./iterations/neb0_image02_iter222_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 06:51:26
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 0.460 0.261 0.491- 6 1.63 5 1.64
2 0.530 0.490 0.367- 6 1.64 8 1.65
3 0.314 0.357 0.699- 5 1.64 7 1.65
4 0.263 0.609 0.604- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.348 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.246 0.504 0.730- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.559 0.652 0.358- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.241 0.496- 5 1.49
11 0.642 0.269 0.318- 6 1.48
12 0.683 0.378 0.535- 6 1.49
13 0.099 0.488 0.746- 7 1.48
14 0.312 0.554 0.854- 7 1.49
15 0.435 0.719 0.312- 8 1.48
16 0.670 0.681 0.262- 8 1.50
17 0.596 0.706 0.493- 8 1.50
18 0.340 0.667 0.595- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459800030 0.261115100 0.491279070
0.529632580 0.490392480 0.367141660
0.313898980 0.357058110 0.699108870
0.262842250 0.609091950 0.603796990
0.327123070 0.239215790 0.585323090
0.583444970 0.347803850 0.428852700
0.246033650 0.504086720 0.730280640
0.558787050 0.652158920 0.357727280
0.342924750 0.109162100 0.655976660
0.207455380 0.240788450 0.496446680
0.642358400 0.268564060 0.318122440
0.683234140 0.377881420 0.535414400
0.099219390 0.488459700 0.745727730
0.312487350 0.553904770 0.853671300
0.434510400 0.719228650 0.311809560
0.670277200 0.680527760 0.262202910
0.595719820 0.706341470 0.492732100
0.340336800 0.666736760 0.595443950
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)
0.45980003 0.26111510 0.49127907
0.52963258 0.49039248 0.36714166
0.31389898 0.35705811 0.69910887
0.26284225 0.60909195 0.60379699
0.32712307 0.23921579 0.58532309
0.58344497 0.34780385 0.42885270
0.24603365 0.50408672 0.73028064
0.55878705 0.65215892 0.35772728
0.34292475 0.10916210 0.65597666
0.20745538 0.24078845 0.49644668
0.64235840 0.26856406 0.31812244
0.68323414 0.37788142 0.53541440
0.09921939 0.48845970 0.74572773
0.31248735 0.55390477 0.85367130
0.43451040 0.71922865 0.31180956
0.67027720 0.68052776 0.26220291
0.59571982 0.70634147 0.49273210
0.34033680 0.66673676 0.59544395
position of ions in cartesian coordinates (Angst):
4.59800030 2.61115100 4.91279070
5.29632580 4.90392480 3.67141660
3.13898980 3.57058110 6.99108870
2.62842250 6.09091950 6.03796990
3.27123070 2.39215790 5.85323090
5.83444970 3.47803850 4.28852700
2.46033650 5.04086720 7.30280640
5.58787050 6.52158920 3.57727280
3.42924750 1.09162100 6.55976660
2.07455380 2.40788450 4.96446680
6.42358400 2.68564060 3.18122440
6.83234140 3.77881420 5.35414400
0.99219390 4.88459700 7.45727730
3.12487350 5.53904770 8.53671300
4.34510400 7.19228650 3.11809560
6.70277200 6.80527760 2.62202910
5.95719820 7.06341470 4.92732100
3.40336800 6.66736760 5.95443950
--------------------------------------------------------------------------------------------------------
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 1350
Maximum index for augmentation-charges 4059 (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) : 0.3663470E+03 (-0.1429613E+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 = 844.56185024
-Hartree energ DENC = -2639.24201107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81102720
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00172804
eigenvalues EBANDS = -271.51040099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.34701141 eV
energy without entropy = 366.34528337 energy(sigma->0) = 366.34643540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3659786E+03 (-0.3555782E+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 = 844.56185024
-Hartree energ DENC = -2639.24201107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81102720
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00404303
eigenvalues EBANDS = -637.49126610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.36846129 eV
energy without entropy = 0.36441826 energy(sigma->0) = 0.36711362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9604826E+02 (-0.9571756E+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 = 844.56185024
-Hartree energ DENC = -2639.24201107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81102720
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02244252
eigenvalues EBANDS = -733.55792906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67980217 eV
energy without entropy = -95.70224470 energy(sigma->0) = -95.68728302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4555177E+01 (-0.4544506E+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 = 844.56185024
-Hartree energ DENC = -2639.24201107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81102720
