iterations/neb0_image03_iter250_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 08:10:30
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 0.456 0.268 0.488- 6 1.64 5 1.64
2 0.536 0.494 0.369- 6 1.64 8 1.65
3 0.303 0.354 0.696- 5 1.64 7 1.64
4 0.308 0.620 0.633- 18 0.97 7 1.65
5 0.324 0.240 0.580- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.350 0.430- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.254 0.505 0.738- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.565 0.657 0.363- 16 1.50 17 1.50 15 1.50 2 1.65
9 0.341 0.110 0.649- 5 1.48
10 0.206 0.239 0.489- 5 1.49
11 0.644 0.269 0.319- 6 1.49
12 0.683 0.375 0.540- 6 1.50
13 0.105 0.505 0.743- 7 1.49
14 0.317 0.539 0.868- 7 1.48
15 0.434 0.723 0.333- 8 1.50
16 0.664 0.687 0.254- 8 1.50
17 0.622 0.707 0.492- 8 1.50
18 0.263 0.631 0.548- 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)
0.456348920 0.267571600 0.488481790
0.536161290 0.493852010 0.368560720
0.303473370 0.353940300 0.696066290
0.308261270 0.620312790 0.632796360
0.323758910 0.239824580 0.580177720
0.584832220 0.349830370 0.429615030
0.253997500 0.505048380 0.737894660
0.565061000 0.656636650 0.362714190
0.341355190 0.110072310 0.649111270
0.205913630 0.239079470 0.489029420
0.644030510 0.269327180 0.318927700
0.682885050 0.375070630 0.540119810
0.105079990 0.505239690 0.743366270
0.316985770 0.538969250 0.867724410
0.433530290 0.722608390 0.332655060
0.663596800 0.686865340 0.254404960
0.621903880 0.707006460 0.491890400
0.262910570 0.631262670 0.547521560
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)
0.45634892 0.26757160 0.48848179
0.53616129 0.49385201 0.36856072
0.30347337 0.35394030 0.69606629
0.30826127 0.62031279 0.63279636
0.32375891 0.23982458 0.58017772
0.58483222 0.34983037 0.42961503
0.25399750 0.50504838 0.73789466
0.56506100 0.65663665 0.36271419
0.34135519 0.11007231 0.64911127
0.20591363 0.23907947 0.48902942
0.64403051 0.26932718 0.31892770
0.68288505 0.37507063 0.54011981
0.10507999 0.50523969 0.74336627
0.31698577 0.53896925 0.86772441
0.43353029 0.72260839 0.33265506
0.66359680 0.68686534 0.25440496
0.62190388 0.70700646 0.49189040
0.26291057 0.63126267 0.54752156
position of ions in cartesian coordinates (Angst):
4.56348920 2.67571600 4.88481790
5.36161290 4.93852010 3.68560720
3.03473370 3.53940300 6.96066290
3.08261270 6.20312790 6.32796360
3.23758910 2.39824580 5.80177720
5.84832220 3.49830370 4.29615030
2.53997500 5.05048380 7.37894660
5.65061000 6.56636650 3.62714190
3.41355190 1.10072310 6.49111270
2.05913630 2.39079470 4.89029420
6.44030510 2.69327180 3.18927700
6.82885050 3.75070630 5.40119810
1.05079990 5.05239690 7.43366270
3.16985770 5.38969250 8.67724410
4.33530290 7.22608390 3.32655060
6.63596800 6.86865340 2.54404960
6.21903880 7.07006460 4.91890400
2.62910570 6.31262670 5.47521560
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4065 (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 : 632
total energy-change (2. order) : 0.3632408E+03 (-0.1432337E+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 = 844.68860260
-Hartree energ DENC = -2639.33214959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77876013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01107957
eigenvalues EBANDS = -274.63027271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.24083800 eV
energy without entropy = 363.22975843 energy(sigma->0) = 363.23714481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623113E+03 (-0.3520379E+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 = 844.68860260
-Hartree energ DENC = -2639.33214959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77876013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00272860
eigenvalues EBANDS = -636.93326114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.92949861 eV
energy without entropy = 0.92677001 energy(sigma->0) = 0.92858907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9697448E+02 (-0.9666579E+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 = 844.68860260
-Hartree energ DENC = -2639.33214959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77876013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02313052
eigenvalues EBANDS = -733.92814460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04498294 eV
energy without entropy = -96.06811346 energy(sigma->0) = -96.05269312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4251914E+01 (-0.4241607E+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 = 844.68860260
-Hartree energ DENC = -2639.33214959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77876013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02757374
eigenvalues EBANDS = -738.18450140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29689652 eV
