iterations/neb0_image09_iter20_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 2024.09.29 21:23:44
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 0.472 0.215 0.495- 6 1.64 5 1.65
2 0.560 0.451 0.400- 8 1.64 6 1.64
3 0.328 0.356 0.675- 5 1.64 7 1.64
4 0.367 0.587 0.539- 7 1.65 8 1.68
5 0.336 0.217 0.588- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.604 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.295 0.517 0.670- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.507 0.599 0.447- 16 1.47 17 1.48 2 1.64 4 1.68
9 0.343 0.105 0.685- 5 1.49
10 0.218 0.207 0.497- 5 1.49
11 0.659 0.227 0.326- 6 1.49
12 0.703 0.306 0.555- 6 1.49
13 0.146 0.533 0.663- 7 1.49
14 0.346 0.572 0.799- 7 1.49
15 0.322 0.885 0.412-
16 0.491 0.674 0.322- 8 1.47
17 0.608 0.665 0.533- 8 1.48
18 0.306 0.856 0.482-
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)
0.471968420 0.215189220 0.495117830
0.559850870 0.451150380 0.400056110
0.327584080 0.356404300 0.674940820
0.366986260 0.586959790 0.538721830
0.336019470 0.217451560 0.588047240
0.603612780 0.298912670 0.444146910
0.294682980 0.517173290 0.669763790
0.507415220 0.599309920 0.446939660
0.342773240 0.104908040 0.685142520
0.217770920 0.206917410 0.497189660
0.658522250 0.226971110 0.326060060
0.703336130 0.306397860 0.555049030
0.146343390 0.532604510 0.662568380
0.345784150 0.572167720 0.798883180
0.322447820 0.884536250 0.411742100
0.491111030 0.674228860 0.321933950
0.608329500 0.664936160 0.533065910
0.305547650 0.856298910 0.481689010
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)
0.47196842 0.21518922 0.49511783
0.55985087 0.45115038 0.40005611
0.32758408 0.35640430 0.67494082
0.36698626 0.58695979 0.53872183
0.33601947 0.21745156 0.58804724
0.60361278 0.29891267 0.44414691
0.29468298 0.51717329 0.66976379
0.50741522 0.59930992 0.44693966
0.34277324 0.10490804 0.68514252
0.21777092 0.20691741 0.49718966
0.65852225 0.22697111 0.32606006
0.70333613 0.30639786 0.55504903
0.14634339 0.53260451 0.66256838
0.34578415 0.57216772 0.79888318
0.32244782 0.88453625 0.41174210
0.49111103 0.67422886 0.32193395
0.60832950 0.66493616 0.53306591
0.30554765 0.85629891 0.48168901
position of ions in cartesian coordinates (Angst):
4.71968420 2.15189220 4.95117830
5.59850870 4.51150380 4.00056110
3.27584080 3.56404300 6.74940820
3.66986260 5.86959790 5.38721830
3.36019470 2.17451560 5.88047240
6.03612780 2.98912670 4.44146910
2.94682980 5.17173290 6.69763790
5.07415220 5.99309920 4.46939660
3.42773240 1.04908040 6.85142520
2.17770920 2.06917410 4.97189660
6.58522250 2.26971110 3.26060060
7.03336130 3.06397860 5.55049030
1.46343390 5.32604510 6.62568380
3.45784150 5.72167720 7.98883180
3.22447820 8.84536250 4.11742100
4.91111030 6.74228860 3.21933950
6.08329500 6.64936160 5.33065910
3.05547650 8.56298910 4.81689010
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3729768E+03 (-0.1427254E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -2856.95528977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97140007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771906
eigenvalues EBANDS = -266.30314616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.97679505 eV
energy without entropy = 372.95907599 energy(sigma->0) = 372.97088870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3710664E+03 (-0.3585206E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -2856.95528977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97140007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00418901
eigenvalues EBANDS = -637.35598127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.91042989 eV
energy without entropy = 1.90624088 energy(sigma->0) = 1.90903356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9854125E+02 (-0.9821391E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -2856.95528977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97140007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01482788
eigenvalues EBANDS = -735.90786754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63081751 eV
