iterations/neb0_image09_iter206_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:06:20
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 0.216 0.494- 6 1.64 5 1.64
2 0.569 0.452 0.402- 6 1.64 8 1.64
3 0.323 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.301 0.556- 6 1.49
13 0.154 0.542 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.318 0.909 0.429- 18 0.75
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.285 0.857 0.471- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472073030 0.215793840 0.493887860
0.569240440 0.451887550 0.402225680
0.322972510 0.349262030 0.676916430
0.375251580 0.578315130 0.543249490
0.333318300 0.215093700 0.581829080
0.605875390 0.297363920 0.444719600
0.299613670 0.512054620 0.673183990
0.511141540 0.597250020 0.452591880
0.335034150 0.096757770 0.671390730
0.218352180 0.212270450 0.487007920
0.659365120 0.229016580 0.324354090
0.704983810 0.300760130 0.556034810
0.154490000 0.541874120 0.659338770
0.356761140 0.568236460 0.798543280
0.317773000 0.908865900 0.428581050
0.474089970 0.674532810 0.331515180
0.615001360 0.666333900 0.534443820
0.284748910 0.856849010 0.471244010
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)
0.47207303 0.21579384 0.49388786
0.56924044 0.45188755 0.40222568
0.32297251 0.34926203 0.67691643
0.37525158 0.57831513 0.54324949
0.33331830 0.21509370 0.58182908
0.60587539 0.29736392 0.44471960
0.29961367 0.51205462 0.67318399
0.51114154 0.59725002 0.45259188
0.33503415 0.09675777 0.67139073
0.21835218 0.21227045 0.48700792
0.65936512 0.22901658 0.32435409
0.70498381 0.30076013 0.55603481
0.15449000 0.54187412 0.65933877
0.35676114 0.56823646 0.79854328
0.31777300 0.90886590 0.42858105
0.47408997 0.67453281 0.33151518
0.61500136 0.66633390 0.53444382
0.28474891 0.85684901 0.47124401
position of ions in cartesian coordinates (Angst):
4.72073030 2.15793840 4.93887860
5.69240440 4.51887550 4.02225680
3.22972510 3.49262030 6.76916430
3.75251580 5.78315130 5.43249490
3.33318300 2.15093700 5.81829080
6.05875390 2.97363920 4.44719600
2.99613670 5.12054620 6.73183990
5.11141540 5.97250020 4.52591880
3.35034150 0.96757770 6.71390730
2.18352180 2.12270450 4.87007920
6.59365120 2.29016580 3.24354090
7.04983810 3.00760130 5.56034810
1.54490000 5.41874120 6.59338770
3.56761140 5.68236460 7.98543280
3.17773000 9.08865900 4.28581050
4.74089970 6.74532810 3.31515180
6.15001360 6.66333900 5.34443820
2.84748910 8.56849010 4.71244010
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4061 (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) : 0.3740373E+03 (-0.1428072E+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 = 1067.23657740
-Hartree energ DENC = -2858.80489663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04539100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01973121
eigenvalues EBANDS = -267.18427927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.03734170 eV
energy without entropy = 374.01761049 energy(sigma->0) = 374.03076463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707871E+03 (-0.3581267E+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 = 1067.23657740
-Hartree energ DENC = -2858.80489663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04539100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147435
eigenvalues EBANDS = -637.95309932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25026479 eV
energy without entropy = 3.24879044 energy(sigma->0) = 3.24977334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9998360E+02 (-0.9965361E+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 = 1067.23657740
-Hartree energ DENC = -2858.80489663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04539100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443844
eigenvalues EBANDS = -737.94966635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73333815 eV
energy without entropy = -96.74777659 energy(sigma->0) = -96.73815097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532111E+01 (-0.4521547E+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 = 1067.23657740
-Hartree energ DENC = -2858.80489663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04539100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798734
eigenvalues EBANDS = -742.48532624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26544914 eV
energy without entropy = -101.28343648 energy(sigma->0) = -101.27144492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8874750E-01 (-0.8870614E-01)
number of electron 49.9999958 magnetization
