iterations/neb0_image05_iter101_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 01:11:21
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 0.471 0.227 0.491- 5 1.63 6 1.66
2 0.532 0.482 0.422- 6 1.63 8 1.71
3 0.326 0.356 0.673- 7 1.62 5 1.66
4 0.338 0.595 0.540- 18 0.99 7 1.70 8 2.07
5 0.331 0.223 0.575- 9 1.48 10 1.48 1 1.63 3 1.66
6 0.591 0.332 0.448- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.287 0.514 0.680- 14 1.48 13 1.49 3 1.62 4 1.70
8 0.504 0.650 0.428- 16 1.48 17 1.49 15 1.58 2 1.71 4 2.07
9 0.327 0.102 0.659- 5 1.48
10 0.215 0.229 0.484- 5 1.48
11 0.649 0.279 0.321- 6 1.49
12 0.692 0.330 0.559- 6 1.50
13 0.141 0.539 0.676- 7 1.49
14 0.359 0.575 0.795- 7 1.48
15 0.408 0.776 0.436- 8 1.58
16 0.528 0.675 0.284- 8 1.48
17 0.602 0.698 0.529- 8 1.49
18 0.310 0.690 0.531- 4 0.99
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)
0.470533030 0.226639710 0.490628810
0.531543110 0.481695740 0.421523490
0.325568940 0.356341580 0.673257040
0.338356370 0.595074020 0.540277120
0.331372170 0.223367060 0.574794630
0.590929470 0.332464130 0.447843830
0.287465080 0.513511440 0.680491290
0.503925890 0.650194630 0.428147380
0.327220200 0.102042630 0.659205570
0.214790670 0.229466700 0.483604080
0.649121870 0.279401290 0.321267590
0.691537030 0.329743630 0.559129310
0.141175270 0.538961060 0.676270970
0.358618050 0.575449910 0.794960160
0.407834520 0.775873870 0.436028000
0.527607310 0.675068340 0.284098980
0.602142310 0.697629790 0.529018640
0.310344800 0.689592400 0.530511130
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)
0.47053303 0.22663971 0.49062881
0.53154311 0.48169574 0.42152349
0.32556894 0.35634158 0.67325704
0.33835637 0.59507402 0.54027712
0.33137217 0.22336706 0.57479463
0.59092947 0.33246413 0.44784383
0.28746508 0.51351144 0.68049129
0.50392589 0.65019463 0.42814738
0.32722020 0.10204263 0.65920557
0.21479067 0.22946670 0.48360408
0.64912187 0.27940129 0.32126759
0.69153703 0.32974363 0.55912931
0.14117527 0.53896106 0.67627097
0.35861805 0.57544991 0.79496016
0.40783452 0.77587387 0.43602800
0.52760731 0.67506834 0.28409898
0.60214231 0.69762979 0.52901864
0.31034480 0.68959240 0.53051113
position of ions in cartesian coordinates (Angst):
4.70533030 2.26639710 4.90628810
5.31543110 4.81695740 4.21523490
3.25568940 3.56341580 6.73257040
3.38356370 5.95074020 5.40277120
3.31372170 2.23367060 5.74794630
5.90929470 3.32464130 4.47843830
2.87465080 5.13511440 6.80491290
5.03925890 6.50194630 4.28147380
3.27220200 1.02042630 6.59205570
2.14790670 2.29466700 4.83604080
6.49121870 2.79401290 3.21267590
6.91537030 3.29743630 5.59129310
1.41175270 5.38961060 6.76270970
3.58618050 5.75449910 7.94960160
4.07834520 7.75873870 4.36028000
5.27607310 6.75068340 2.84098980
6.02142310 6.97629790 5.29018640
3.10344800 6.89592400 5.30511130
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1344
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3734215E+03 (-0.1430690E+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 = 1134.44596134
-Hartree energ DENC = -2926.80918485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59665119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00391695
eigenvalues EBANDS = -267.53286401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.42146471 eV
energy without entropy = 373.42538166 energy(sigma->0) = 373.42277036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3702302E+03 (-0.3578570E+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 = 1134.44596134
-Hartree energ DENC = -2926.80918485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59665119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00631081
eigenvalues EBANDS = -637.77327023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19128625 eV
energy without entropy = 3.18497544 energy(sigma->0) = 3.18918264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9735781E+02 (-0.9700089E+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 = 1134.44596134
-Hartree energ DENC = -2926.80918485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59665119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01175571
eigenvalues EBANDS = -735.13652945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.16652807 eV
energy without entropy = -94.17828378 energy(sigma->0) = -94.17044664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4656424E+01 (-0.4644845E+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 = 1134.44596134
-Hartree energ DENC = -2926.80918485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59665119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -739.79279545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82295222 eV