energy without entropy = -96.64564539 energy(sigma->0) = -96.63576013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4464535E+01 (-0.4454362E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -2856.95528977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97140007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01915726
eigenvalues EBANDS = -740.37673169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09535228 eV
energy without entropy = -101.11450954 energy(sigma->0) = -101.10173803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8895414E-01 (-0.8890748E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6964650 magnetization
Broyden mixing:
rms(total) = 0.22550E+01 rms(broyden)= 0.22541E+01
rms(prec ) = 0.27590E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -2856.95528977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97140007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01883159
eigenvalues EBANDS = -740.46536016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18430642 eV
energy without entropy = -101.20313801 energy(sigma->0) = -101.19058362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8611325E+01 (-0.3087675E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1273594 magnetization
Broyden mixing:
rms(total) = 0.11829E+01 rms(broyden)= 0.11825E+01
rms(prec ) = 0.13150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
1.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -2958.62266725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78152531
PAW double counting = 3137.83322618 -3076.21299484
entropy T*S EENTRO = 0.01845977
eigenvalues EBANDS = -635.52697573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57298151 eV
energy without entropy = -92.59144128 energy(sigma->0) = -92.57913476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8540989E+00 (-0.1683279E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0417549 magnetization
Broyden mixing:
rms(total) = 0.47853E+00 rms(broyden)= 0.47847E+00
rms(prec ) = 0.58278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.1137 1.4313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -2984.48064107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92193368
PAW double counting = 4820.27738868 -4758.77596319
entropy T*S EENTRO = 0.01614280
eigenvalues EBANDS = -610.83418854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71888259 eV
energy without entropy = -91.73502539 energy(sigma->0) = -91.72426352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3735326E+00 (-0.5533722E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0613931 magnetization
Broyden mixing:
rms(total) = 0.16360E+00 rms(broyden)= 0.16359E+00
rms(prec ) = 0.22313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.1848 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3000.07999569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21807054
PAW double counting = 5575.57486766 -5514.08153638
entropy T*S EENTRO = 0.01472268
eigenvalues EBANDS = -596.14792383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34534997 eV
energy without entropy = -91.36007265 energy(sigma->0) = -91.35025753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8307944E-01 (-0.1289818E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0624556 magnetization
Broyden mixing:
rms(total) = 0.42571E-01 rms(broyden)= 0.42549E-01
rms(prec ) = 0.85923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.4139 1.0892 1.0892 1.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3015.97758311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22271615
PAW double counting = 5864.18827550 -5802.75107492
entropy T*S EENTRO = 0.01473629
eigenvalues EBANDS = -581.11578550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26227052 eV
energy without entropy = -91.27700682 energy(sigma->0) = -91.26718262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9171574E-02 (-0.3832499E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0532600 magnetization
Broyden mixing:
rms(total) = 0.28508E-01 rms(broyden)= 0.28497E-01