augmentation part 2.7013518 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -2858.80489663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04539100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763227
eigenvalues EBANDS = -742.57371867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35419664 eV
energy without entropy = -101.37182891 energy(sigma->0) = -101.36007406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8675002E+01 (-0.3100045E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1320344 magnetization
Broyden mixing:
rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -2960.84995095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88899490
PAW double counting = 3154.66051331 -3093.05307713
entropy T*S EENTRO = 0.01764245
eigenvalues EBANDS = -637.21504537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67919420 eV
energy without entropy = -92.69683665 energy(sigma->0) = -92.68507502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8684528E+00 (-0.1722663E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0464588 magnetization
Broyden mixing:
rms(total) = 0.47937E+00 rms(broyden)= 0.47930E+00
rms(prec ) = 0.58309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1128 1.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -2987.15373014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06821794
PAW double counting = 4867.29525867 -4805.81159286
entropy T*S EENTRO = 0.01545880
eigenvalues EBANDS = -612.09608236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81074136 eV
energy without entropy = -91.82620016 energy(sigma->0) = -91.81589429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756639E+00 (-0.5432067E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0651380 magnetization
Broyden mixing:
rms(total) = 0.16279E+00 rms(broyden)= 0.16278E+00
rms(prec ) = 0.22164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1950 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3002.77984947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37424722
PAW double counting = 5635.62439347 -5574.15311580
entropy T*S EENTRO = 0.01411848
eigenvalues EBANDS = -597.38659997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43507747 eV
energy without entropy = -91.44919595 energy(sigma->0) = -91.43978363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8135823E-01 (-0.1313528E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0673296 magnetization
Broyden mixing:
rms(total) = 0.42313E-01 rms(broyden)= 0.42293E-01
rms(prec ) = 0.85048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
2.4341 1.0960 1.0960 1.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3018.50716301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37894177
PAW double counting = 5936.69467097 -5875.27634846
entropy T*S EENTRO = 0.01407906
eigenvalues EBANDS = -582.52962817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35371924 eV
energy without entropy = -91.36779830 energy(sigma->0) = -91.35841226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8235924E-02 (-0.4426996E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0568000 magnetization
Broyden mixing:
rms(total) = 0.29915E-01 rms(broyden)= 0.29903E-01
rms(prec ) = 0.52758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
2.4725 2.4725 0.9472 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3028.32544386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76429181
PAW double counting = 5948.31543274 -5886.91216171
entropy T*S EENTRO = 0.01442614
eigenvalues EBANDS = -573.07375704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34548332 eV
energy without entropy = -91.35990946 energy(sigma->0) = -91.35029203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4395164E-02 (-0.1189316E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0636214 magnetization
Broyden mixing:
rms(total) = 0.13261E-01 rms(broyden)= 0.13253E-01
rms(prec ) = 0.29189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
2.8008 1.9347 1.9347 0.9506 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3029.55010001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67643690
PAW double counting = 5870.98680704 -5809.53802531
entropy T*S EENTRO = 0.01436960
eigenvalues EBANDS = -571.81109530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34987848 eV
energy without entropy = -91.36424808 energy(sigma->0) = -91.35466835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3212506E-02 (-0.2870042E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0643296 magnetization