energy without entropy = -98.83454978 energy(sigma->0) = -98.82681807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1007682E+00 (-0.1007161E+00)
number of electron 50.0000097 magnetization
augmentation part 2.6594026 magnetization
Broyden mixing:
rms(total) = 0.21906E+01 rms(broyden)= 0.21896E+01
rms(prec ) = 0.26940E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -2926.80918485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59665119
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -739.89356337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.92372047 eV
energy without entropy = -98.93531770 energy(sigma->0) = -98.92758621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8363036E+01 (-0.2861544E+01)
number of electron 50.0000088 magnetization
augmentation part 2.1132564 magnetization
Broyden mixing:
rms(total) = 0.11224E+01 rms(broyden)= 0.11220E+01
rms(prec ) = 0.12642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3025.62014173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.09986333
PAW double counting = 3066.00096245 -3004.33545038
entropy T*S EENTRO = 0.01480344
eigenvalues EBANDS = -637.80183387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56068424 eV
energy without entropy = -90.57548767 energy(sigma->0) = -90.56561871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8896428E+00 (-0.1819171E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0264635 magnetization
Broyden mixing:
rms(total) = 0.46929E+00 rms(broyden)= 0.46922E+00
rms(prec ) = 0.57891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.1335 1.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3051.91937227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20773155
PAW double counting = 4624.09593740 -4562.54104872
entropy T*S EENTRO = 0.01281735
eigenvalues EBANDS = -612.60821933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67104148 eV
energy without entropy = -89.68385883 energy(sigma->0) = -89.67531393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3944974E+00 (-0.6319274E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0468626 magnetization
Broyden mixing:
rms(total) = 0.15528E+00 rms(broyden)= 0.15527E+00
rms(prec ) = 0.21962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.1471 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3066.83276089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43949122
PAW double counting = 5319.58883403 -5258.03010334
entropy T*S EENTRO = 0.01173195
eigenvalues EBANDS = -598.53484953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27654403 eV
energy without entropy = -89.28827598 energy(sigma->0) = -89.28045468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8279707E-01 (-0.1251548E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0517614 magnetization
Broyden mixing:
rms(total) = 0.45071E-01 rms(broyden)= 0.45049E-01
rms(prec ) = 0.94128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.3671 1.1692 1.1692 1.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3081.74127741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35689652
PAW double counting = 5569.21293526 -5507.69737188
entropy T*S EENTRO = 0.01178405
eigenvalues EBANDS = -584.41782603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19374695 eV
energy without entropy = -89.20553100 energy(sigma->0) = -89.19767497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1211589E-01 (-0.5250238E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0393548 magnetization
Broyden mixing:
rms(total) = 0.35066E-01 rms(broyden)= 0.35051E-01
rms(prec ) = 0.62722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
2.3134 2.3134 0.9088 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3090.79856000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74039958
PAW double counting = 5625.10948695 -5563.61376660
entropy T*S EENTRO = 0.01201017
eigenvalues EBANDS = -575.71231370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18163107 eV
energy without entropy = -89.19364124 energy(sigma->0) = -89.18563446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1444229E-02 (-0.1292507E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0455615 magnetization
Broyden mixing:
rms(total) = 0.12585E-01 rms(broyden)= 0.12577E-01
rms(prec ) = 0.34566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.6716 2.2822 1.0069 1.0069 1.1341 1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3092.38408998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67787555
PAW double counting = 5560.73565615 -5499.19797237
entropy T*S EENTRO = 0.01195510
eigenvalues EBANDS = -574.10761227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18307529 eV
