./iterations/neb0_image09_iter21_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 21:26:34
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 1.64
2 0.560 0.451 0.400- 6 1.64 8 1.64
3 0.328 0.357 0.675- 7 1.64 5 1.64
4 0.367 0.587 0.538- 7 1.66 8 1.67
5 0.336 0.217 0.588- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.604 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.295 0.517 0.670- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.507 0.599 0.448- 16 1.47 17 1.48 2 1.64 4 1.67
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 0.307 0.555- 6 1.49
13 0.147 0.533 0.662- 7 1.49
14 0.346 0.572 0.798- 7 1.49
15 0.322 0.884 0.412- 18 0.76
16 0.490 0.674 0.322- 8 1.47
17 0.609 0.665 0.533- 8 1.48
18 0.306 0.856 0.481- 15 0.76
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)
0.471825570 0.215098800 0.495103220
0.559555090 0.451044310 0.400295850
0.327692920 0.356656680 0.674887470
0.367371680 0.586738290 0.538293270
0.336101290 0.217390420 0.587848100
0.603518450 0.299030540 0.444166950
0.294807060 0.517048950 0.669728160
0.507300240 0.599407860 0.447531110
0.342688910 0.104834680 0.684972150
0.217784870 0.207049620 0.497105670
0.658537940 0.227214640 0.326067550
0.703262460 0.306564170 0.554993700
0.146791650 0.532881460 0.662418760
0.345807150 0.572283100 0.798477320
0.322373470 0.883739410 0.412495680
0.490288180 0.674222210 0.322233800
0.608516920 0.665029550 0.533388840
0.305862310 0.856283260 0.481050410
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)
0.47182557 0.21509880 0.49510322
0.55955509 0.45104431 0.40029585
0.32769292 0.35665668 0.67488747
0.36737168 0.58673829 0.53829327
0.33610129 0.21739042 0.58784810
0.60351845 0.29903054 0.44416695
0.29480706 0.51704895 0.66972816
0.50730024 0.59940786 0.44753111
0.34268891 0.10483468 0.68497215
0.21778487 0.20704962 0.49710567
0.65853794 0.22721464 0.32606755
0.70326246 0.30656417 0.55499370
0.14679165 0.53288146 0.66241876
0.34580715 0.57228310 0.79847732
0.32237347 0.88373941 0.41249568
0.49028818 0.67422221 0.32223380
0.60851692 0.66502955 0.53338884
0.30586231 0.85628326 0.48105041
position of ions in cartesian coordinates (Angst):
4.71825570 2.15098800 4.95103220
5.59555090 4.51044310 4.00295850
3.27692920 3.56656680 6.74887470
3.67371680 5.86738290 5.38293270
3.36101290 2.17390420 5.87848100
6.03518450 2.99030540 4.44166950
2.94807060 5.17048950 6.69728160
5.07300240 5.99407860 4.47531110
3.42688910 1.04834680 6.84972150
2.17784870 2.07049620 4.97105670
6.58537940 2.27214640 3.26067550
7.03262460 3.06564170 5.54993700
1.46791650 5.32881460 6.62418760
3.45807150 5.72283100 7.98477320
3.22373470 8.83739410 4.12495680
4.90288180 6.74222210 3.22233800
6.08516920 6.65029550 5.33388840
3.05862310 8.56283260 4.81050410
--------------------------------------------------------------------------------------------------------
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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3733609E+03 (-0.1427601E+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 = 1067.12574552
-Hartree energ DENC = -2859.90482705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00170074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01789049
eigenvalues EBANDS = -266.60438352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.36094417 eV
energy without entropy = 373.34305368 energy(sigma->0) = 373.35498067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3713965E+03 (-0.3589067E+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 = 1067.12574552
-Hartree energ DENC = -2859.90482705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00170074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00430072
eigenvalues EBANDS = -637.98729710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.96444082 eV
energy without entropy = 1.96014011 energy(sigma->0) = 1.96300725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9859482E+02 (-0.9826647E+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 = 1067.12574552
