iterations/neb0_image08_iter207_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 06:09:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.226 0.493- 5 1.64 6 1.64
2 0.593 0.457 0.415- 6 1.64 8 1.65
3 0.313 0.349 0.678- 7 1.65 5 1.65
4 0.376 0.569 0.536- 8 1.65 7 1.65
5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.513 0.597 0.449- 16 1.49 17 1.50 4 1.65 2 1.65
9 0.332 0.097 0.661- 5 1.49
10 0.219 0.218 0.477- 5 1.49
11 0.664 0.230 0.328- 6 1.49
12 0.710 0.287 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.569 0.793- 7 1.49
15 0.311 0.904 0.475- 18 0.75
16 0.471 0.657 0.319- 8 1.49
17 0.602 0.687 0.528- 8 1.50
18 0.271 0.844 0.457- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471450250 0.226459670 0.493235000
0.592734930 0.456919090 0.415429340
0.313011890 0.348599600 0.677596940
0.375722030 0.568876070 0.535981180
0.330202280 0.219354710 0.576585000
0.613419550 0.297739040 0.450760560
0.300028130 0.512688910 0.671040280
0.512533640 0.596666100 0.448964850
0.331658710 0.096690410 0.660705360
0.218524750 0.218454170 0.477460320
0.663574210 0.230384640 0.328056770
0.709514070 0.287073600 0.564224620
0.157000920 0.552277260 0.660263230
0.365204670 0.568519300 0.792652820
0.311328520 0.904431000 0.474593970
0.471187300 0.656525760 0.318776480
0.602351910 0.686602900 0.528099100
0.270638520 0.844255630 0.456631920
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)
0.47145025 0.22645967 0.49323500
0.59273493 0.45691909 0.41542934
0.31301189 0.34859960 0.67759694
0.37572203 0.56887607 0.53598118
0.33020228 0.21935471 0.57658500
0.61341955 0.29773904 0.45076056
0.30002813 0.51268891 0.67104028
0.51253364 0.59666610 0.44896485
0.33165871 0.09669041 0.66070536
0.21852475 0.21845417 0.47746032
0.66357421 0.23038464 0.32805677
0.70951407 0.28707360 0.56422462
0.15700092 0.55227726 0.66026323
0.36520467 0.56851930 0.79265282
0.31132852 0.90443100 0.47459397
0.47118730 0.65652576 0.31877648
0.60235191 0.68660290 0.52809910
0.27063852 0.84425563 0.45663192
position of ions in cartesian coordinates (Angst):
4.71450250 2.26459670 4.93235000
5.92734930 4.56919090 4.15429340
3.13011890 3.48599600 6.77596940
3.75722030 5.68876070 5.35981180
3.30202280 2.19354710 5.76585000
6.13419550 2.97739040 4.50760560
3.00028130 5.12688910 6.71040280
5.12533640 5.96666100 4.48964850
3.31658710 0.96690410 6.60705360
2.18524750 2.18454170 4.77460320
6.63574210 2.30384640 3.28056770
7.09514070 2.87073600 5.64224620
1.57000920 5.52277260 6.60263230
3.65204670 5.68519300 7.92652820
3.11328520 9.04431000 4.74593970
4.71187300 6.56525760 3.18776480
6.02351910 6.86602900 5.28099100
2.70638520 8.44255630 4.56631920
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3731366E+03 (-0.1427676E+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 = 1063.99012120
-Hartree energ DENC = -2856.32312695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00632042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00744452
eigenvalues EBANDS = -267.26895279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.13662439 eV
energy without entropy = 373.12917988 energy(sigma->0) = 373.13414289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3696654E+03 (-0.3572696E+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 = 1063.99012120
-Hartree energ DENC = -2856.32312695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00632042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00250083
eigenvalues EBANDS = -636.92942510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47120840 eV
energy without entropy = 3.46870757 energy(sigma->0) = 3.47037479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000951E+03 (-0.9978402E+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 = 1063.99012120
-Hartree energ DENC = -2856.32312695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00632042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01461564