energy without entropy = -100.32447026 energy(sigma->0) = -100.30608777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8250905E-01 (-0.8248176E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6760351 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22242E+01
rms(prec ) = 0.27373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2639.33214959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77876013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02730036
eigenvalues EBANDS = -738.26673707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37940557 eV
energy without entropy = -100.40670593 energy(sigma->0) = -100.38850569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8662631E+01 (-0.3132771E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1116358 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.13048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2742.92919359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55383415
PAW double counting = 3108.11874064 -3046.53826131
entropy T*S EENTRO = 0.02587481
eigenvalues EBANDS = -631.27152306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71677456 eV
energy without entropy = -91.74264937 energy(sigma->0) = -91.72539950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8367130E+00 (-0.1789973E+00)
number of electron 49.9999970 magnetization
augmentation part 2.0260584 magnetization
Broyden mixing:
rms(total) = 0.48394E+00 rms(broyden)= 0.48387E+00
rms(prec ) = 0.59165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1310 1.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2769.24405635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64623501
PAW double counting = 4731.80797300 -4670.33610583
entropy T*S EENTRO = 0.02520155
eigenvalues EBANDS = -606.10306273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88006155 eV
energy without entropy = -90.90526310 energy(sigma->0) = -90.88846206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3907234E+00 (-0.5519563E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0474085 magnetization
Broyden mixing:
rms(total) = 0.16950E+00 rms(broyden)= 0.16948E+00
rms(prec ) = 0.23217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1971 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2784.61540771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90377065
PAW double counting = 5449.58857100 -5388.12211232
entropy T*S EENTRO = 0.02463685
eigenvalues EBANDS = -591.59255043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48933816 eV
energy without entropy = -90.51397501 energy(sigma->0) = -90.49755044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9161833E-01 (-0.1323022E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0512440 magnetization
Broyden mixing:
rms(total) = 0.43389E-01 rms(broyden)= 0.43368E-01
rms(prec ) = 0.88146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.3858 1.1077 1.1077 1.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2800.71124860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93565832
PAW double counting = 5755.72387472 -5694.31048321
entropy T*S EENTRO = 0.02435211
eigenvalues EBANDS = -576.38362695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39771983 eV
energy without entropy = -90.42207194 energy(sigma->0) = -90.40583720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6443173E-02 (-0.4643409E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0408974 magnetization
Broyden mixing:
rms(total) = 0.33064E-01 rms(broyden)= 0.33049E-01
rms(prec ) = 0.57805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.1979 2.1979 0.9182 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2809.14336989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29534672
PAW double counting = 5791.56307752 -5730.16425423
entropy T*S EENTRO = 0.02406247
eigenvalues EBANDS = -568.28989305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39127666 eV
energy without entropy = -90.41533913 energy(sigma->0) = -90.39929748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4603172E-02 (-0.8323498E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0449702 magnetization
Broyden mixing:
rms(total) = 0.11965E-01 rms(broyden)= 0.11956E-01
rms(prec ) = 0.33103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
2.6451 2.1525 1.0475 1.0475 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2810.21273669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23731462
PAW double counting = 5735.21524934 -5673.78022296
entropy T*S EENTRO = 0.02409137
eigenvalues EBANDS = -567.20332931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39587983 eV