-Hartree energ DENC = -2859.90482705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00170074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01481087
eigenvalues EBANDS = -736.59263192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63038384 eV
energy without entropy = -96.64519471 energy(sigma->0) = -96.63532080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4524265E+01 (-0.4514093E+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 = 1067.12574552
-Hartree energ DENC = -2859.90482705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00170074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01909858
eigenvalues EBANDS = -741.12118494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15464915 eV
energy without entropy = -101.17374773 energy(sigma->0) = -101.16101534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8976853E-01 (-0.8972089E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6980339 magnetization
Broyden mixing:
rms(total) = 0.22597E+01 rms(broyden)= 0.22588E+01
rms(prec ) = 0.27641E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -2859.90482705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00170074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01877900
eigenvalues EBANDS = -741.21063389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24441768 eV
energy without entropy = -101.26319668 energy(sigma->0) = -101.25067735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8639340E+01 (-0.3086250E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1292123 magnetization
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
1.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -2961.69814003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82457799
PAW double counting = 3141.56400562 -3079.94715226
entropy T*S EENTRO = 0.01814260
eigenvalues EBANDS = -636.12740795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60507732 eV
energy without entropy = -92.62321992 energy(sigma->0) = -92.61112485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8658004E+00 (-0.1696342E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0437004 magnetization
Broyden mixing:
rms(total) = 0.47858E+00 rms(broyden)= 0.47851E+00
rms(prec ) = 0.58292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.1113 1.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -2987.72577970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.98200254
PAW double counting = 4833.42186326 -4771.92626299
entropy T*S EENTRO = 0.01589324
eigenvalues EBANDS = -611.26789003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73927697 eV
energy without entropy = -91.75517021 energy(sigma->0) = -91.74457472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3751306E+00 (-0.5496836E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0625330 magnetization
Broyden mixing:
rms(total) = 0.16380E+00 rms(broyden)= 0.16379E+00
rms(prec ) = 0.22318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.1881 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3003.42266317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28562886
PAW double counting = 5591.11494063 -5529.62934270
entropy T*S EENTRO = 0.01456654
eigenvalues EBANDS = -596.48817330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36414642 eV
energy without entropy = -91.37871296 energy(sigma->0) = -91.36900193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8283999E-01 (-0.1298825E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0643301 magnetization
Broyden mixing:
rms(total) = 0.42637E-01 rms(broyden)= 0.42616E-01
rms(prec ) = 0.86019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
2.4176 1.0924 1.0924 1.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3019.27220605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28837913
PAW double counting = 5882.59303143 -5821.16170594
entropy T*S EENTRO = 0.01457599
eigenvalues EBANDS = -581.50427772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28130643 eV
energy without entropy = -91.29588242 energy(sigma->0) = -91.28616509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9049937E-02 (-0.4076178E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0545387 magnetization