eigenvalues EBANDS = -737.03661492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62386662 eV
energy without entropy = -96.63848226 energy(sigma->0) = -96.62873850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4597467E+01 (-0.4584125E+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 = 1063.99012120
-Hartree energ DENC = -2856.32312695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00632042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01697670
eigenvalues EBANDS = -741.63644263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22133327 eV
energy without entropy = -101.23830997 energy(sigma->0) = -101.22699217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9054430E-01 (-0.9048681E-01)
number of electron 49.9999914 magnetization
augmentation part 2.7022811 magnetization
Broyden mixing:
rms(total) = 0.22634E+01 rms(broyden)= 0.22625E+01
rms(prec ) = 0.27675E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -2856.32312695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00632042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01667566
eigenvalues EBANDS = -741.72668589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31187757 eV
energy without entropy = -101.32855322 energy(sigma->0) = -101.31743612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8666943E+01 (-0.3106997E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1325405 magnetization
Broyden mixing:
rms(total) = 0.11836E+01 rms(broyden)= 0.11833E+01
rms(prec ) = 0.13158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
1.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -2958.25150266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.84382095
PAW double counting = 3145.62860594 -3084.01647071
entropy T*S EENTRO = 0.01907459
eigenvalues EBANDS = -636.49373530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64493480 eV
energy without entropy = -92.66400939 energy(sigma->0) = -92.65129300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8566986E+00 (-0.1730470E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0471179 magnetization
Broyden mixing:
rms(total) = 0.47846E+00 rms(broyden)= 0.47840E+00
rms(prec ) = 0.58196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1165 1.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -2984.42208282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01083464
PAW double counting = 4838.66586046 -4777.17515924
entropy T*S EENTRO = 0.01633411
eigenvalues EBANDS = -611.50929573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78823619 eV
energy without entropy = -91.80457030 energy(sigma->0) = -91.79368089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3739641E+00 (-0.5381160E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0654460 magnetization
Broyden mixing:
rms(total) = 0.16199E+00 rms(broyden)= 0.16197E+00
rms(prec ) = 0.22052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1946 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -2999.95247814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31292527
PAW double counting = 5599.09971827 -5537.61983867
entropy T*S EENTRO = 0.01436696
eigenvalues EBANDS = -596.89423818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41427209 eV
energy without entropy = -91.42863905 energy(sigma->0) = -91.41906107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8039695E-01 (-0.1319245E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0679586 magnetization
Broyden mixing:
rms(total) = 0.41881E-01 rms(broyden)= 0.41860E-01
rms(prec ) = 0.84098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
2.4421 1.0982 1.0982 1.6949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3015.57571023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31319592
PAW double counting = 5894.72235445 -5833.29430459
entropy T*S EENTRO = 0.01421893
eigenvalues EBANDS = -582.13890201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33387514 eV