energy without entropy = -89.19503039 energy(sigma->0) = -89.18706033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1472083E-02 (-0.3373882E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0459100 magnetization
Broyden mixing:
rms(total) = 0.12788E-01 rms(broyden)= 0.12786E-01
rms(prec ) = 0.25383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
2.7445 2.7445 0.9325 1.2736 1.2736 1.1199 1.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3095.03753278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75912695
PAW double counting = 5565.78994126 -5504.24704236
entropy T*S EENTRO = 0.01199146
eigenvalues EBANDS = -571.54214444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18454738 eV
energy without entropy = -89.19653884 energy(sigma->0) = -89.18854453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.5969611E-02 (-0.3665159E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0439083 magnetization
Broyden mixing:
rms(total) = 0.79201E-02 rms(broyden)= 0.79156E-02
rms(prec ) = 0.13919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
3.7821 2.3423 2.3423 0.9263 1.1282 1.1282 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3097.00127258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77777289
PAW double counting = 5559.89891191 -5498.35038644
entropy T*S EENTRO = 0.01207764
eigenvalues EBANDS = -569.60873295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19051699 eV
energy without entropy = -89.20259463 energy(sigma->0) = -89.19454287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2633778E-02 (-0.8840595E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0434123 magnetization
Broyden mixing:
rms(total) = 0.56779E-02 rms(broyden)= 0.56771E-02
rms(prec ) = 0.92771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7679
4.5878 2.4465 2.4465 1.2015 1.2015 1.0155 0.9042 1.0536 1.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.01777215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80688966
PAW double counting = 5566.86018072 -5505.31163731
entropy T*S EENTRO = 0.01205836
eigenvalues EBANDS = -568.62398259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19315077 eV
energy without entropy = -89.20520913 energy(sigma->0) = -89.19717022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3102236E-02 (-0.1314249E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0438382 magnetization
Broyden mixing:
rms(total) = 0.43028E-02 rms(broyden)= 0.42990E-02
rms(prec ) = 0.63317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
5.4206 2.6247 2.1770 1.4515 1.0385 1.0385 1.1428 1.1428 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.22629070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79803620
PAW double counting = 5561.35509222 -5499.80700750
entropy T*S EENTRO = 0.01202946
eigenvalues EBANDS = -568.40922522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19625300 eV
energy without entropy = -89.20828246 energy(sigma->0) = -89.20026282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9491452E-03 (-0.1580948E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0440878 magnetization
Broyden mixing:
rms(total) = 0.25925E-02 rms(broyden)= 0.25922E-02
rms(prec ) = 0.40124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
6.0881 2.7637 2.3691 1.8926 1.0757 1.0757 0.9256 1.0911 1.0911 1.1469
1.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.17068126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78987721
PAW double counting = 5560.85409326 -5499.30524329
entropy T*S EENTRO = 0.01204117
eigenvalues EBANDS = -568.45840177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19720215 eV
energy without entropy = -89.20924331 energy(sigma->0) = -89.20121587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1177214E-02 (-0.2475326E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0440708 magnetization
Broyden mixing:
rms(total) = 0.11675E-02 rms(broyden)= 0.11651E-02
rms(prec ) = 0.19324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
6.6589 3.1644 2.3830 2.2288 1.4459 1.0423 1.0423 1.1300 1.1300 0.9943
0.9943 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.22444096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78808706
PAW double counting = 5563.16453782 -5501.61616514
entropy T*S EENTRO = 0.01205223
eigenvalues EBANDS = -568.40356291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19837936 eV
energy without entropy = -89.21043159 energy(sigma->0) = -89.20239677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4851315E-03 (-0.4341453E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0440842 magnetization
Broyden mixing:
rms(total) = 0.79012E-03 rms(broyden)= 0.78992E-03