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02801946
eigenvalues EBANDS = -738.11868266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23497883 eV
energy without entropy = -100.26299829 energy(sigma->0) = -100.24431865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9028839E-01 (-0.9025523E-01)
number of electron 50.0000129 magnetization
augmentation part 2.6718151 magnetization
Broyden mixing:
rms(total) = 0.22207E+01 rms(broyden)= 0.22197E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2639.24201107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81102720
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02769386
eigenvalues EBANDS = -738.20864546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32526723 eV
energy without entropy = -100.35296109 energy(sigma->0) = -100.33449851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8653366E+01 (-0.3092995E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1091720 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.13035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2742.40142498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58772218
PAW double counting = 3103.04543286 -3041.46069983
entropy T*S EENTRO = 0.02391830
eigenvalues EBANDS = -631.66385156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67190159 eV
energy without entropy = -91.69581990 energy(sigma->0) = -91.67987436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8181719E+00 (-0.1828577E+00)
number of electron 50.0000104 magnetization
augmentation part 2.0212009 magnetization
Broyden mixing:
rms(total) = 0.48426E+00 rms(broyden)= 0.48419E+00
rms(prec ) = 0.59053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1451 1.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2768.63430573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68277575
PAW double counting = 4729.68375160 -4668.20952359
entropy T*S EENTRO = 0.02254772
eigenvalues EBANDS = -606.59597684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85372965 eV
energy without entropy = -90.87627737 energy(sigma->0) = -90.86124555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807540E+00 (-0.5547382E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0448104 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.22995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2005 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2783.38883995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91070347
PAW double counting = 5435.34370611 -5373.86934944
entropy T*S EENTRO = 0.02212114
eigenvalues EBANDS = -592.68831840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47297563 eV
energy without entropy = -90.49509677 energy(sigma->0) = -90.48034934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8551760E-01 (-0.1357308E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0482031 magnetization
Broyden mixing:
rms(total) = 0.42822E-01 rms(broyden)= 0.42799E-01
rms(prec ) = 0.84708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.3971 1.1064 1.1064 1.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2799.37106171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94821097
PAW double counting = 5746.24665870 -5684.82824217
entropy T*S EENTRO = 0.02189375
eigenvalues EBANDS = -577.60191901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38745803 eV
energy without entropy = -90.40935178 energy(sigma->0) = -90.39475595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4874401E-02 (-0.4859158E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0373996 magnetization
Broyden mixing:
rms(total) = 0.32925E-01 rms(broyden)= 0.32910E-01
rms(prec ) = 0.54805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.2480 2.2480 0.9245 1.1264 1.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2808.11564753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32305192
PAW double counting = 5785.48105540 -5724.07778234
entropy T*S EENTRO = 0.02159979
eigenvalues EBANDS = -569.21186231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38258363 eV
energy without entropy = -90.40418342 energy(sigma->0) = -90.38978356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3774249E-02 (-0.7954901E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0408179 magnetization
Broyden mixing:
rms(total) = 0.11609E-01 rms(broyden)= 0.11606E-01
rms(prec ) = 0.30990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
2.6562 2.0762 1.0708 1.0708 1.1904 1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2808.62932133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24622740
PAW double counting = 5727.77390640 -5666.33503433