energy without entropy = -91.34809407 energy(sigma->0) = -91.33861478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7819585E-02 (-0.4530610E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0571619 magnetization
Broyden mixing:
rms(total) = 0.30289E-01 rms(broyden)= 0.30277E-01
rms(prec ) = 0.52480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
2.5104 2.5104 0.9577 1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3025.45803016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70441732
PAW double counting = 5906.67573893 -5845.26322706
entropy T*S EENTRO = 0.01461579
eigenvalues EBANDS = -572.62484277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32605555 eV
energy without entropy = -91.34067134 energy(sigma->0) = -91.33092748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4966891E-02 (-0.1457452E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0651367 magnetization
Broyden mixing:
rms(total) = 0.15477E-01 rms(broyden)= 0.15468E-01
rms(prec ) = 0.29865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
2.8156 1.9680 1.9680 0.9466 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3026.49847482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59989862
PAW double counting = 5823.06255067 -5761.60065576
entropy T*S EENTRO = 0.01459857
eigenvalues EBANDS = -571.53421212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33102244 eV
energy without entropy = -91.34562102 energy(sigma->0) = -91.33588863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2720822E-02 (-0.2767608E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0649441 magnetization
Broyden mixing:
rms(total) = 0.10750E-01 rms(broyden)= 0.10750E-01
rms(prec ) = 0.18882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
3.6434 2.4707 2.1596 1.1632 1.1632 0.9382 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3029.43135662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70639241
PAW double counting = 5845.86968720 -5784.40799418
entropy T*S EENTRO = 0.01458858
eigenvalues EBANDS = -568.71033306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33374327 eV
energy without entropy = -91.34833185 energy(sigma->0) = -91.33860613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3580871E-02 (-0.2257867E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0616152 magnetization
Broyden mixing:
rms(total) = 0.50069E-02 rms(broyden)= 0.50015E-02
rms(prec ) = 0.91520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8068
4.0120 2.3542 2.3542 0.9549 1.3351 1.1283 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.26548537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73459147
PAW double counting = 5849.20751788 -5787.74860927
entropy T*S EENTRO = 0.01465688
eigenvalues EBANDS = -566.90526812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33732414 eV
energy without entropy = -91.35198102 energy(sigma->0) = -91.34220976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3339735E-02 (-0.9618022E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0633978 magnetization
Broyden mixing:
rms(total) = 0.36095E-02 rms(broyden)= 0.36067E-02
rms(prec ) = 0.58093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
5.5867 2.6893 2.3374 1.6686 0.9240 1.0417 1.0417 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.46075036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71847713
PAW double counting = 5847.52744861 -5786.06547873
entropy T*S EENTRO = 0.01471018
eigenvalues EBANDS = -566.70034310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34066387 eV
energy without entropy = -91.35537405 energy(sigma->0) = -91.34556726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1136197E-02 (-0.2459333E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0624162 magnetization
Broyden mixing:
rms(total) = 0.26504E-02 rms(broyden)= 0.26495E-02
