: 162983
Major page faults: 0
Voluntary context switches: 2281