entropy T*S EENTRO = 0.02156285
eigenvalues EBANDS = -568.66070030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38635788 eV
energy without entropy = -90.40792073 energy(sigma->0) = -90.39354550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2842720E-02 (-0.6130087E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0439992 magnetization
Broyden mixing:
rms(total) = 0.13026E-01 rms(broyden)= 0.13019E-01
rms(prec ) = 0.23564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
2.6452 2.6452 0.9763 1.1490 1.1490 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2811.14002341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32565165
PAW double counting = 5730.27502028 -5668.82615349
entropy T*S EENTRO = 0.02133239
eigenvalues EBANDS = -566.24202945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38920060 eV
energy without entropy = -90.41053299 energy(sigma->0) = -90.39631140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2772537E-02 (-0.1800595E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0421322 magnetization
Broyden mixing:
rms(total) = 0.82667E-02 rms(broyden)= 0.82647E-02
rms(prec ) = 0.15096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
3.3758 2.5085 2.0930 0.9317 1.0808 1.0808 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2812.20176160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32340127
PAW double counting = 5714.18641618 -5652.73448601
entropy T*S EENTRO = 0.02130583
eigenvalues EBANDS = -565.18385023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39197314 eV
energy without entropy = -90.41327897 energy(sigma->0) = -90.39907508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3127371E-02 (-0.1252508E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0409002 magnetization
Broyden mixing:
rms(total) = 0.67765E-02 rms(broyden)= 0.67745E-02
rms(prec ) = 0.99863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
4.2751 2.4526 2.4526 1.1655 1.1655 1.0641 0.8939 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2813.70469342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36641901
PAW double counting = 5726.26148922 -5664.80952981
entropy T*S EENTRO = 0.02120795
eigenvalues EBANDS = -563.72699490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39510051 eV
energy without entropy = -90.41630846 energy(sigma->0) = -90.40216983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1870199E-02 (-0.3330908E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0402253 magnetization
Broyden mixing:
rms(total) = 0.47382E-02 rms(broyden)= 0.47374E-02
rms(prec ) = 0.69192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
5.2902 2.6828 2.3672 1.5437 1.0503 1.0503 1.0941 1.0941 0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2814.17980638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37657391
PAW double counting = 5726.77180936 -5665.32180468
entropy T*S EENTRO = 0.02115236
eigenvalues EBANDS = -563.26189671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39697071 eV
energy without entropy = -90.41812306 energy(sigma->0) = -90.40402149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1434458E-02 (-0.8890997E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0424096 magnetization
Broyden mixing:
rms(total) = 0.38766E-02 rms(broyden)= 0.38718E-02
rms(prec ) = 0.52788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8414
5.8862 2.7908 2.5914 1.7581 1.0278 1.0278 1.1382 1.1382 1.0429 0.8957
0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2814.01361402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35591918
PAW double counting = 5719.77560056 -5658.32115976
entropy T*S EENTRO = 0.02115961
eigenvalues EBANDS = -563.41331217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39840517 eV
energy without entropy = -90.41956477 energy(sigma->0) = -90.40545837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6202778E-03 (-0.1560797E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0419663 magnetization
Broyden mixing:
rms(total) = 0.21459E-02 rms(broyden)= 0.21455E-02
rms(prec ) = 0.27040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8035
6.0935 2.8498 2.2841 2.0979 1.0497 1.0497 1.1592 1.1592 1.0363 1.0363
0.9367 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2814.11593380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35900541
PAW double counting = 5722.80234598 -5661.34973461
entropy T*S EENTRO = 0.02118406
eigenvalues EBANDS = -563.31289392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39902544 eV
energy without entropy = -90.42020951 energy(sigma->0) = -90.40608680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2352951E-03 (-0.5817285E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0418114 magnetization