Broyden mixing:
rms(total) = 0.11082E-01 rms(broyden)= 0.11081E-01
rms(prec ) = 0.19220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7693
3.5522 2.5429 2.0123 0.9899 0.9899 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3032.53192394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77220526
PAW double counting = 5885.81096248 -5824.35806256
entropy T*S EENTRO = 0.01432717
eigenvalues EBANDS = -568.93232801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35309099 eV
energy without entropy = -91.36741816 energy(sigma->0) = -91.35786671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3540108E-02 (-0.1391702E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0620138 magnetization
Broyden mixing:
rms(total) = 0.42454E-02 rms(broyden)= 0.42425E-02
rms(prec ) = 0.87774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8346
4.2848 2.5363 2.1552 1.3525 0.9474 1.0659 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.11909635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78745117
PAW double counting = 5886.48503266 -5825.03315880
entropy T*S EENTRO = 0.01437373
eigenvalues EBANDS = -567.36296211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35663110 eV
energy without entropy = -91.37100483 energy(sigma->0) = -91.36142234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3202164E-02 (-0.6127426E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0614867 magnetization
Broyden mixing:
rms(total) = 0.34615E-02 rms(broyden)= 0.34591E-02
rms(prec ) = 0.56854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8972
5.3863 2.6589 2.2875 1.4854 0.9253 1.0985 1.0985 1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.72912609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79368796
PAW double counting = 5892.37012577 -5830.91936474
entropy T*S EENTRO = 0.01441197
eigenvalues EBANDS = -566.76129673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35983326 eV
energy without entropy = -91.37424523 energy(sigma->0) = -91.36463725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1411897E-02 (-0.1342039E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0611084 magnetization
Broyden mixing:
rms(total) = 0.32809E-02 rms(broyden)= 0.32805E-02
rms(prec ) = 0.46924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9849
6.2014 2.8165 2.3234 1.9599 1.2013 1.2013 0.9560 0.9560 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.91992158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79743697
PAW double counting = 5893.72071188 -5832.27133762
entropy T*S EENTRO = 0.01439424
eigenvalues EBANDS = -566.57425764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36124516 eV
energy without entropy = -91.37563939 energy(sigma->0) = -91.36604324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1417983E-02 (-0.3293858E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0622503 magnetization
Broyden mixing:
rms(total) = 0.18143E-02 rms(broyden)= 0.18118E-02
rms(prec ) = 0.25788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
6.8623 3.2316 2.5534 1.9945 1.1597 1.1597 1.1984 0.9480 0.9480 1.0704
1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.78696911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78379744
PAW double counting = 5887.13495896 -5825.68288009
entropy T*S EENTRO = 0.01436767
eigenvalues EBANDS = -566.69766660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36266314 eV
energy without entropy = -91.37703081 energy(sigma->0) = -91.36745236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3599760E-03 (-0.6351917E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0622551 magnetization
Broyden mixing:
rms(total) = 0.12062E-02 rms(broyden)= 0.12057E-02
rms(prec ) = 0.15903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0110
7.0862 3.4687 2.6081 2.1844 1.6369 1.1026 1.1026 1.1263 1.1263 0.9362
0.9362 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.80739409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78457004
PAW double counting = 5888.48886235 -5827.03742249
entropy T*S EENTRO = 0.01438685
eigenvalues EBANDS = -566.67775436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36302312 eV
energy without entropy = -91.37740997 energy(sigma->0) = -91.36781873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2384394E-03 (-0.3960166E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0621331 magnetization
Broyden mixing:
rms(total) = 0.97325E-03 rms(broyden)= 0.97285E-03
rms(prec ) = 0.12188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0399