rms(prec ) = 0.52944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.4971 2.4971 0.9573 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3025.26290630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58831946
PAW double counting = 5877.60278001 -5816.17732008
entropy T*S EENTRO = 0.01510627
eigenvalues EBANDS = -572.17552337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25309895 eV
energy without entropy = -91.26820522 energy(sigma->0) = -91.25813437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4627638E-02 (-0.1109070E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0598444 magnetization
Broyden mixing:
rms(total) = 0.14890E-01 rms(broyden)= 0.14883E-01
rms(prec ) = 0.30192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6196
2.7051 2.0937 1.6620 0.9554 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3027.23826967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52137704
PAW double counting = 5795.59770950 -5734.12728945
entropy T*S EENTRO = 0.01505474
eigenvalues EBANDS = -570.18275380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25772659 eV
energy without entropy = -91.27278133 energy(sigma->0) = -91.26274483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2853078E-02 (-0.2317145E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0588287 magnetization
Broyden mixing:
rms(total) = 0.89401E-02 rms(broyden)= 0.89394E-02
rms(prec ) = 0.18619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7553
3.5062 2.4598 2.0808 1.1432 1.1432 0.9436 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3029.98980289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62032379
PAW double counting = 5817.85833611 -5756.38834229
entropy T*S EENTRO = 0.01502986
eigenvalues EBANDS = -567.53256932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26057967 eV
energy without entropy = -91.27560953 energy(sigma->0) = -91.26558962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3767783E-02 (-0.1433007E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0575956 magnetization
Broyden mixing:
rms(total) = 0.52070E-02 rms(broyden)= 0.52046E-02
rms(prec ) = 0.99523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
3.6718 2.3134 2.3134 0.9381 1.1644 1.1644 1.1991 1.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3031.71423858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63593214
PAW double counting = 5814.97458260 -5753.50067569
entropy T*S EENTRO = 0.01504386
eigenvalues EBANDS = -565.83143682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26434745 eV
energy without entropy = -91.27939131 energy(sigma->0) = -91.26936207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3238705E-02 (-0.8611317E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0581771 magnetization
Broyden mixing:
rms(total) = 0.42654E-02 rms(broyden)= 0.42636E-02
rms(prec ) = 0.69064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8445
5.1255 2.6401 2.2360 1.3517 0.9432 1.0990 1.0990 1.0530 1.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3032.18434001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63427993
PAW double counting = 5816.28983644 -5754.81626191
entropy T*S EENTRO = 0.01505221
eigenvalues EBANDS = -565.36259788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26758615 eV
energy without entropy = -91.28263836 energy(sigma->0) = -91.27260356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1400195E-02 (-0.2807023E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0573232 magnetization
Broyden mixing:
rms(total) = 0.32655E-02 rms(broyden)= 0.32646E-02
rms(prec ) = 0.49157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8330
5.6607 2.6835 2.3259 1.6958 1.1013 1.1013 0.9459 0.9459 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3032.47523046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63974901
PAW double counting = 5820.22718229 -5758.75603976
entropy T*S EENTRO = 0.01505954
eigenvalues EBANDS = -565.07615203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26898635 eV