rms(prec ) = 0.40531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
5.8376 2.7245 2.1781 1.9314 1.1371 1.1371 0.9457 0.9457 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.76830100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72814693
PAW double counting = 5851.79313687 -5790.33471956
entropy T*S EENTRO = 0.01471070
eigenvalues EBANDS = -566.40004639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34180007 eV
energy without entropy = -91.35651077 energy(sigma->0) = -91.34670363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8223341E-03 (-0.1510369E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0626775 magnetization
Broyden mixing:
rms(total) = 0.99189E-03 rms(broyden)= 0.98977E-03
rms(prec ) = 0.21058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
6.7860 3.1855 2.5427 1.9798 1.2787 1.1672 1.1672 0.9449 0.9449 1.0079
1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.69006505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72009622
PAW double counting = 5848.01814278 -5786.55777394
entropy T*S EENTRO = 0.01468152
eigenvalues EBANDS = -566.47297633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34262240 eV
energy without entropy = -91.35730393 energy(sigma->0) = -91.34751624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.7801865E-03 (-0.8083159E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0626650 magnetization
Broyden mixing:
rms(total) = 0.14126E-02 rms(broyden)= 0.14124E-02
rms(prec ) = 0.18548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
6.9740 3.4693 2.5631 2.1012 1.7595 0.9808 0.9808 1.1437 1.1437 0.9386
0.9386 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.70325597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71989416
PAW double counting = 5848.39091531 -5786.93072982
entropy T*S EENTRO = 0.01467844
eigenvalues EBANDS = -566.46017709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34340259 eV
energy without entropy = -91.35808103 energy(sigma->0) = -91.34829540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2075849E-03 (-0.1805536E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0626799 magnetization
Broyden mixing:
rms(total) = 0.75702E-03 rms(broyden)= 0.75690E-03
rms(prec ) = 0.99380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1112
7.4557 4.2932 2.6308 2.6308 1.8450 1.0641 1.0641 1.1677 1.1677 1.2447
0.9853 0.9484 0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.66993473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71821949
PAW double counting = 5847.26761852 -5785.80712574
entropy T*S EENTRO = 0.01468945
eigenvalues EBANDS = -566.49234956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34361017 eV
energy without entropy = -91.35829962 energy(sigma->0) = -91.34850666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1255966E-03 (-0.4207819E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0625119 magnetization
Broyden mixing:
rms(total) = 0.77983E-03 rms(broyden)= 0.77900E-03
rms(prec ) = 0.99530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0553
7.5346 4.4032 2.5571 2.5571 1.7027 1.7027 1.1204 1.1204 1.1606 1.1606
0.9869 0.9869 0.9191 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.66235103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71833420
PAW double counting = 5847.49150833 -5786.03131523
entropy T*S EENTRO = 0.01470212
eigenvalues EBANDS = -566.49988655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34373577 eV
energy without entropy = -91.35843789 energy(sigma->0) = -91.34863648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1257925E-04 (-0.6301179E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0625542 magnetization
Broyden mixing:
rms(total) = 0.24174E-03 rms(broyden)= 0.24159E-03
rms(prec ) = 0.30078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
7.7200 4.5373 2.6076 2.6076 1.8288 1.1199 1.1199 1.4074 1.1500 1.1500