7.3166 4.1514 2.6464 2.4442 1.8143 1.1573 1.1573 0.9424 0.9424 1.0729
1.0729 0.8797 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.77711314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78329850
PAW double counting = 5888.06339222 -5826.61194368
entropy T*S EENTRO = 0.01439019
eigenvalues EBANDS = -566.70701424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36326156 eV
energy without entropy = -91.37765175 energy(sigma->0) = -91.36805829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7680588E-04 (-0.8843998E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0619763 magnetization
Broyden mixing:
rms(total) = 0.45748E-03 rms(broyden)= 0.45733E-03
rms(prec ) = 0.60377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0388
7.5792 4.3659 2.7171 2.4187 1.8980 1.0446 1.0446 1.1816 1.1816 1.1373
1.1373 0.9334 0.9518 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.77917085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78374691
PAW double counting = 5888.71660518 -5827.26540566
entropy T*S EENTRO = 0.01438760
eigenvalues EBANDS = -566.70523014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36333836 eV
energy without entropy = -91.37772596 energy(sigma->0) = -91.36813423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3331033E-04 (-0.1104970E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0619398 magnetization
Broyden mixing:
rms(total) = 0.28048E-03 rms(broyden)= 0.27986E-03
rms(prec ) = 0.37380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0180
7.7673 4.5545 2.6292 2.6292 1.8347 1.0171 1.0171 1.4612 1.1748 1.1748
1.1482 1.1482 0.9277 0.9277 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.78296414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78417813
PAW double counting = 5888.84133385 -5827.39013938
entropy T*S EENTRO = 0.01438170
eigenvalues EBANDS = -566.70189043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36337167 eV
energy without entropy = -91.37775337 energy(sigma->0) = -91.36816557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1395925E-04 (-0.2699597E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0619321 magnetization
Broyden mixing:
rms(total) = 0.27534E-03 rms(broyden)= 0.27531E-03
rms(prec ) = 0.34836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
7.8819 4.6822 2.6865 2.6865 1.9506 1.9122 1.0551 1.0551 1.1879 1.1879
1.0878 1.0878 0.9180 0.9180 0.9658 0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.78110369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78406320
PAW double counting = 5888.92797313 -5827.47683175
entropy T*S EENTRO = 0.01438343
eigenvalues EBANDS = -566.70359856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36338563 eV
energy without entropy = -91.37776906 energy(sigma->0) = -91.36818011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.5420708E-05 (-0.1023853E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0619321 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.23657740
-Hartree energ DENC = -3034.78086013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78404400
PAW double counting = 5888.97354336 -5827.52239336
entropy T*S EENTRO = 0.01438456
eigenvalues EBANDS = -566.70383808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36339105 eV
energy without entropy = -91.37777561 energy(sigma->0) = -91.36818591
--------------------------------------------------------------------------------------------------------
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 -79.7036 2 -79.7028 3 -79.7261 4 -79.7449 5 -93.1489
6 -93.1380 7 -93.1714 8 -93.1509 9 -39.6842 10 -39.6597
11 -39.6900 12 -39.6389 13 -39.7029 14 -39.7035 15 -40.4331
16 -39.6742 17 -39.6645 18 -40.4358
E-fermi : -5.7181 XC(G=0): -2.6018 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3174 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.668 -0.086
0.002 -0.003 -0.037 0.065 -10.349 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.135 0.064 -0.009 0.055 0.026 -0.003
0.576 0.140 0.125 0.061 -0.008 0.025 0.012 -0.002
0.135 0.125 2.261 -0.030 0.074 0.276 -0.018 0.051
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-0.003 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ 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 116.29712 1223.69915 -272.76179 -37.14071 -40.48538 -737.22638
Hartree 816.45431 1674.56580 543.75638 -33.16242 -25.59491 -475.75218
E(xc) -204.54565 -203.96481 -204.76444 0.04721 -0.10035 -0.67356
Local -1511.86073 -3456.39575 -859.50037 72.35949 62.20927 1187.02700