Broyden mixing:
rms(total) = 0.29120E-01 rms(broyden)= 0.29109E-01
rms(prec ) = 0.53132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
2.4993 2.4993 0.9564 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3028.79295423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66196041
PAW double counting = 5894.17489677 -5832.75693186
entropy T*S EENTRO = 0.01492707
eigenvalues EBANDS = -572.33505137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27225649 eV
energy without entropy = -91.28718357 energy(sigma->0) = -91.27723218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4634892E-02 (-0.1210523E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0615977 magnetization
Broyden mixing:
rms(total) = 0.15086E-01 rms(broyden)= 0.15078E-01
rms(prec ) = 0.30265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6275
2.7164 2.1227 1.6685 0.9507 1.1533 1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3030.53702762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58469240
PAW double counting = 5811.53416936 -5750.06945201
entropy T*S EENTRO = 0.01485734
eigenvalues EBANDS = -570.56502757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27689138 eV
energy without entropy = -91.29174872 energy(sigma->0) = -91.28184383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2781543E-02 (-0.2349456E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0609501 magnetization
Broyden mixing:
rms(total) = 0.97492E-02 rms(broyden)= 0.97486E-02
rms(prec ) = 0.19006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
3.5696 2.4687 2.1004 1.1496 1.1496 0.9451 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3033.31393792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68280360
PAW double counting = 5832.28959768 -5770.82502607
entropy T*S EENTRO = 0.01484665
eigenvalues EBANDS = -567.88885359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27967293 eV
energy without entropy = -91.29451958 energy(sigma->0) = -91.28462181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3848985E-02 (-0.1646962E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0589412 magnetization
Broyden mixing:
rms(total) = 0.48850E-02 rms(broyden)= 0.48817E-02
rms(prec ) = 0.95124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
3.7743 2.4163 2.2093 0.9416 1.1851 1.1851 1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3035.14978257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70577414
PAW double counting = 5833.10904421 -5771.64291574
entropy T*S EENTRO = 0.01487302
eigenvalues EBANDS = -566.08141168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28352191 eV
energy without entropy = -91.29839493 energy(sigma->0) = -91.28847958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3293257E-02 (-0.7990022E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0598796 magnetization
Broyden mixing:
rms(total) = 0.38372E-02 rms(broyden)= 0.38353E-02
rms(prec ) = 0.63816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8863
5.3368 2.6616 2.2777 1.4938 0.9355 1.0460 1.0460 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3035.52459523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69931714
PAW double counting = 5833.22685538 -5771.75999090
entropy T*S EENTRO = 0.01486485
eigenvalues EBANDS = -565.70416313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28681517 eV
energy without entropy = -91.30168001 energy(sigma->0) = -91.29177012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1433526E-02 (-0.2733523E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0589599 magnetization
Broyden mixing:
rms(total) = 0.30431E-02 rms(broyden)= 0.30421E-02
rms(prec ) = 0.46006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
5.7227 2.6762 2.3488 1.7154 1.1012 1.1012 0.9414 0.9414 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3035.83986758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70657850
PAW double counting = 5837.50545391 -5776.04157010
entropy T*S EENTRO = 0.01487548