energy without entropy = -91.28404589 energy(sigma->0) = -91.27400620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.1012870E-02 (-0.2209020E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0569672 magnetization
Broyden mixing:
rms(total) = 0.21183E-02 rms(broyden)= 0.21167E-02
rms(prec ) = 0.32636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
6.7560 3.0085 2.5062 1.9048 1.1736 1.1736 1.0901 1.0901 0.9284 0.9514
0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3032.55152716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63918317
PAW double counting = 5819.54760787 -5758.07668852
entropy T*S EENTRO = 0.01505567
eigenvalues EBANDS = -565.00007531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26999922 eV
energy without entropy = -91.28505489 energy(sigma->0) = -91.27501778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9349231E-03 (-0.1683666E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0577572 magnetization
Broyden mixing:
rms(total) = 0.14733E-02 rms(broyden)= 0.14724E-02
rms(prec ) = 0.19753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
6.9445 3.2474 2.4401 2.1725 1.3874 1.1356 1.1356 0.9799 0.9799 0.8917
0.9104 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3032.41559122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62984487
PAW double counting = 5817.27912825 -5755.80647257
entropy T*S EENTRO = 0.01503735
eigenvalues EBANDS = -565.12932588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27093414 eV
energy without entropy = -91.28597150 energy(sigma->0) = -91.27594659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2445239E-03 (-0.2022070E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0577713 magnetization
Broyden mixing:
rms(total) = 0.99982E-03 rms(broyden)= 0.99971E-03
rms(prec ) = 0.12989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0765
7.5394 4.1605 2.7895 2.4190 1.6989 1.1970 1.1970 1.1118 1.1118 0.9221
0.9376 0.9550 0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3032.40746750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62867277
PAW double counting = 5816.01261992 -5754.53994473
entropy T*S EENTRO = 0.01504324
eigenvalues EBANDS = -565.13654742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27117867 eV
energy without entropy = -91.28622191 energy(sigma->0) = -91.27619308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1921885E-03 (-0.4687680E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0574339 magnetization
Broyden mixing:
rms(total) = 0.61440E-03 rms(broyden)= 0.61352E-03
rms(prec ) = 0.80394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
7.5328 4.3076 2.7030 2.4031 1.8287 0.9699 0.9699 1.1514 1.1514 1.0725
1.0725 0.9566 0.9131 0.6187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3032.41888973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62998626
PAW double counting = 5817.18812119 -5755.71584169
entropy T*S EENTRO = 0.01505079
eigenvalues EBANDS = -565.12624272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27137085 eV
energy without entropy = -91.28642164 energy(sigma->0) = -91.27638778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7760219E-05 (-0.3118550E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0574339 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.52129386
-Hartree energ DENC = -3032.41053972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62974522
PAW double counting = 5817.18506672 -5755.71264016
entropy T*S EENTRO = 0.01504671
eigenvalues EBANDS = -565.13450243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27137861 eV
energy without entropy = -91.28642532 energy(sigma->0) = -91.27639418
--------------------------------------------------------------------------------------------------------
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 -79.6323 2 -79.7441 3 -79.6882 4 -79.7003 5 -93.1164
6 -93.1366 7 -93.1624 8 -93.2375 9 -39.6478 10 -39.6241
11 -39.6885 12 -39.6241 13 -39.6561 14 -39.6243 15 -40.2832
16 -39.9060 17 -39.6840 18 -40.2941
E-fermi : -5.7113 XC(G=0): -2.5954 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2727 2.00000