energy without entropy = -90.41997120 energy(sigma->0) = -90.40391028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2783790E-02 (-0.4360605E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0457596 magnetization
Broyden mixing:
rms(total) = 0.11064E-01 rms(broyden)= 0.11061E-01
rms(prec ) = 0.22950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
2.7806 2.7806 1.2082 1.2082 0.9796 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2813.03579016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33283893
PAW double counting = 5741.70123681 -5680.26019819
entropy T*S EENTRO = 0.02396840
eigenvalues EBANDS = -564.48447321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39866362 eV
energy without entropy = -90.42263202 energy(sigma->0) = -90.40665309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.4493686E-02 (-0.1640750E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0460211 magnetization
Broyden mixing:
rms(total) = 0.87258E-02 rms(broyden)= 0.87238E-02
rms(prec ) = 0.14560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6797
3.5204 2.3359 2.3359 0.9363 1.1063 1.1063 1.0483 1.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2814.33668026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32293935
PAW double counting = 5721.01116301 -5659.55988353
entropy T*S EENTRO = 0.02379865
eigenvalues EBANDS = -563.18824832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40315730 eV
energy without entropy = -90.42695595 energy(sigma->0) = -90.41109019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3027754E-02 (-0.1071595E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0441445 magnetization
Broyden mixing:
rms(total) = 0.48036E-02 rms(broyden)= 0.48018E-02
rms(prec ) = 0.80651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
4.8568 2.6557 2.3152 1.2701 0.9192 1.1378 1.1378 1.0501 1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.64776629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37080206
PAW double counting = 5738.95726323 -5677.50898653
entropy T*S EENTRO = 0.02378660
eigenvalues EBANDS = -561.92503793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40618506 eV
energy without entropy = -90.42997166 energy(sigma->0) = -90.41411393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2306723E-02 (-0.3760313E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0440640 magnetization
Broyden mixing:
rms(total) = 0.23642E-02 rms(broyden)= 0.23630E-02
rms(prec ) = 0.42356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
5.7871 2.7649 2.2917 1.8154 1.0567 1.0567 1.1131 1.1131 0.9408 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.93591213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36502793
PAW double counting = 5732.96922663 -5671.52070304
entropy T*S EENTRO = 0.02377168
eigenvalues EBANDS = -561.63365664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40849178 eV
energy without entropy = -90.43226346 energy(sigma->0) = -90.41641567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1341997E-02 (-0.2192264E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0448999 magnetization
Broyden mixing:
rms(total) = 0.21224E-02 rms(broyden)= 0.21213E-02
rms(prec ) = 0.31358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
5.9254 2.8110 2.4682 1.7635 1.0607 1.0607 1.1476 1.1476 1.1109 0.9625
0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.87079648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35485120
PAW double counting = 5730.89377901 -5669.44373339
entropy T*S EENTRO = 0.02376948
eigenvalues EBANDS = -561.69145739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40983378 eV
energy without entropy = -90.43360326 energy(sigma->0) = -90.41775694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5842009E-03 (-0.9112636E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0446796 magnetization
Broyden mixing:
rms(total) = 0.10216E-02 rms(broyden)= 0.10209E-02
rms(prec ) = 0.15375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
6.2580 3.2016 2.6039 2.1109 1.6962 1.0736 1.0736 1.1077 1.1077 0.9201
0.8251 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.91634040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35619081
PAW double counting = 5733.55411157 -5672.10502023
entropy T*S EENTRO = 0.02377011
eigenvalues EBANDS = -561.64688364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41041798 eV
energy without entropy = -90.43418809 energy(sigma->0) = -90.41834135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.2569901E-03 (-0.4237436E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0445604 magnetization
Broyden mixing:
rms(total) = 0.11357E-02 rms(broyden)= 0.11352E-02
rms(prec ) = 0.14969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
7.0273 3.7755 2.5893 2.1886 1.5400 1.0954 1.0954 0.9432 0.9432 1.0283