Broyden mixing:
rms(total) = 0.73482E-03 rms(broyden)= 0.73378E-03
rms(prec ) = 0.11577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
7.0579 3.5165 2.5629 2.2534 1.4590 1.0585 1.0585 1.1479 1.1479 1.0606
1.0606 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2814.07082783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35594019
PAW double counting = 5723.14024691 -5661.68738929
entropy T*S EENTRO = 0.02116115
eigenvalues EBANDS = -563.35539331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39926074 eV
energy without entropy = -90.42042189 energy(sigma->0) = -90.40631446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.2101292E-03 (-0.3061301E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0415629 magnetization
Broyden mixing:
rms(total) = 0.48506E-03 rms(broyden)= 0.48431E-03
rms(prec ) = 0.68099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
7.2438 3.9424 2.5898 2.2257 1.5764 1.0635 1.0635 1.0985 1.0985 1.1176
1.1176 0.9578 0.8912 0.8127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2814.09567395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35733021
PAW double counting = 5725.25073891 -5663.79830347
entropy T*S EENTRO = 0.02114861
eigenvalues EBANDS = -563.33171261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39947087 eV
energy without entropy = -90.42061948 energy(sigma->0) = -90.40652040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3600632E-04 (-0.2691696E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0415544 magnetization
Broyden mixing:
rms(total) = 0.41885E-03 rms(broyden)= 0.41881E-03
rms(prec ) = 0.55967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9739
7.4989 4.1924 2.5494 2.5494 1.9745 1.0687 1.0687 1.2028 1.2028 1.3198
1.1541 1.1541 0.8967 0.8967 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2814.08859252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35696253
PAW double counting = 5724.89149183 -5663.43893887
entropy T*S EENTRO = 0.02115981
eigenvalues EBANDS = -563.33859109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39950687 eV
energy without entropy = -90.42066668 energy(sigma->0) = -90.40656014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5653311E-04 (-0.1141382E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0415892 magnetization
Broyden mixing:
rms(total) = 0.30745E-03 rms(broyden)= 0.30722E-03
rms(prec ) = 0.39826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9687
7.7531 4.5127 2.7601 2.7601 2.0934 1.5689 1.0643 1.0643 1.0605 1.0605
1.1099 1.1099 0.9138 0.9138 0.9125 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2814.07250268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35653817
PAW double counting = 5723.94011896 -5662.48735241
entropy T*S EENTRO = 0.02117340
eigenvalues EBANDS = -563.35454028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39956341 eV
energy without entropy = -90.42073681 energy(sigma->0) = -90.40662121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4257532E-05 (-0.2510824E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0415892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.56185024
-Hartree energ DENC = -2814.07235004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35655461
PAW double counting = 5723.96225376 -5662.50945639
entropy T*S EENTRO = 0.02116239
eigenvalues EBANDS = -563.35473344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39956766 eV
energy without entropy = -90.42073006 energy(sigma->0) = -90.40662180
--------------------------------------------------------------------------------------------------------
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 -79.7271 2 -79.6876 3 -79.6116 4 -79.6456 5 -93.1199
6 -93.1199 7 -92.9568 8 -92.8366 9 -39.6831 10 -39.6352
11 -39.6448 12 -39.6544 13 -39.5514 14 -39.6224 15 -39.8082
16 -39.7781 17 -39.8212 18 -43.9972
E-fermi : -5.8121 XC(G=0): -2.6721 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2016 2.00000
2 -24.0099 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
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-16.772 20.581 0.041 0.019 -0.004 -0.052 -0.024 0.005
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-0.015 0.019 0.026 -10.269 0.069 -0.035 12.687 -0.092
0.003 -0.004 -0.047 0.069 -10.339 0.063 -0.092 12.781
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -20.44532 867.61248 -2.60738 8.46970 -166.93054 -603.22304
Hartree 728.96276 1311.07807 774.03865 -30.09717 -96.88956 -429.23541
E(xc) -204.18113 -203.51207 -204.33764 0.19569 -0.18371 -0.32679