rms(prec ) = 0.11571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.1877 3.6934 2.5873 2.1819 1.0705 1.0705 1.1296 1.1296 1.3352 1.1811
1.1811 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.20163584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78635133
PAW double counting = 5563.50268537 -5501.95454894
entropy T*S EENTRO = 0.01204726
eigenvalues EBANDS = -568.42487622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19886449 eV
energy without entropy = -89.21091176 energy(sigma->0) = -89.20288025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1773240E-03 (-0.2656932E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0441055 magnetization
Broyden mixing:
rms(total) = 0.44520E-03 rms(broyden)= 0.44460E-03
rms(prec ) = 0.62853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.2738 4.1483 2.4167 2.4167 2.0184 1.6245 1.0573 1.0573 1.1339 1.1339
1.0193 1.0193 0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.20036546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78622469
PAW double counting = 5563.67690296 -5502.12869508
entropy T*S EENTRO = 0.01204281
eigenvalues EBANDS = -568.42626427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19904182 eV
energy without entropy = -89.21108463 energy(sigma->0) = -89.20305609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.1019294E-03 (-0.1425292E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0440303 magnetization
Broyden mixing:
rms(total) = 0.44028E-03 rms(broyden)= 0.44015E-03
rms(prec ) = 0.56842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0131
7.6282 4.4984 2.7832 2.5506 2.0195 1.0555 1.0555 1.3806 1.0768 1.0768
1.1249 1.1249 0.9059 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.19320263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78633720
PAW double counting = 5563.48911186 -5501.94096776
entropy T*S EENTRO = 0.01204248
eigenvalues EBANDS = -568.43357744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19914374 eV
energy without entropy = -89.21118622 energy(sigma->0) = -89.20315790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1171349E-04 (-0.2079677E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0440097 magnetization
Broyden mixing:
rms(total) = 0.33677E-03 rms(broyden)= 0.33675E-03
rms(prec ) = 0.43167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0074
7.6832 4.6718 2.7516 2.6295 1.9813 1.4143 1.4143 1.0716 1.0716 1.3545
1.1399 1.1399 0.9876 0.9876 0.9097 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.19619772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78648585
PAW double counting = 5563.46906923 -5501.92095804
entropy T*S EENTRO = 0.01204350
eigenvalues EBANDS = -568.43071083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19915546 eV
energy without entropy = -89.21119896 energy(sigma->0) = -89.20316996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.9237242E-05 (-0.5207758E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0440097 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.44596134
-Hartree energ DENC = -3098.19784118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78643022
PAW double counting = 5563.30654458 -5501.75841402
entropy T*S EENTRO = 0.01204575
eigenvalues EBANDS = -568.42904258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19916470 eV
energy without entropy = -89.21121044 energy(sigma->0) = -89.20317994
--------------------------------------------------------------------------------------------------------
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 -79.5208 2 -78.9595 3 -80.1549 4 -80.9331 5 -93.2142
6 -92.7929 7 -93.7254 8 -92.7232 9 -39.8540 10 -39.7632
11 -39.2859 12 -39.3228 13 -40.2115 14 -40.2141 15 -38.6376
16 -38.9503 17 -39.2751 18 -44.5003
E-fermi : -5.0298 XC(G=0): -2.5904 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3402 2.00000
2 -24.3336 2.00000
3 -23.6109 2.00000
4 -22.8259 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.725 20.520 0.058 0.029 -0.019 -0.073 -0.036 0.024
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-0.023 0.029 0.015 -10.216 0.059 -0.020 12.614 -0.079
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total augmentation occupancy for first ion, spin component: 1
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-0.022 -0.010 0.059 -0.081 0.402 0.017 -0.022 0.074
------------------------ 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 40.57880 1359.14826 -265.28323 -92.43793 -124.46751 -682.99689
Hartree 795.72303 1723.08661 579.38048 -53.12983 -80.11641 -474.80055
E(xc) -204.33953 -203.31752 -204.63045 -0.02564 -0.22573 -0.65465
Local -1422.60287 -3623.86819 -910.56972 139.76867 199.36382 1141.14702
n-local 13.41778 15.69100 15.28465 -2.67398 0.61655 2.67321
augment 8.05260 5.72298 8.25809 0.79161 0.18273 0.36439