eigenvalues EBANDS = -565.39461563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28824869 eV
energy without entropy = -91.30312418 energy(sigma->0) = -91.29320719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.9343278E-03 (-0.1935931E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0586669 magnetization
Broyden mixing:
rms(total) = 0.19844E-02 rms(broyden)= 0.19830E-02
rms(prec ) = 0.30897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
6.8196 3.0906 2.4815 1.9124 1.1756 1.1756 1.1574 1.0732 0.9386 0.9535
0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3035.88050033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70474304
PAW double counting = 5836.42329297 -5774.95916456
entropy T*S EENTRO = 0.01487451
eigenvalues EBANDS = -565.35332537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28918302 eV
energy without entropy = -91.30405753 energy(sigma->0) = -91.29414119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.8742019E-03 (-0.1472569E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0593437 magnetization
Broyden mixing:
rms(total) = 0.15295E-02 rms(broyden)= 0.15288E-02
rms(prec ) = 0.20193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
6.9272 3.2559 2.4585 2.1694 1.4387 1.1316 1.1316 0.8978 0.9606 0.9606
0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3035.75089750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69595579
PAW double counting = 5834.15446691 -5772.68883765
entropy T*S EENTRO = 0.01485896
eigenvalues EBANDS = -565.47650046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29005722 eV
energy without entropy = -91.30491619 energy(sigma->0) = -91.29501021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2211015E-03 (-0.2160216E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0594225 magnetization
Broyden mixing:
rms(total) = 0.10918E-02 rms(broyden)= 0.10916E-02
rms(prec ) = 0.14026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0794
7.4759 4.1645 2.7083 2.4920 1.6825 1.2108 1.2108 1.1471 1.1471 0.9403
0.9403 0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3035.73591337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69451663
PAW double counting = 5832.77859749 -5771.31271577
entropy T*S EENTRO = 0.01486204
eigenvalues EBANDS = -565.49052207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29027832 eV
energy without entropy = -91.30514037 energy(sigma->0) = -91.29523234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1840444E-03 (-0.5297603E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0590640 magnetization
Broyden mixing:
rms(total) = 0.78300E-03 rms(broyden)= 0.78203E-03
rms(prec ) = 0.10116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9815
7.5005 4.3138 2.6459 2.4476 1.8509 0.9781 0.9781 1.1592 1.1592 1.1007
1.1007 0.9592 0.9344 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3035.75063877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69606424
PAW double counting = 5833.95949028 -5772.49402848
entropy T*S EENTRO = 0.01486820
eigenvalues EBANDS = -565.47711455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29046237 eV
energy without entropy = -91.30533056 energy(sigma->0) = -91.29541843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6122560E-05 (-0.4053370E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0590640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.12574552
-Hartree energ DENC = -3035.74684844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69608296
PAW double counting = 5833.98800205 -5772.52242734
entropy T*S EENTRO = 0.01486539
eigenvalues EBANDS = -565.48103983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29046849 eV
energy without entropy = -91.30533388 energy(sigma->0) = -91.29542362
--------------------------------------------------------------------------------------------------------
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 -79.6405 2 -79.7283 3 -79.6964 4 -79.7092 5 -93.1245
6 -93.1317 7 -93.1650 8 -93.2154 9 -39.6538 10 -39.6305
11 -39.6861 12 -39.6240 13 -39.6744 14 -39.6426 15 -40.3765
16 -39.8633 17 -39.6832 18 -40.3868
