iterations/neb0_image09_iter173_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 04:33:26
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 0.217 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.65
3 0.323 0.349 0.678- 5 1.65 7 1.65
4 0.374 0.578 0.543- 7 1.64 8 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.355 0.568 0.799- 7 1.49
15 0.319 0.904 0.424- 18 0.76
16 0.474 0.677 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.289 0.856 0.475- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472152240 0.216888560 0.493912620
0.567590750 0.452445170 0.400635810
0.323218630 0.349203810 0.678269590
0.374137610 0.578417780 0.542768780
0.333696640 0.215631180 0.582668720
0.605599250 0.298489390 0.444526220
0.299151950 0.512193830 0.672822460
0.510241560 0.597646910 0.451729000
0.335814990 0.096899080 0.671718160
0.218325800 0.212941610 0.488357390
0.659462050 0.229230390 0.325032130
0.704448680 0.302240560 0.556195490
0.153835420 0.540529560 0.658893440
0.355265080 0.568388620 0.798583310
0.319397140 0.903583570 0.424446500
0.473989430 0.676967420 0.331807750
0.614701940 0.665232200 0.533716190
0.289056940 0.855588300 0.474974160
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)
0.47215224 0.21688856 0.49391262
0.56759075 0.45244517 0.40063581
0.32321863 0.34920381 0.67826959
0.37413761 0.57841778 0.54276878
0.33369664 0.21563118 0.58266872
0.60559925 0.29848939 0.44452622
0.29915195 0.51219383 0.67282246
0.51024156 0.59764691 0.45172900
0.33581499 0.09689908 0.67171816
0.21832580 0.21294161 0.48835739
0.65946205 0.22923039 0.32503213
0.70444868 0.30224056 0.55619549
0.15383542 0.54052956 0.65889344
0.35526508 0.56838862 0.79858331
0.31939714 0.90358357 0.42444650
0.47398943 0.67696742 0.33180775
0.61470194 0.66523220 0.53371619
0.28905694 0.85558830 0.47497416
position of ions in cartesian coordinates (Angst):
4.72152240 2.16888560 4.93912620
5.67590750 4.52445170 4.00635810
3.23218630 3.49203810 6.78269590
3.74137610 5.78417780 5.42768780
3.33696640 2.15631180 5.82668720
6.05599250 2.98489390 4.44526220
2.99151950 5.12193830 6.72822460
5.10241560 5.97646910 4.51729000
3.35814990 0.96899080 6.71718160
2.18325800 2.12941610 4.88357390
6.59462050 2.29230390 3.25032130
7.04448680 3.02240560 5.56195490
1.53835420 5.40529560 6.58893440
3.55265080 5.68388620 7.98583310
3.19397140 9.03583570 4.24446500
4.73989430 6.76967420 3.31807750
6.14701940 6.65232200 5.33716190
2.89056940 8.55588300 4.74974160
--------------------------------------------------------------------------------------------------------
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 1337
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 : 624
total energy-change (2. order) : 0.3739848E+03 (-0.1427933E+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 = 1067.44414344
-Hartree energ DENC = -2859.26862558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01919048
eigenvalues EBANDS = -266.97678385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.98478031 eV
energy without entropy = 373.96558983 energy(sigma->0) = 373.97838349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707285E+03 (-0.3579787E+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 = 1067.44414344
-Hartree energ DENC = -2859.26862558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146020
eigenvalues EBANDS = -637.68755992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25627397 eV
energy without entropy = 3.25481377 energy(sigma->0) = 3.25578723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9975512E+02 (-0.9942264E+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 = 1067.44414344
-Hartree energ DENC = -2859.26862558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01452571
eigenvalues EBANDS = -737.45574916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49884977 eV
energy without entropy = -96.51337547 energy(sigma->0) = -96.50369167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4726080E+01 (-0.4715118E+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 = 1067.44414344
-Hartree energ DENC = -2859.26862558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01839698
eigenvalues EBANDS = -742.18570027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22492960 eV
energy without entropy = -101.24332658 energy(sigma->0) = -101.23106193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9437408E-01 (-0.9433260E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6989026 magnetization
Broyden mixing:
rms(total) = 0.22662E+01 rms(broyden)= 0.22653E+01
rms(prec ) = 0.27693E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -2859.26862558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04203783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01804241