1.0283 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.88810957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35394408
PAW double counting = 5733.78756154 -5672.33855994
entropy T*S EENTRO = 0.02375313
eigenvalues EBANDS = -561.67301801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41067497 eV
energy without entropy = -90.43442810 energy(sigma->0) = -90.41859268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6548761E-04 (-0.1006292E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0445611 magnetization
Broyden mixing:
rms(total) = 0.56986E-03 rms(broyden)= 0.56965E-03
rms(prec ) = 0.79097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
7.1181 3.9267 2.5546 2.2591 1.5381 1.1070 1.1070 1.0313 1.0313 1.1348
1.1348 1.0130 0.9212 0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.88215510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35332932
PAW double counting = 5733.24927536 -5671.80017661
entropy T*S EENTRO = 0.02374228
eigenvalues EBANDS = -561.67850950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41074046 eV
energy without entropy = -90.43448273 energy(sigma->0) = -90.41865455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.6652058E-04 (-0.2057477E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0446520 magnetization
Broyden mixing:
rms(total) = 0.52599E-03 rms(broyden)= 0.52517E-03
rms(prec ) = 0.69489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
7.5501 4.4543 2.7553 2.5000 1.8495 1.1725 1.1725 1.0713 1.0713 1.1229
1.1229 1.2301 0.9429 0.9429 0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.87138521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35279226
PAW double counting = 5732.76781652 -5671.31857281
entropy T*S EENTRO = 0.02374532
eigenvalues EBANDS = -561.68895686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41080698 eV
energy without entropy = -90.43455230 energy(sigma->0) = -90.41872208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4389345E-04 (-0.8107402E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0445884 magnetization
Broyden mixing:
rms(total) = 0.22077E-03 rms(broyden)= 0.22054E-03
rms(prec ) = 0.26941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
7.6503 4.6155 2.7448 2.4708 1.9997 1.6137 1.1137 1.1137 1.0607 1.0607
1.1087 1.1087 0.9615 0.9615 0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.87120635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35318637
PAW double counting = 5733.35082198 -5671.90187864
entropy T*S EENTRO = 0.02375071
eigenvalues EBANDS = -561.68927875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41085087 eV
energy without entropy = -90.43460158 energy(sigma->0) = -90.41876777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9843130E-05 (-0.2936230E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0445884 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.68860260
-Hartree energ DENC = -2815.87120104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35314814
PAW double counting = 5733.08477728 -5671.63576823
entropy T*S EENTRO = 0.02375040
eigenvalues EBANDS = -561.68932106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41086071 eV
energy without entropy = -90.43461111 energy(sigma->0) = -90.41877751
--------------------------------------------------------------------------------------------------------
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 -79.7152 2 -79.6169 3 -79.6105 4 -79.6506 5 -93.0935
6 -93.0979 7 -92.9359 8 -92.7494 9 -39.6600 10 -39.6553
11 -39.6043 12 -39.5916 13 -39.5396 14 -39.5831 15 -39.7061
16 -39.6363 17 -39.6173 18 -43.9804
E-fermi : -5.7774 XC(G=0): -2.6730 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2091 2.00000
2 -23.9952 2.00000
3 -23.6217 2.00000
4 -23.3246 2.00000
5 -14.1227 2.00000
6 -13.3520 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.027 -0.016 0.002 0.034 0.020 -0.002
-16.771 20.579 0.034 0.021 -0.002 -0.043 -0.026 0.003
-0.027 0.034 -10.250 0.026 -0.048 12.662 -0.034 0.065
-0.016 0.021 0.026 -10.264 0.068 -0.034 12.680 -0.091
0.002 -0.002 -0.048 0.068 -10.341 0.065 -0.091 12.783
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0.020 -0.026 -0.034 12.680 -0.091 0.046 -15.584 0.122
-0.002 0.003 0.065 -0.091 12.783 -0.087 0.122 -15.723
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.094 0.055 -0.007 0.038 0.022 -0.003
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0.094 0.087 2.279 -0.051 0.100 0.281 -0.034 0.067
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-0.003 -0.001 0.067 -0.094 0.404 0.019 -0.026 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -81.91226 868.64841 57.95036 54.77064 -120.53803 -596.43215
Hartree 687.62082 1332.67659 795.56956 22.29202 -61.71147 -444.39055