E-fermi : -5.7148 XC(G=0): -2.5937 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2808 2.00000
2 -23.8001 2.00000
3 -23.7026 2.00000
4 -23.1990 2.00000
5 -14.2653 2.00000
6 -13.0662 2.00000
7 -12.9872 2.00000
8 -11.0194 2.00000
9 -10.3114 2.00000
10 -9.6389 2.00000
11 -9.3715 2.00000
12 -9.1867 2.00000
13 -9.1435 2.00000
14 -9.0181 2.00000
15 -8.7392 2.00000
16 -8.4875 2.00000
17 -8.1471 2.00000
18 -7.6604 2.00000
19 -7.5617 2.00000
20 -7.1397 2.00000
21 -6.9381 2.00000
22 -6.8098 2.00000
23 -6.2177 2.00217
24 -6.1581 2.00747
25 -5.8761 1.98325
26 0.1969 0.00000
27 0.3488 0.00000
28 0.4996 0.00000
29 0.5874 0.00000
30 0.7275 0.00000
31 1.2953 0.00000
32 1.4389 0.00000
33 1.5091 0.00000
34 1.5154 0.00000
35 1.7776 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2813 2.00000
2 -23.8006 2.00000
3 -23.7031 2.00000
4 -23.1995 2.00000
5 -14.2655 2.00000
6 -13.0664 2.00000
7 -12.9877 2.00000
8 -11.0199 2.00000
9 -10.3097 2.00000
10 -9.6412 2.00000
11 -9.3712 2.00000
12 -9.1879 2.00000
13 -9.1441 2.00000
14 -9.0185 2.00000
15 -8.7391 2.00000
16 -8.4880 2.00000
17 -8.1477 2.00000
18 -7.6611 2.00000
19 -7.5628 2.00000
20 -7.1411 2.00000
21 -6.9392 2.00000
22 -6.8108 2.00000
23 -6.2152 2.00230
24 -6.1566 2.00769
25 -5.8842 2.00218
26 0.2972 0.00000
27 0.3396 0.00000
28 0.5608 0.00000
29 0.6688 0.00000
30 0.7237 0.00000
31 0.9160 0.00000
32 1.4511 0.00000
33 1.4957 0.00000
34 1.6465 0.00000
35 1.7389 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2812 2.00000
2 -23.8006 2.00000
3 -23.7032 2.00000
4 -23.1994 2.00000
5 -14.2650 2.00000
6 -13.0669 2.00000
7 -12.9889 2.00000
8 -11.0184 2.00000
9 -10.2907 2.00000
10 -9.6163 2.00000
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band No. band energies occupation
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band No. band energies occupation
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4 -23.1994 2.00000
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band No. band energies occupation
1 -24.2812 2.00000
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band No. band energies occupation
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band No. band energies occupation
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4 -23.1991 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
13.673 -16.752 -0.041 -0.020 0.002 0.051 0.026 -0.002
-16.752 20.555 0.052 0.026 -0.002 -0.066 -0.033 0.003
-0.041 0.052 -10.237 0.013 -0.036 12.643 -0.018 0.049
-0.020 0.026 0.013 -10.246 0.066 -0.018 12.656 -0.088
0.002 -0.002 -0.036 0.066 -10.332 0.049 -0.088 12.771
0.051 -0.066 12.643 -0.018 0.049 -15.534 0.024 -0.065
0.026 -0.033 -0.018 12.656 -0.088 0.024 -15.551 0.119
-0.002 0.003 0.049 -0.088 12.771 -0.065 0.119 -15.706
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.143 0.068 -0.006 0.058 0.028 -0.003
0.575 0.140 0.132 0.066 -0.006 0.026 0.013 -0.001
0.143 0.132 2.264 -0.029 0.072 0.277 -0.019 0.050
0.068 0.066 -0.029 2.302 -0.128 -0.019 0.294 -0.090
-0.006 -0.006 0.072 -0.128 2.457 0.050 -0.090 0.409
0.058 0.026 0.277 -0.019 0.050 0.038 -0.005 0.014
0.028 0.013 -0.019 0.294 -0.090 -0.005 0.044 -0.025
-0.003 -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 71.14060 1245.98139 -249.99837 -81.38069 -64.84839 -731.92293
Hartree 784.85996 1693.17340 557.70667 -58.22932 -42.96337 -474.41370
E(xc) -204.46254 -203.90764 -204.56832 -0.05335 -0.10880 -0.65163
Local -1436.83669 -3498.81882 -892.97398 138.02970 103.86699 1182.18489
n-local 14.43538 14.30545 15.23744 0.10851 0.38848 0.48192
augment 7.68478 7.00892 7.85047 0.05844 0.04889 0.80220
Kinetic 751.57515 732.75309 754.76011 0.94383 3.74383 24.94867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0703083 -1.9711648 -4.4529264 -0.5228880 0.1276235 1.4294257
in kB -6.5213556 -3.1581556 -7.1343778 -0.8377592 0.2044754 2.2901934
external PRESSURE = -5.6046297 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.188E+03 0.568E+02 0.348E+02 -.204E+03 -.651E+02 -.684E+00 0.166E+02 0.834E+01 -.251E-03 -.194E-02 -.126E-02
-.116E+03 -.396E+02 0.166E+03 0.117E+03 0.404E+02 -.184E+03 -.141E+01 -.852E+00 0.184E+02 -.297E-03 -.332E-03 -.458E-03