2 -23.8034 2.00000
3 -23.6848 2.00000
4 -23.1922 2.00000
5 -14.2607 2.00000
6 -13.0700 2.00000
7 -12.9755 2.00000
8 -11.0159 2.00000
9 -10.3084 2.00000
10 -9.6286 2.00000
11 -9.3566 2.00000
12 -9.1777 2.00000
13 -9.1246 2.00000
14 -8.9811 2.00000
15 -8.7259 2.00000
16 -8.4906 2.00000
17 -8.1446 2.00000
18 -7.6505 2.00000
19 -7.5625 2.00000
20 -7.1383 2.00000
21 -6.9417 2.00000
22 -6.8078 2.00000
23 -6.2175 2.00201
24 -6.1489 2.00832
25 -5.8722 1.98235
26 0.1963 0.00000
27 0.3333 0.00000
28 0.5000 0.00000
29 0.5820 0.00000
30 0.7291 0.00000
31 1.2912 0.00000
32 1.4316 0.00000
33 1.4946 0.00000
34 1.5129 0.00000
35 1.7766 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2731 2.00000
2 -23.8039 2.00000
3 -23.6853 2.00000
4 -23.1928 2.00000
5 -14.2610 2.00000
6 -13.0702 2.00000
7 -12.9760 2.00000
8 -11.0164 2.00000
9 -10.3067 2.00000
10 -9.6308 2.00000
11 -9.3563 2.00000
12 -9.1789 2.00000
13 -9.1252 2.00000
14 -8.9816 2.00000
15 -8.7258 2.00000
16 -8.4911 2.00000
17 -8.1452 2.00000
18 -7.6512 2.00000
19 -7.5636 2.00000
20 -7.1397 2.00000
21 -6.9427 2.00000
22 -6.8088 2.00000
23 -6.2150 2.00213
24 -6.1473 2.00857
25 -5.8804 2.00162
26 0.2833 0.00000
27 0.3399 0.00000
28 0.5536 0.00000
29 0.6687 0.00000
30 0.7285 0.00000
31 0.9139 0.00000
32 1.4415 0.00000
33 1.4774 0.00000
34 1.6393 0.00000
35 1.7378 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2731 2.00000
2 -23.8038 2.00000
3 -23.6854 2.00000
4 -23.1927 2.00000
5 -14.2604 2.00000
6 -13.0706 2.00000
7 -12.9772 2.00000
8 -11.0149 2.00000
9 -10.2888 2.00000
10 -9.6082 2.00000
11 -9.4290 2.00000
12 -9.2417 2.00000
13 -9.1347 2.00000
14 -8.9204 2.00000
15 -8.6505 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2731 2.00000
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band No. band energies occupation
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band No. band energies occupation
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3 -23.6849 2.00000
4 -23.1924 2.00000
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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
13.671 -16.751 -0.041 -0.020 0.001 0.051 0.025 -0.001
-16.751 20.553 0.052 0.025 -0.001 -0.066 -0.032 0.002
-0.041 0.052 -10.235 0.013 -0.036 12.641 -0.018 0.049
-0.020 0.025 0.013 -10.244 0.066 -0.018 12.653 -0.088
0.001 -0.001 -0.036 0.066 -10.331 0.049 -0.088 12.769
0.051 -0.066 12.641 -0.018 0.049 -15.532 0.024 -0.065
0.025 -0.032 -0.018 12.653 -0.088 0.024 -15.548 0.119
-0.001 0.002 0.049 -0.088 12.769 -0.065 0.119 -15.703
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.144 0.067 -0.004 0.058 0.027 -0.002
0.574 0.140 0.133 0.065 -0.004 0.026 0.013 -0.001
0.144 0.133 2.264 -0.029 0.072 0.277 -0.019 0.050
0.067 0.065 -0.029 2.301 -0.127 -0.019 0.294 -0.090
-0.004 -0.004 0.072 -0.127 2.456 0.050 -0.090 0.409
0.058 0.026 0.277 -0.019 0.050 0.038 -0.006 0.014
0.027 0.013 -0.019 0.294 -0.090 -0.006 0.044 -0.025
-0.002 -0.001 0.050 -0.090 0.409 0.014 -0.025 0.076
------------------------ 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 69.15200 1244.08227 -249.71513 -81.23785 -65.19535 -731.28463
Hartree 784.22763 1690.84811 557.32481 -58.03862 -43.15980 -474.26959
E(xc) -204.37700 -203.83233 -204.49395 -0.05551 -0.11052 -0.65557
Local -1434.26252 -3494.45657 -893.08213 137.62744 104.50040 1181.52190
n-local 14.32915 14.43735 15.45850 0.14398 0.36081 0.50417
augment 7.69159 6.99756 7.83842 0.06112 0.04883 0.80116
Kinetic 751.26347 732.35927 754.31101 0.98769 3.83667 25.04449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4426071 -2.0312911 -4.8254046 -0.5117548 0.2810380 1.6619386
in kB -7.1178444 -3.2544886 -7.7311538 -0.8199219 0.4502728 2.6627203
external PRESSURE = -6.0344956 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.187E+03 0.566E+02 0.342E+02 -.204E+03 -.647E+02 -.553E+00 0.167E+02 0.824E+01 -.254E-03 -.168E-02 -.117E-02
-.116E+03 -.393E+02 0.166E+03 0.117E+03 0.399E+02 -.184E+03 -.163E+01 -.700E+00 0.184E+02 -.361E-03 -.484E-03 -.688E-03