eigenvalues EBANDS = -742.27971978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31930368 eV
energy without entropy = -101.33734609 energy(sigma->0) = -101.32531782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8649912E+01 (-0.3089959E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1304738 magnetization
Broyden mixing:
rms(total) = 0.11890E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -2961.14602948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87405582
PAW double counting = 3153.51147018 -3091.90091511
entropy T*S EENTRO = 0.01800040
eigenvalues EBANDS = -637.10526845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66939201 eV
energy without entropy = -92.68739241 energy(sigma->0) = -92.67539214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8629411E+00 (-0.1714929E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0445816 magnetization
Broyden mixing:
rms(total) = 0.47923E+00 rms(broyden)= 0.47916E+00
rms(prec ) = 0.58287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1142 1.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -2987.42101109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04829768
PAW double counting = 4865.22759748 -4803.74095177
entropy T*S EENTRO = 0.01575615
eigenvalues EBANDS = -612.01543397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80645087 eV
energy without entropy = -91.82220702 energy(sigma->0) = -91.81170292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3745550E+00 (-0.5437468E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0635669 magnetization
Broyden mixing:
rms(total) = 0.16279E+00 rms(broyden)= 0.16277E+00
rms(prec ) = 0.22168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1942 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3002.99514606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34923846
PAW double counting = 5633.12556229 -5571.65007493
entropy T*S EENTRO = 0.01435668
eigenvalues EBANDS = -597.35512692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43189584 eV
energy without entropy = -91.44625252 energy(sigma->0) = -91.43668140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8145321E-01 (-0.1312062E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0656724 magnetization
Broyden mixing:
rms(total) = 0.42239E-01 rms(broyden)= 0.42219E-01
rms(prec ) = 0.85085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
2.4291 1.0962 1.0962 1.6664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3018.73548572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35289408
PAW double counting = 5933.72447222 -5872.30226395
entropy T*S EENTRO = 0.01432889
eigenvalues EBANDS = -582.48368278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35044262 eV
energy without entropy = -91.36477151 energy(sigma->0) = -91.35521892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8308752E-02 (-0.4344459E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0552198 magnetization
Broyden mixing:
rms(total) = 0.29778E-01 rms(broyden)= 0.29766E-01
rms(prec ) = 0.52888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
2.4734 2.4734 0.9482 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3028.42967676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73403246
PAW double counting = 5946.61413851 -5885.20671396
entropy T*S EENTRO = 0.01470481
eigenvalues EBANDS = -573.14791357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34213387 eV
energy without entropy = -91.35683868 energy(sigma->0) = -91.34703548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4336019E-02 (-0.1152493E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0619847 magnetization
Broyden mixing:
rms(total) = 0.13262E-01 rms(broyden)= 0.13255E-01
rms(prec ) = 0.29286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
2.7863 1.9180 1.9180 0.9545 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3029.79556636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65186585
PAW double counting = 5869.42717774 -5807.97441986
entropy T*S EENTRO = 0.01465257
eigenvalues EBANDS = -571.74947447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34646989 eV
energy without entropy = -91.36112247 energy(sigma->0) = -91.35135408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3160025E-02 (-0.2775466E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0622635 magnetization
Broyden mixing:
rms(total) = 0.10137E-01 rms(broyden)= 0.10136E-01
rms(prec ) = 0.18628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
3.5912 2.5455 2.0023 0.9907 0.9907 1.1434 1.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3032.80836294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75070719
PAW double counting = 5885.03863823 -5823.58283343
entropy T*S EENTRO = 0.01461293
eigenvalues EBANDS = -568.84168652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34962992 eV