Local -1287.22240 -2733.55671 -1363.68711 34.72980 255.50578 1018.17662
n-local 16.77365 16.65340 16.16542 0.25012 -0.30332 -0.27359
augment 7.17430 6.51490 8.05903 -0.78895 0.41023 0.54190
Kinetic 748.38635 724.68559 761.63914 -12.89753 8.51362 14.36256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0187374 -2.9912837 -3.1968292 -0.1383338 0.1225034 0.0222486
in kB -4.8365526 -4.7925669 -5.1218873 -0.2216352 0.1962722 0.0356462
external PRESSURE = -4.9170023 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.159E+03 0.514E+02 0.405E+02 -.172E+03 -.576E+02 -.130E+01 0.132E+02 0.617E+01 0.144E-03 -.197E-04 0.498E-03
-.117E+02 -.411E+02 0.125E+03 -.463E+01 0.367E+02 -.136E+03 0.163E+02 0.434E+01 0.105E+02 0.635E-03 0.237E-03 0.130E-03
0.167E+02 0.704E+02 -.163E+03 -.617E+01 -.755E+02 0.179E+03 -.105E+02 0.508E+01 -.165E+02 0.185E-03 -.650E-03 0.595E-03
0.105E+03 -.145E+03 0.524E+02 -.135E+03 0.142E+03 -.737E+02 0.301E+02 0.322E+01 0.214E+02 -.550E-03 0.660E-03 -.200E-03
0.940E+02 0.145E+03 -.146E+01 -.967E+02 -.148E+03 0.117E+01 0.279E+01 0.238E+01 0.272E+00 -.102E-02 0.888E-05 0.139E-02
-.155E+03 0.623E+02 0.313E+02 0.159E+03 -.630E+02 -.314E+02 -.398E+01 0.778E+00 0.630E-01 0.121E-02 0.209E-03 -.124E-03
0.866E+02 -.494E+02 -.140E+03 -.883E+02 0.511E+02 0.142E+03 0.169E+01 -.167E+01 -.243E+01 0.198E-03 -.849E-04 -.464E-03
-.488E+02 -.142E+03 0.460E+02 0.491E+02 0.145E+03 -.462E+02 -.257E+00 -.313E+01 0.194E+00 -.828E-05 0.570E-03 0.882E-04
0.325E+01 0.453E+02 -.222E+02 -.292E+01 -.480E+02 0.237E+02 -.338E+00 0.277E+01 -.151E+01 -.792E-04 -.937E-04 0.116E-03
0.440E+02 0.168E+02 0.265E+02 -.465E+02 -.168E+02 -.284E+02 0.252E+01 -.384E-01 0.189E+01 -.108E-03 -.455E-04 0.103E-03
-.296E+02 0.284E+02 0.354E+02 0.308E+02 -.302E+02 -.378E+02 -.127E+01 0.171E+01 0.241E+01 0.794E-04 -.633E-04 -.287E-04
-.441E+02 -.261E+00 -.269E+02 0.462E+02 0.848E+00 0.292E+02 -.211E+01 -.627E+00 -.224E+01 0.863E-04 -.111E-04 0.483E-04
0.488E+02 -.608E+00 -.180E+02 -.519E+02 0.258E+00 0.183E+02 0.317E+01 0.316E+00 -.326E+00 -.659E-04 -.164E-04 -.245E-05
-.928E+01 -.193E+02 -.449E+02 0.107E+02 0.204E+02 0.475E+02 -.141E+01 -.104E+01 -.264E+01 0.276E-04 0.360E-04 0.387E-04
0.234E+02 -.294E+02 0.219E+02 -.262E+02 0.308E+02 -.229E+02 0.265E+01 -.142E+01 0.987E+00 0.367E-04 0.655E-04 0.382E-04
-.309E+02 -.187E+02 0.275E+02 0.332E+02 0.193E+02 -.295E+02 -.230E+01 -.594E+00 0.198E+01 -.223E-04 0.710E-04 -.471E-05
-.204E+02 -.284E+02 -.250E+02 0.212E+02 0.295E+02 0.276E+02 -.786E+00 -.111E+01 -.270E+01 -.437E-04 0.638E-04 0.206E-04
-.607E+02 -.728E+02 0.516E+01 0.672E+02 0.778E+02 -.601E+01 -.653E+01 -.507E+01 0.923E+00 -.420E-03 -.204E-03 0.622E-04
-----------------------------------------------------------------------------------------------
-.285E+02 -.191E+02 -.184E+02 -.284E-13 0.426E-13 -.542E-13 0.285E+02 0.191E+02 0.184E+02 0.290E-03 0.733E-03 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59800 2.61115 4.91279 -0.021630 -0.024830 0.026667
5.29633 4.90392 3.67142 0.014381 -0.059250 0.006419
3.13899 3.57058 6.99109 0.021555 -0.034275 -0.053520
2.62842 6.09092 6.03797 -0.043963 0.080834 -0.020251
3.27123 2.39216 5.85323 0.028225 0.052644 -0.020183
5.83445 3.47804 4.28853 0.034983 0.076407 -0.048701
2.46034 5.04087 7.30281 -0.025030 0.007973 -0.021000
5.58787 6.52159 3.57727 0.069936 0.034929 0.000155
3.42925 1.09162 6.55977 -0.006657 0.038111 -0.016438
2.07455 2.40788 4.96447 -0.002383 -0.027935 0.022539
6.42358 2.68564 3.18122 0.008733 -0.046005 -0.003622
6.83234 3.77881 5.35414 0.006265 -0.039108 0.045010
0.99219 4.88460 7.45728 -0.004944 -0.033663 0.017963
3.12487 5.53905 8.53671 0.009467 0.051407 0.003816
4.34510 7.19229 3.11810 -0.070116 0.033664 -0.039084
6.70277 6.80528 2.62203 -0.042153 -0.014180 0.044217
5.95720 7.06341 4.92732 -0.018179 -0.032052 -0.022953
3.40337 6.66737 5.95444 0.041509 -0.064670 0.078967
-----------------------------------------------------------------------------------
total drift: 0.000176 -0.012999 -0.004367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3995676644 eV
energy without entropy= -90.4207300570 energy(sigma->0) = -90.40662180
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.220
2 1.235 2.972 0.005 4.212
3 1.238 2.970 0.005 4.212
4 1.243 2.949 0.010 4.202
5 0.670 0.955 0.307 1.932
6 0.670 0.960 0.311 1.940
7 0.675 0.961 0.299 1.935
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 157.853
User time (sec): 157.041
System time (sec): 0.812
Elapsed time (sec): 158.082
Maximum memory used (kb): 885144.
Average memory used (kb): N/A
Minor page faults: 171687
Major page faults: 0
Voluntary context switches: 3008