E(xc) -204.28481 -203.59065 -204.12342 0.09375 -0.15900 -0.20786
Local -1193.99340 -2763.12599 -1429.02400 -73.73547 174.08047 1036.68683
n-local 16.06443 16.04435 16.94112 0.02667 -0.29474 0.32477
augment 7.87915 7.05573 6.91249 -0.11701 0.39857 -0.14001
Kinetic 757.59427 732.10045 744.87877 -3.43345 7.85756 3.98885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4987426 -2.6580620 -3.3620773 -0.1028496 -0.3666332 -0.1701161
in kB -5.6056060 -4.2586867 -5.3866441 -0.1647833 -0.5874114 -0.2725562
external PRESSURE = -5.0836456 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.151E+03 0.560E+02 0.341E+02 -.162E+03 -.627E+02 -.634E+00 0.110E+02 0.658E+01 0.180E-03 -.389E-03 -.259E-03
-.174E+02 -.436E+02 0.126E+03 0.214E+01 0.403E+02 -.138E+03 0.153E+02 0.337E+01 0.111E+02 -.121E-03 -.435E-04 0.295E-06
0.456E+02 0.806E+02 -.149E+03 -.397E+02 -.874E+02 0.164E+03 -.582E+01 0.681E+01 -.150E+02 -.339E-03 -.396E-03 0.343E-03
-.135E+01 -.180E+03 -.203E+02 0.309E+02 0.198E+03 0.354E+02 -.295E+02 -.184E+02 -.153E+02 -.295E-04 0.628E-03 0.637E-04
0.940E+02 0.145E+03 0.485E+01 -.965E+02 -.148E+03 -.506E+01 0.241E+01 0.283E+01 0.238E+00 -.360E-03 0.144E-03 0.568E-03
-.156E+03 0.676E+02 0.292E+02 0.160E+03 -.681E+02 -.292E+02 -.365E+01 0.481E+00 0.841E-01 0.610E-04 0.345E-03 -.268E-03
0.952E+02 -.460E+02 -.137E+03 -.971E+02 0.477E+02 0.139E+03 0.190E+01 -.172E+01 -.188E+01 -.583E-04 -.602E-03 0.552E-04
-.478E+02 -.141E+03 0.431E+02 0.488E+02 0.145E+03 -.431E+02 -.113E+01 -.319E+01 0.325E-01 -.144E-03 -.296E-03 0.279E-06
0.286E+01 0.457E+02 -.213E+02 -.246E+01 -.487E+02 0.228E+02 -.390E+00 0.284E+01 -.152E+01 -.821E-04 -.106E-03 0.299E-04
0.436E+02 0.163E+02 0.274E+02 -.461E+02 -.164E+02 -.294E+02 0.248E+01 0.304E-01 0.193E+01 -.975E-04 -.425E-04 0.587E-05
-.294E+02 0.287E+02 0.349E+02 0.306E+02 -.303E+02 -.371E+02 -.125E+01 0.170E+01 0.236E+01 0.547E-04 -.846E-04 -.271E-05
-.435E+02 0.144E+01 -.278E+02 0.455E+02 -.980E+00 0.300E+02 -.202E+01 -.523E+00 -.229E+01 0.675E-04 -.214E-04 -.458E-05
0.490E+02 -.537E+01 -.146E+02 -.522E+02 0.537E+01 0.147E+02 0.313E+01 -.482E-02 -.132E+00 -.731E-04 -.167E-04 0.250E-04
-.823E+01 -.141E+02 -.469E+02 0.960E+01 0.149E+02 0.498E+02 -.138E+01 -.747E+00 -.283E+01 -.211E-04 0.284E-04 0.652E-04
0.245E+02 -.297E+02 0.188E+02 -.269E+02 0.310E+02 -.194E+02 0.265E+01 -.134E+01 0.626E+00 -.431E-04 0.818E-04 0.159E-04
-.282E+02 -.191E+02 0.300E+02 0.301E+02 0.197E+02 -.323E+02 -.204E+01 -.630E+00 0.223E+01 0.179E-04 0.638E-04 -.329E-04
-.243E+02 -.270E+02 -.239E+02 0.254E+02 0.280E+02 0.265E+02 -.116E+01 -.104E+01 -.266E+01 -.317E-04 0.618E-04 -.189E-05
0.523E+02 -.309E+02 0.794E+02 -.559E+02 0.321E+02 -.866E+02 0.368E+01 -.113E+01 0.729E+01 -.115E-03 0.909E-04 -.181E-03
-----------------------------------------------------------------------------------------------
0.174E+02 -.408E+00 0.919E+01 -.711E-14 0.128E-12 -.853E-13 -.174E+02 0.401E+00 -.918E+01 -.113E-02 -.552E-03 0.423E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56349 2.67572 4.88482 0.062419 -0.019848 -0.029805
5.36161 4.93852 3.68561 0.048404 0.143566 -0.033998
3.03473 3.53940 6.96066 0.041636 -0.058175 -0.040922
3.08261 6.20313 6.32796 0.019112 0.108686 -0.189120
3.23759 2.39825 5.80178 -0.020091 0.065136 0.032020
5.84832 3.49830 4.29615 0.106880 0.011761 0.058070
2.53997 5.05048 7.37895 -0.030040 -0.004265 0.058815
5.65061 6.56637 3.62714 -0.101148 0.004313 0.041324
3.41355 1.10072 6.49111 0.010280 -0.099706 0.027977
2.05914 2.39079 4.89029 -0.034371 0.000271 -0.009715
6.44031 2.69327 3.18928 -0.042417 0.015786 0.094374
6.82885 3.75071 5.40120 -0.061280 -0.064549 -0.079436
1.05080 5.05240 7.43366 -0.022780 -0.002475 0.003270
3.16986 5.38969 8.67724 -0.013442 -0.012584 0.006778
4.33530 7.22608 3.32655 0.181000 -0.016140 0.050801
6.63597 6.86865 2.54405 -0.074053 -0.014150 -0.021526
6.21904 7.07006 4.91890 -0.094736 -0.056364 -0.065999
2.62911 6.31263 5.47522 0.024628 -0.001264 0.097094
-----------------------------------------------------------------------------------
total drift: -0.007267 -0.007471 0.003946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4108607142 eV
energy without entropy= -90.4346111119 energy(sigma->0) = -90.41877751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.236 2.977 0.005 4.217
4 1.245 2.946 0.010 4.201
5 0.670 0.960 0.313 1.943
6 0.669 0.957 0.311 1.936
7 0.675 0.963 0.302 1.941
8 0.686 0.970 0.199 1.855
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.099
User time (sec): 158.255
System time (sec): 0.844
Elapsed time (sec): 159.444
Maximum memory used (kb): 893740.
Average memory used (kb): N/A
Minor page faults: 171399
Major page faults: 0
Voluntary context switches: 3573