energy without entropy = -91.36424285 energy(sigma->0) = -91.35450089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3536732E-02 (-0.1102070E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0607568 magnetization
Broyden mixing:
rms(total) = 0.47287E-02 rms(broyden)= 0.47272E-02
rms(prec ) = 0.92380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
4.1815 2.5259 2.1423 1.5249 0.9427 1.0734 1.1755 1.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3034.30822158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75849482
PAW double counting = 5881.49347066 -5820.03652051
entropy T*S EENTRO = 0.01465041
eigenvalues EBANDS = -567.35433508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35316665 eV
energy without entropy = -91.36781706 energy(sigma->0) = -91.35805012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3649302E-02 (-0.9033385E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0598908 magnetization
Broyden mixing:
rms(total) = 0.38779E-02 rms(broyden)= 0.38750E-02
rms(prec ) = 0.60635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
5.2907 2.6289 2.3124 1.4414 0.9109 1.0612 1.0612 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.01869566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76776658
PAW double counting = 5889.90445660 -5828.45012915
entropy T*S EENTRO = 0.01470319
eigenvalues EBANDS = -566.65421215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35681595 eV
energy without entropy = -91.37151914 energy(sigma->0) = -91.36171701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9507776E-03 (-0.1444356E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0594880 magnetization
Broyden mixing:
rms(total) = 0.35311E-02 rms(broyden)= 0.35306E-02
rms(prec ) = 0.50576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
5.9358 2.7474 2.3073 1.8078 0.9401 0.9401 1.1191 1.1191 1.1462 1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.18905798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77280946
PAW double counting = 5891.79189045 -5830.33865050
entropy T*S EENTRO = 0.01468121
eigenvalues EBANDS = -566.48873400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35776673 eV
energy without entropy = -91.37244794 energy(sigma->0) = -91.36266046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1339301E-02 (-0.3572347E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0603596 magnetization
Broyden mixing:
rms(total) = 0.18876E-02 rms(broyden)= 0.18846E-02
rms(prec ) = 0.28039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0095
6.9040 3.1928 2.5434 1.9872 1.1615 1.1615 1.2442 0.9567 0.9567 0.9985
0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.08868927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76187397
PAW double counting = 5886.82658329 -5825.37131524
entropy T*S EENTRO = 0.01465002
eigenvalues EBANDS = -566.58150344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35910603 eV
energy without entropy = -91.37375605 energy(sigma->0) = -91.36398937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5215969E-03 (-0.7374343E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0606447 magnetization
Broyden mixing:
rms(total) = 0.13727E-02 rms(broyden)= 0.13722E-02
rms(prec ) = 0.18282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
7.0102 3.2975 2.5453 2.1712 1.4844 1.1392 1.1392 0.9127 0.9729 0.9729
1.0117 1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.05375681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75863789
PAW double counting = 5886.33235741 -5824.87683016
entropy T*S EENTRO = 0.01465982
eigenvalues EBANDS = -566.61399041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35962763 eV
energy without entropy = -91.37428745 energy(sigma->0) = -91.36451423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2427006E-03 (-0.5089598E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0605422 magnetization
Broyden mixing:
rms(total) = 0.99803E-03 rms(broyden)= 0.99734E-03
rms(prec ) = 0.12498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.2167 3.8212 2.5380 2.3714 1.7023 1.1303 1.1303 1.0688 1.0688 0.9282
0.9282 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.02423934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75712719
PAW double counting = 5885.80859467 -5824.35300927
entropy T*S EENTRO = 0.01466725
eigenvalues EBANDS = -566.64230547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35987033 eV
energy without entropy = -91.37453758 energy(sigma->0) = -91.36475941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9723243E-04 (-0.9661034E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0603942 magnetization
Broyden mixing:
rms(total) = 0.53573E-03 rms(broyden)= 0.53561E-03
rms(prec ) = 0.69525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0384
7.5701 4.3653 2.7868 2.3905 1.9030 1.0009 1.0009 1.1727 1.1727 0.9604