0.9603 0.9603 0.9373 0.9373 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.66537036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71847727
PAW double counting = 5847.61055920 -5786.15034577
entropy T*S EENTRO = 0.01468996
eigenvalues EBANDS = -566.49703104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34374835 eV
energy without entropy = -91.35843831 energy(sigma->0) = -91.34864500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6676684E-05 (-0.4429680E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0625542 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.99012120
-Hartree energ DENC = -3031.66875398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71868777
PAW double counting = 5847.64997690 -5786.18983896
entropy T*S EENTRO = 0.01469060
eigenvalues EBANDS = -566.49378976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34375503 eV
energy without entropy = -91.35844563 energy(sigma->0) = -91.34865189
--------------------------------------------------------------------------------------------------------
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 -79.7159 2 -79.6984 3 -79.7114 4 -79.7352 5 -93.1650
6 -93.1592 7 -93.1906 8 -93.1742 9 -39.6978 10 -39.6420
11 -39.6741 12 -39.6415 13 -39.7248 14 -39.7350 15 -40.4642
16 -39.6399 17 -39.6461 18 -40.4623
E-fermi : -5.6991 XC(G=0): -2.6028 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3049 2.00000
2 -23.7898 2.00000
3 -23.7649 2.00000
4 -23.2356 2.00000
5 -14.2977 2.00000
6 -13.1451 2.00000
7 -12.9994 2.00000
8 -11.0879 2.00000
9 -10.2524 2.00000
10 -9.5913 2.00000
11 -9.3422 2.00000
12 -9.1901 2.00000
13 -9.1575 2.00000
14 -9.0640 2.00000
15 -8.7593 2.00000
16 -8.5905 2.00000
17 -8.1471 2.00000
18 -7.6370 2.00000
19 -7.5532 2.00000
20 -7.2249 2.00000
21 -7.0274 2.00000
22 -6.8707 2.00000
23 -6.1818 2.00337
24 -6.1552 2.00582
25 -5.8622 1.98800
26 0.1652 0.00000
27 0.4029 0.00000
28 0.5218 0.00000
29 0.5544 0.00000
30 0.7113 0.00000
31 1.2992 0.00000
32 1.3825 0.00000
33 1.4941 0.00000
34 1.6157 0.00000
35 1.6621 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3053 2.00000
2 -23.7903 2.00000
3 -23.7653 2.00000
4 -23.2361 2.00000
5 -14.2979 2.00000
6 -13.1455 2.00000
7 -12.9996 2.00000
8 -11.0885 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.686 -16.770 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.770 20.578 0.039 0.026 0.000 -0.050 -0.032 -0.000
-0.031 0.039 -10.246 0.011 -0.037 12.656 -0.015 0.050
-0.020 0.026 0.011 -10.253 0.061 -0.015 12.665 -0.082
-0.000 0.000 -0.037 0.061 -10.361 0.050 -0.082 12.810
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total augmentation occupancy for first ion, spin component: 1
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0.108 0.100 2.251 -0.027 0.074 0.269 -0.016 0.051
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-0.000 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 249.68494 1163.73554 -349.43242 -23.07243 -42.44022 -722.11946
Hartree 918.69243 1627.94792 485.03090 -24.71929 -33.24278 -469.56483
E(xc) -204.35640 -203.88626 -204.75544 0.10478 0.00303 -0.60233
Local -1743.84846 -3350.18904 -727.06978 51.48988 75.89528 1168.59881
n-local 14.31369 13.89672 15.20016 -0.80201 0.21680 0.87533
augment 7.56858 7.04527 8.01565 0.00084 -0.01353 0.77015
Kinetic 746.77065 730.84342 761.75065 -3.05132 -0.51707 22.00268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6414997 -3.0733738 -3.7272072 -0.0495541 -0.0984867 -0.0396581
in kB -5.8343283 -4.9240899 -5.9716468 -0.0793944 -0.1577931 -0.0635393
external PRESSURE = -5.5766884 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.175E+03 0.634E+02 0.295E+02 -.188E+03 -.717E+02 0.780E-01 0.127E+02 0.825E+01 -.382E-04 -.604E-03 -.908E-04
-.162E+03 -.532E+02 0.133E+03 0.173E+03 0.570E+02 -.146E+03 -.115E+02 -.379E+01 0.138E+02 -.255E-03 0.314E-04 -.847E-04
0.958E+02 0.627E+02 -.192E+03 -.964E+02 -.697E+02 0.213E+03 0.530E+00 0.696E+01 -.206E+02 0.145E-03 -.141E-03 0.301E-03