0.710E+02 0.521E+02 -.187E+03 -.662E+02 -.564E+02 0.206E+03 -.469E+01 0.413E+01 -.184E+02 0.487E-03 -.208E-03 -.209E-04
0.922E+02 -.159E+03 0.222E+02 -.103E+03 0.170E+03 -.307E+02 0.117E+02 -.109E+02 0.813E+01 -.421E-03 0.402E-03 0.117E-03
0.111E+03 0.142E+03 -.267E+02 -.114E+03 -.144E+03 0.270E+02 0.248E+01 0.195E+01 -.379E+00 0.179E-02 -.724E-03 -.141E-02
-.170E+03 0.768E+02 0.416E+02 0.173E+03 -.782E+02 -.411E+02 -.307E+01 0.127E+01 -.401E+00 -.184E-02 -.109E-02 0.450E-03
0.110E+03 -.929E+02 -.126E+03 -.112E+03 0.933E+02 0.129E+03 0.207E+01 -.445E+00 -.304E+01 -.333E-04 0.706E-03 0.932E-04
-.703E+02 -.151E+03 0.576E+02 0.742E+02 0.154E+03 -.586E+02 -.442E+01 -.328E+01 0.178E+01 -.122E-03 0.807E-05 0.111E-04
0.727E+01 0.399E+02 -.333E+02 -.713E+01 -.423E+02 0.353E+02 -.152E+00 0.241E+01 -.209E+01 0.394E-04 -.209E-03 -.425E-04
0.456E+02 0.174E+02 0.244E+02 -.480E+02 -.177E+02 -.263E+02 0.247E+01 0.230E+00 0.191E+01 0.547E-04 -.714E-04 -.690E-04
-.296E+02 0.262E+02 0.387E+02 0.308E+02 -.276E+02 -.412E+02 -.118E+01 0.157E+01 0.253E+01 -.321E-04 -.175E-03 -.149E-03
-.458E+02 0.705E+01 -.279E+02 0.479E+02 -.689E+01 0.302E+02 -.209E+01 -.143E+00 -.232E+01 -.128E-04 -.596E-05 0.157E-03
0.511E+02 -.132E+02 -.984E+01 -.541E+02 0.136E+02 0.955E+01 0.314E+01 -.289E+00 0.109E+00 -.145E-03 0.526E-04 0.123E-03
-.416E+01 -.237E+02 -.485E+02 0.528E+01 0.249E+02 0.511E+02 -.106E+01 -.112E+01 -.275E+01 0.280E-04 0.178E-03 0.120E-03
0.517E+01 -.117E+02 0.282E+02 -.431E+01 0.132E+02 -.319E+02 -.103E+01 -.173E+01 0.431E+01 0.194E-03 0.106E-03 -.271E-04
-.226E+01 -.318E+02 0.432E+02 0.159E+01 0.337E+02 -.462E+02 0.286E+00 -.168E+01 0.286E+01 0.175E-04 0.173E-03 -.156E-03
-.394E+02 -.323E+02 -.195E+02 0.418E+02 0.338E+02 0.215E+02 -.218E+01 -.144E+01 -.186E+01 -.897E-05 0.935E-04 0.112E-03
0.158E+02 -.300E+01 -.123E+02 -.167E+02 0.151E+01 0.160E+02 0.106E+01 0.176E+01 -.430E+01 0.143E-03 0.201E-04 0.206E-03
-----------------------------------------------------------------------------------------------
-.120E+01 -.827E+01 -.126E+02 -.107E-13 -.109E-12 -.355E-14 0.119E+01 0.825E+01 0.126E+02 -.474E-03 -.291E-02 -.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71968 2.15189 4.95118 -0.109515 -0.069481 0.078482
5.59851 4.51150 4.00056 0.061901 -0.112735 -0.003788
3.27584 3.56404 6.74941 0.053859 -0.093873 -0.001633
3.66986 5.86960 5.38722 0.459922 0.056780 -0.418465
3.36019 2.17452 5.88047 0.072646 -0.119481 -0.107170
6.03613 2.98913 4.44147 -0.039101 -0.096194 0.060140
2.94683 5.17173 6.69764 0.011496 0.001384 0.055500
5.07415 5.99310 4.46940 -0.448632 -0.290352 0.774228
3.42773 1.04908 6.85143 -0.008054 0.021743 -0.051477
2.17771 2.06917 4.97190 0.064111 -0.004817 0.063925
6.58522 2.26971 3.26060 -0.028361 0.110756 0.011268
7.03336 3.06398 5.55049 -0.015820 0.024952 -0.036069
1.46343 5.32605 6.62568 0.118777 0.148518 -0.182602
3.45784 5.72168 7.98883 0.059451 0.107824 -0.185669
3.22448 8.84536 4.11742 -0.158105 -0.204038 0.623623
4.91111 6.74229 3.21934 -0.384135 0.204889 -0.163409
6.08329 6.64936 5.33066 0.149151 0.043661 0.117357
3.05548 8.56299 4.81689 0.140409 0.270462 -0.634242
-----------------------------------------------------------------------------------
total drift: -0.004461 -0.024298 0.006843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2713786149 eV
energy without entropy= -91.2864253204 energy(sigma->0) = -91.27639418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.236 2.975 0.005 4.216
3 1.237 2.975 0.005 4.217
4 1.234 2.957 0.004 4.195
5 0.672 0.954 0.305 1.930
6 0.671 0.955 0.306 1.932
7 0.671 0.950 0.303 1.924
8 0.672 0.947 0.294 1.913
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.154 0.001 0.000 0.155
17 0.153 0.001 0.000 0.154
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.15 15.70 1.23 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 151.683
User time (sec): 150.971
System time (sec): 0.712
Elapsed time (sec): 151.798
Maximum memory used (kb): 889256.
Average memory used (kb): N/A
Minor page faults: 151794
Major page faults: 0
Voluntary context switches: 2413