Kinetic 759.97612 711.56515 768.37848 8.44262 4.81363 12.73740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6610052 -4.4386443 -1.6486498 0.7355241 0.1670931 -1.5300646
in kB -2.6612249 -7.1114954 -2.6414293 1.1784400 0.2677127 -2.4514348
external PRESSURE = -4.1380499 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
-----------------------------------------------------------------------------------------------
-.555E+02 0.199E+03 0.695E+02 0.618E+02 -.218E+03 -.787E+02 -.615E+01 0.186E+02 0.915E+01 0.197E-03 -.272E-03 -.598E-03
-.989E+02 -.387E+02 0.129E+03 0.928E+02 0.415E+02 -.137E+03 0.598E+01 -.274E+01 0.814E+01 -.492E-03 0.426E-03 -.510E-03
0.636E+02 0.701E+02 -.191E+03 -.563E+02 -.784E+02 0.208E+03 -.739E+01 0.838E+01 -.171E+02 -.214E-03 0.608E-03 -.102E-02
0.100E+03 -.104E+03 0.230E+02 -.897E+02 0.840E+02 -.394E+02 -.104E+02 0.198E+02 0.165E+02 0.519E-03 -.943E-03 -.471E-03
0.118E+03 0.148E+03 -.132E+02 -.120E+03 -.150E+03 0.118E+02 0.181E+01 0.248E+01 0.133E+01 0.173E-03 -.779E-03 -.980E-03
-.175E+03 0.643E+02 0.451E+02 0.178E+03 -.644E+02 -.459E+02 -.340E+01 0.158E+00 0.600E+00 -.598E-03 0.941E-03 -.435E-03
0.100E+03 -.796E+02 -.143E+03 -.103E+03 0.808E+02 0.147E+03 0.212E+01 -.978E+00 -.312E+01 -.648E-04 0.134E-02 -.596E-03
-.542E+02 -.145E+03 0.626E+02 0.621E+02 0.153E+03 -.665E+02 -.773E+01 -.781E+01 0.381E+01 -.835E-04 -.115E-02 -.756E-04
0.109E+02 0.423E+02 -.276E+02 -.109E+02 -.451E+02 0.295E+02 0.790E-01 0.268E+01 -.184E+01 -.887E-05 -.115E-03 -.431E-04
0.460E+02 0.160E+02 0.275E+02 -.487E+02 -.159E+02 -.296E+02 0.252E+01 -.120E+00 0.199E+01 -.345E-04 -.193E-04 -.985E-04
-.312E+02 0.205E+02 0.417E+02 0.324E+02 -.216E+02 -.443E+02 -.122E+01 0.111E+01 0.269E+01 0.145E-04 -.225E-04 -.815E-04
-.464E+02 0.765E+01 -.274E+02 0.484E+02 -.761E+01 0.295E+02 -.206E+01 0.802E-01 -.227E+01 0.390E-04 0.147E-04 -.183E-04
0.518E+02 -.130E+02 -.138E+02 -.551E+02 0.134E+02 0.139E+02 0.317E+01 -.549E+00 0.137E+00 -.260E-04 0.346E-04 -.238E-04
-.103E+02 -.240E+02 -.485E+02 0.118E+02 0.253E+02 0.511E+02 -.159E+01 -.135E+01 -.250E+01 0.172E-04 0.101E-03 0.236E-04
0.960E+01 -.441E+02 0.150E+02 -.107E+02 0.459E+02 -.151E+02 0.113E+01 -.210E+01 0.132E+00 0.346E-04 -.238E-04 -.297E-04
-.114E+02 -.223E+02 0.465E+02 0.122E+02 0.229E+02 -.498E+02 -.433E+00 -.541E+00 0.302E+01 0.359E-04 -.466E-04 0.236E-04
-.383E+02 -.294E+02 -.215E+02 0.406E+02 0.304E+02 0.236E+02 -.203E+01 -.103E+01 -.211E+01 -.435E-04 -.273E-04 -.739E-04
0.439E+02 -.969E+02 0.671E+01 -.461E+02 0.104E+03 -.765E+01 0.205E+01 -.738E+01 0.988E+00 0.150E-03 -.459E-03 0.209E-04
-----------------------------------------------------------------------------------------------
0.235E+02 -.287E+02 -.195E+02 -.355E-13 -.128E-12 -.258E-13 -.235E+02 0.287E+02 0.195E+02 -.385E-03 -.389E-03 -.499E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70533 2.26640 4.90629 0.097303 0.001406 -0.100286
5.31543 4.81696 4.21523 -0.040617 0.139272 0.146657
3.25569 3.56342 6.73257 -0.041445 0.077659 0.086767
3.38356 5.95074 5.40277 -0.080988 0.077053 0.108151
3.31372 2.23367 5.74795 0.017805 -0.000482 -0.119930
5.90929 3.32464 4.47844 -0.008369 0.120146 -0.129913
2.87465 5.13511 6.80491 -0.111446 0.226574 0.033491
5.03926 6.50195 4.28147 0.084155 -0.156048 -0.056197
3.27220 1.02043 6.59206 0.020027 -0.048608 0.119134
2.14791 2.29467 4.83604 -0.109684 -0.017519 -0.114482
6.49122 2.79401 3.21268 0.002069 0.012057 0.064420
6.91537 3.29744 5.59129 -0.073742 0.121941 -0.103759
1.41175 5.38961 6.76271 -0.077105 -0.105276 0.248144
3.58618 5.75450 7.94960 -0.073145 -0.060070 0.094064
4.07835 7.75874 4.36028 0.029951 -0.262006 -0.008615
5.27607 6.75068 2.84099 0.344936 0.016794 -0.278713
6.02142 6.97630 5.29019 0.196769 -0.004368 -0.032537
3.10345 6.89592 5.30511 -0.176475 -0.138526 0.043604
-----------------------------------------------------------------------------------
total drift: -0.011367 -0.020797 -0.002615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1991646957 eV
energy without entropy= -89.2112104423 energy(sigma->0) = -89.20317994
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.972 0.005 4.215
2 1.233 2.968 0.004 4.205
3 1.236 2.978 0.005 4.219
4 1.250 2.952 0.009 4.211
5 0.675 0.965 0.309 1.948
6 0.668 0.950 0.308 1.926
7 0.679 0.958 0.290 1.927
8 0.661 0.898 0.221 1.780
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 9.15 15.65 1.15 25.96
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.706
User time (sec): 156.818
System time (sec): 0.888
Elapsed time (sec): 157.931
Maximum memory used (kb): 890932.
Average memory used (kb): N/A
Minor page faults: 168346
Major page faults: 0
Voluntary context switches: 3867