n-local 14.86918 14.15447 15.14617 -0.38438 0.39842 1.02071
augment 7.63402 6.97408 7.94295 0.00165 0.04810 0.80260
Kinetic 750.45215 730.62253 759.50103 -1.80640 3.43740 24.68786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1665486 -2.8114698 -3.1470051 -0.0855694 -0.0874534 -0.1139525
in kB -5.0733723 -4.5044731 -5.0420603 -0.1370974 -0.1401158 -0.1825721
external PRESSURE = -4.8733019 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.183E+03 0.580E+02 0.358E+02 -.199E+03 -.656E+02 -.922E+00 0.158E+02 0.769E+01 0.206E-04 0.870E-04 0.141E-03
-.126E+03 -.448E+02 0.164E+03 0.131E+03 0.466E+02 -.182E+03 -.410E+01 -.174E+01 0.185E+02 0.138E-03 0.198E-03 -.472E-03
0.815E+02 0.583E+02 -.189E+03 -.788E+02 -.641E+02 0.208E+03 -.267E+01 0.584E+01 -.192E+02 -.476E-04 0.118E-05 0.488E-03
0.879E+02 -.157E+03 0.154E+02 -.998E+02 0.166E+03 -.234E+02 0.119E+02 -.930E+01 0.796E+01 -.113E-03 0.294E-03 -.377E-04
0.114E+03 0.139E+03 -.177E+02 -.116E+03 -.142E+03 0.176E+02 0.255E+01 0.238E+01 0.132E+00 -.438E-03 0.249E-03 0.566E-03
-.166E+03 0.807E+02 0.404E+02 0.169E+03 -.818E+02 -.403E+02 -.337E+01 0.110E+01 -.747E-01 0.305E-03 0.617E-03 -.278E-03
0.107E+03 -.916E+02 -.131E+03 -.109E+03 0.932E+02 0.133E+03 0.167E+01 -.166E+01 -.220E+01 0.200E-03 -.153E-03 -.113E-03
-.761E+02 -.155E+03 0.581E+02 0.777E+02 0.158E+03 -.589E+02 -.158E+01 -.304E+01 0.729E+00 -.162E-03 -.291E-03 0.223E-04
0.901E+01 0.410E+02 -.308E+02 -.897E+01 -.436E+02 0.328E+02 -.416E-01 0.257E+01 -.194E+01 -.464E-04 -.473E-04 0.624E-04
0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.678E-01 0.201E+01 -.576E-04 0.376E-05 0.246E-04
-.292E+02 0.259E+02 0.396E+02 0.303E+02 -.274E+02 -.422E+02 -.116E+01 0.148E+01 0.262E+01 0.454E-04 0.216E-05 -.784E-04
-.454E+02 0.847E+01 -.283E+02 0.475E+02 -.842E+01 0.306E+02 -.210E+01 -.711E-01 -.234E+01 0.537E-04 0.416E-04 0.360E-04
0.507E+02 -.166E+02 -.870E+01 -.538E+02 0.172E+02 0.841E+01 0.310E+01 -.640E+00 0.301E+00 -.109E-04 -.392E-05 0.413E-04
-.616E+01 -.239E+02 -.486E+02 0.737E+01 0.250E+02 0.513E+02 -.122E+01 -.120E+01 -.269E+01 0.124E-04 0.213E-04 0.372E-04
0.545E+00 -.131E+02 0.210E+02 0.171E+01 0.167E+02 -.239E+02 -.223E+01 -.350E+01 0.290E+01 0.242E-04 -.344E-04 0.330E-04
0.311E+01 -.322E+02 0.427E+02 -.391E+01 0.339E+02 -.453E+02 0.816E+00 -.168E+01 0.264E+01 0.106E-04 0.207E-04 -.304E-04
-.390E+02 -.329E+02 -.184E+02 0.412E+02 0.343E+02 0.201E+02 -.219E+01 -.146E+01 -.172E+01 -.252E-04 0.414E-05 0.845E-05
0.213E+02 0.626E+01 -.515E+01 -.235E+02 -.983E+01 0.807E+01 0.224E+01 0.354E+01 -.288E+01 0.533E-04 0.524E-05 0.216E-04
-----------------------------------------------------------------------------------------------
-.319E+01 -.848E+01 -.124E+02 0.568E-13 -.231E-13 0.817E-13 0.317E+01 0.847E+01 0.124E+02 -.374E-04 0.101E-02 0.471E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72073 2.15794 4.93888 0.008251 -0.000316 -0.002028
5.69240 4.51888 4.02226 -0.033167 0.019175 0.021496
3.22973 3.49262 6.76916 -0.003797 -0.009629 -0.004130
3.75252 5.78315 5.43249 0.008421 0.013853 -0.015058
3.33318 2.15094 5.81829 0.006098 0.018828 0.013686
6.05875 2.97364 4.44720 0.000903 -0.005895 -0.000491
2.99614 5.12055 6.73184 0.009829 0.023436 -0.021713
5.11142 5.97250 4.52592 -0.004575 -0.008799 -0.008933
3.35034 0.96758 6.71391 -0.003031 0.009451 0.006919
2.18352 2.12270 4.87008 0.009384 -0.011143 0.013738
6.59365 2.29017 3.24354 -0.005507 -0.007726 0.004893
7.04984 3.00760 5.56035 0.001095 -0.025253 0.004974
1.54490 5.41874 6.59339 0.015669 -0.006442 0.008388
3.56761 5.68236 7.98543 -0.011362 -0.016952 -0.001536
3.17773 9.08866 4.28581 0.023024 0.053732 -0.044027
4.74090 6.74533 3.31515 0.019245 0.005557 0.007107
6.15001 6.66334 5.34444 -0.010598 -0.018493 -0.016115
2.84749 8.56849 4.71244 -0.029882 -0.033386 0.032831
-----------------------------------------------------------------------------------
total drift: -0.022570 -0.012446 0.010130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3633910521 eV
energy without entropy= -91.3777756146 energy(sigma->0) = -91.36818591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.672 0.954 0.304 1.931
6 0.671 0.956 0.307 1.934
7 0.673 0.956 0.306 1.934
8 0.672 0.954 0.305 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 158.541
User time (sec): 157.781
System time (sec): 0.760
Elapsed time (sec): 158.677
Maximum memory used (kb): 889228.
Average memory used (kb): N/A
Minor page faults: 172294
Major page faults: 0
Voluntary context switches: 2263