0.910E+02 -.146E+03 0.292E+02 -.103E+03 0.152E+03 -.386E+02 0.123E+02 -.576E+01 0.949E+01 0.706E-04 0.316E-03 0.133E-03
0.112E+03 0.141E+03 -.870E+01 -.115E+03 -.143E+03 0.836E+01 0.249E+01 0.241E+01 0.331E+00 -.446E-04 -.286E-03 0.103E-03
-.161E+03 0.902E+02 0.365E+02 0.164E+03 -.916E+02 -.365E+02 -.333E+01 0.143E+01 -.486E-02 -.235E-04 0.366E-04 -.855E-04
0.101E+03 -.988E+02 -.132E+03 -.102E+03 0.101E+03 0.134E+03 0.145E+01 -.180E+01 -.223E+01 0.225E-03 0.420E-03 -.114E-03
-.640E+02 -.157E+03 0.670E+02 0.649E+02 0.160E+03 -.679E+02 -.959E+00 -.307E+01 0.899E+00 -.390E-03 0.447E-04 0.229E-03
0.907E+01 0.419E+02 -.287E+02 -.905E+01 -.444E+02 0.305E+02 -.354E-01 0.263E+01 -.181E+01 -.680E-05 -.120E-03 0.249E-04
0.439E+02 0.151E+02 0.291E+02 -.462E+02 -.152E+02 -.311E+02 0.235E+01 0.248E-01 0.209E+01 -.136E-04 -.388E-04 0.623E-05
-.279E+02 0.264E+02 0.400E+02 0.289E+02 -.278E+02 -.426E+02 -.108E+01 0.144E+01 0.265E+01 0.196E-04 -.919E-04 -.117E-03
-.434E+02 0.125E+02 -.295E+02 0.454E+02 -.128E+02 0.319E+02 -.204E+01 0.220E+00 -.239E+01 0.147E-04 0.679E-05 0.833E-04
0.493E+02 -.194E+02 -.972E+01 -.524E+02 0.202E+02 0.950E+01 0.306E+01 -.854E+00 0.240E+00 -.231E-04 0.389E-04 0.998E-04
-.869E+01 -.243E+02 -.482E+02 0.101E+02 0.255E+02 0.508E+02 -.139E+01 -.119E+01 -.260E+01 0.232E-04 0.908E-04 0.609E-04
-.156E+01 -.155E+02 0.132E+01 0.437E+01 0.196E+02 -.852E-01 -.276E+01 -.407E+01 -.122E+01 0.114E-03 0.151E-04 0.572E-04
0.543E+01 -.287E+02 0.457E+02 -.627E+01 0.300E+02 -.483E+02 0.886E+00 -.126E+01 0.278E+01 0.161E-04 0.883E-04 -.525E-04
-.341E+02 -.373E+02 -.168E+02 0.359E+02 0.391E+02 0.183E+02 -.187E+01 -.188E+01 -.165E+01 -.101E-03 0.589E-04 0.217E-04
0.237E+02 0.726E+01 0.122E+02 -.265E+02 -.114E+02 -.135E+02 0.277E+01 0.410E+01 0.122E+01 0.111E-03 0.204E-05 0.468E-04
-----------------------------------------------------------------------------------------------
-.933E+00 -.819E+01 -.923E+01 -.391E-13 0.764E-13 0.355E-13 0.931E+00 0.820E+01 0.923E+01 -.157E-03 -.132E-03 0.623E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71450 2.26460 4.93235 0.078403 0.042667 -0.016147
5.92735 4.56919 4.15429 -0.109033 0.048438 0.083374
3.13012 3.48600 6.77597 -0.001161 -0.004168 -0.014903
3.75722 5.68876 5.35981 0.007132 -0.015132 0.029173
3.30202 2.19355 5.76585 -0.010215 0.009933 -0.012828
6.13420 2.97739 4.50761 -0.065022 -0.018545 0.000573
3.00028 5.12689 6.71040 0.086552 0.033666 -0.150932
5.12534 5.96666 4.48965 0.016724 0.043693 -0.036339
3.31659 0.96690 6.60705 -0.015771 0.047931 -0.009801
2.18525 2.18454 4.77460 0.049113 -0.017864 0.050989
6.63574 2.30385 3.28057 -0.013291 0.004162 0.046041
7.09514 2.87074 5.64225 -0.010697 -0.032686 -0.010988
1.57001 5.52277 6.60263 0.020752 -0.029134 0.027115
3.65205 5.68519 7.92653 -0.023704 -0.023927 0.001765
3.11329 9.04431 4.74594 0.050534 0.080205 0.020138
4.71187 6.56526 3.18776 0.048685 -0.007088 0.119002
6.02352 6.86603 5.28099 -0.054285 -0.083461 -0.096388
2.70639 8.44256 4.56632 -0.054716 -0.078691 -0.029844
-----------------------------------------------------------------------------------
total drift: -0.001928 0.013031 0.004333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3437550263 eV
energy without entropy= -91.3584456301 energy(sigma->0) = -91.34865189
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.216
2 1.236 2.974 0.005 4.214
3 1.238 2.967 0.005 4.210
4 1.234 2.975 0.005 4.214
5 0.672 0.952 0.304 1.928
6 0.671 0.952 0.306 1.928
7 0.673 0.953 0.302 1.928
8 0.671 0.948 0.303 1.923
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.24 26.10
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 154.453
User time (sec): 153.741
System time (sec): 0.712
Elapsed time (sec): 154.642
Maximum memory used (kb): 892668.
Average memory used (kb): N/A
Minor page faults: 147479
Major page faults: 0
Voluntary context switches: 2221