0.710E+02 0.529E+02 -.187E+03 -.662E+02 -.575E+02 0.206E+03 -.475E+01 0.433E+01 -.184E+02 0.437E-03 -.477E-04 -.316E-04
0.935E+02 -.159E+03 0.216E+02 -.105E+03 0.169E+03 -.299E+02 0.120E+02 -.107E+02 0.808E+01 0.929E-04 0.776E-04 0.345E-03
0.112E+03 0.142E+03 -.274E+02 -.114E+03 -.144E+03 0.275E+02 0.236E+01 0.210E+01 -.191E+00 0.237E-02 -.933E-03 -.190E-02
-.170E+03 0.773E+02 0.416E+02 0.173E+03 -.786E+02 -.411E+02 -.311E+01 0.111E+01 -.348E+00 -.230E-02 -.164E-02 0.698E-03
0.110E+03 -.938E+02 -.125E+03 -.112E+03 0.942E+02 0.128E+03 0.216E+01 -.246E+00 -.324E+01 -.322E-03 0.551E-03 0.680E-03
-.725E+02 -.151E+03 0.579E+02 0.762E+02 0.154E+03 -.589E+02 -.396E+01 -.327E+01 0.151E+01 0.471E-03 0.221E-03 -.250E-03
0.733E+01 0.399E+02 -.333E+02 -.719E+01 -.423E+02 0.353E+02 -.148E+00 0.241E+01 -.209E+01 0.638E-04 -.214E-03 -.728E-04
0.456E+02 0.174E+02 0.244E+02 -.480E+02 -.176E+02 -.263E+02 0.247E+01 0.226E+00 0.191E+01 0.857E-04 -.904E-04 -.869E-04
-.297E+02 0.261E+02 0.387E+02 0.308E+02 -.276E+02 -.413E+02 -.118E+01 0.156E+01 0.253E+01 -.567E-04 -.204E-03 -.126E-03
-.458E+02 0.706E+01 -.279E+02 0.479E+02 -.689E+01 0.302E+02 -.209E+01 -.146E+00 -.232E+01 -.338E-04 -.326E-04 0.154E-03
0.511E+02 -.133E+02 -.984E+01 -.542E+02 0.137E+02 0.954E+01 0.315E+01 -.300E+00 0.111E+00 -.166E-03 0.433E-04 0.169E-03
-.414E+01 -.238E+02 -.486E+02 0.528E+01 0.251E+02 0.512E+02 -.106E+01 -.113E+01 -.276E+01 0.922E-05 0.168E-03 0.143E-03
0.515E+01 -.119E+02 0.285E+02 -.412E+01 0.137E+02 -.329E+02 -.107E+01 -.179E+01 0.451E+01 0.204E-03 0.137E-03 -.423E-04
-.214E+01 -.318E+02 0.433E+02 0.148E+01 0.336E+02 -.463E+02 0.307E+00 -.167E+01 0.285E+01 0.597E-04 0.188E-03 -.156E-03
-.395E+02 -.323E+02 -.195E+02 0.419E+02 0.338E+02 0.214E+02 -.218E+01 -.143E+01 -.185E+01 0.169E-04 0.967E-04 0.800E-04
0.159E+02 -.294E+01 -.126E+02 -.169E+02 0.120E+01 0.169E+02 0.110E+01 0.182E+01 -.450E+01 0.143E-03 0.652E-04 0.198E-03
-----------------------------------------------------------------------------------------------
-.196E+01 -.872E+01 -.125E+02 -.711E-13 0.662E-13 0.462E-13 0.195E+01 0.870E+01 0.125E+02 0.523E-03 -.388E-02 -.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71826 2.15099 4.95103 -0.034098 -0.062012 0.040807
5.59555 4.51044 4.00296 0.061975 -0.033746 -0.003933
3.27693 3.56657 6.74887 0.073469 -0.248626 -0.038191
3.67372 5.86738 5.38293 0.266786 0.021675 -0.219473
3.36101 2.17390 5.87848 0.018606 -0.059723 -0.032755
6.03518 2.99031 4.44167 -0.043936 -0.127704 0.066550
2.94807 5.17049 6.69728 0.051132 0.096029 -0.035461
5.07300 5.99408 4.47531 -0.330963 -0.300470 0.581649
3.42689 1.04835 6.84972 -0.009285 0.029010 -0.049566
2.17785 2.07050 4.97106 0.059510 -0.003478 0.063604
6.58538 2.27215 3.26068 -0.030482 0.104311 0.011092
7.03262 3.06564 5.54994 -0.013647 0.018031 -0.026494
1.46792 5.32881 6.62419 0.074196 0.150897 -0.189223
3.45807 5.72283 7.98477 0.079152 0.125155 -0.149610
3.22373 8.83739 4.12496 -0.047412 -0.019523 0.166556
4.90288 6.74222 3.22234 -0.350926 0.185450 -0.120562
6.08517 6.65030 5.33389 0.146669 0.037848 0.111665
3.05862 8.56283 4.81050 0.029255 0.086877 -0.176655
-----------------------------------------------------------------------------------
total drift: -0.009714 -0.023425 0.008092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2904684911 eV
energy without entropy= -91.3053338793 energy(sigma->0) = -91.29542362
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.218
4 1.234 2.959 0.005 4.198
5 0.672 0.954 0.305 1.930
6 0.671 0.956 0.306 1.933
7 0.671 0.951 0.303 1.926
8 0.672 0.949 0.296 1.917
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 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.154 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
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): 151.392
User time (sec): 150.652
System time (sec): 0.740
Elapsed time (sec): 151.564
Maximum memory used (kb): 887016.
Average memory used (kb): N/A
Minor page faults: 156821
Major page faults: 0
Voluntary context switches: 2183