1.0060 1.0060 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.03440349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75807131
PAW double counting = 5886.53232150 -5825.07700781
entropy T*S EENTRO = 0.01466827
eigenvalues EBANDS = -566.63291198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35996756 eV
energy without entropy = -91.37463583 energy(sigma->0) = -91.36485698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4764121E-04 (-0.7976325E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0602522 magnetization
Broyden mixing:
rms(total) = 0.24240E-03 rms(broyden)= 0.24210E-03
rms(prec ) = 0.33101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0839
7.8401 4.7798 2.7389 2.7389 1.9635 1.9576 1.0121 1.0121 1.1375 1.1375
1.0526 1.0526 0.9191 0.9582 0.9582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.04539455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75905363
PAW double counting = 5886.83813309 -5825.38303341
entropy T*S EENTRO = 0.01466629
eigenvalues EBANDS = -566.62273488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36001520 eV
energy without entropy = -91.37468149 energy(sigma->0) = -91.36490396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2115436E-04 (-0.4816091E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0602912 magnetization
Broyden mixing:
rms(total) = 0.19502E-03 rms(broyden)= 0.19481E-03
rms(prec ) = 0.24239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0440
7.9251 4.8980 2.8039 2.8039 2.1742 1.7784 1.0132 1.0132 1.1442 1.1442
1.0605 1.0605 0.9317 0.9317 1.0107 1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.03477186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75847938
PAW double counting = 5886.59176046 -5825.13652177
entropy T*S EENTRO = 0.01466301
eigenvalues EBANDS = -566.63294022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36003635 eV
energy without entropy = -91.37469936 energy(sigma->0) = -91.36492402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2737216E-05 (-0.8706917E-07)
number of electron 49.9999983 magnetization
augmentation part 2.0602912 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.44414344
-Hartree energ DENC = -3035.03616016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75859144
PAW double counting = 5886.59905944 -5825.14378597
entropy T*S EENTRO = 0.01466353
eigenvalues EBANDS = -566.63170201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36003909 eV
energy without entropy = -91.37470262 energy(sigma->0) = -91.36492693
--------------------------------------------------------------------------------------------------------
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 -79.6937 2 -79.7164 3 -79.7153 4 -79.7599 5 -93.1377
6 -93.1377 7 -93.1674 8 -93.1645 9 -39.6783 10 -39.6477
11 -39.6956 12 -39.6425 13 -39.6964 14 -39.6994 15 -40.3656
16 -39.7006 17 -39.6699 18 -40.3713
E-fermi : -5.7248 XC(G=0): -2.6016 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3181 2.00000
2 -23.7973 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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--------------------------------------------------------------------------------------------------------
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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-16.764 20.570 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.247 0.013 -0.038 12.657 -0.018 0.050
-0.019 0.024 0.013 -10.254 0.065 -0.018 12.666 -0.087
0.002 -0.002 -0.038 0.065 -10.347 0.050 -0.087 12.791
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0.024 -0.030 -0.018 12.666 -0.087 0.024 -15.566 0.116
-0.002 0.003 0.050 -0.087 12.791 -0.068 0.116 -15.734
total augmentation occupancy for first ion, spin component: 1
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0.135 0.125 2.261 -0.030 0.075 0.276 -0.019 0.051
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-0.002 -0.001 0.051 -0.088 0.414 0.015 -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 107.20518 1218.74096 -258.50411 -42.68165 -48.02275 -737.97777
Hartree 810.10934 1672.02513 552.89962 -36.32175 -29.95880 -476.46462
E(xc) -204.52645 -203.95907 -204.70425 0.03128 -0.11362 -0.67710
Local -1496.90005 -3449.80762 -881.69234 80.51039 73.83426 1188.52346
n-local 14.97694 14.41038 15.16630 -0.35829 0.32921 1.01153
augment 7.63405 6.97099 7.90474 0.01551 0.06727 0.79794
Kinetic 750.73806 731.22871 758.17005 -1.27710 4.07612 24.81716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2298660 -2.8574626 -3.2269373 -0.0816007 0.2116906 0.0305960
in kB -5.1748182 -4.5781618 -5.1701258 -0.1307388 0.3391658 0.0490202
external PRESSURE = -4.9743686 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.183E+03 0.577E+02 0.352E+02 -.199E+03 -.654E+02 -.780E+00 0.157E+02 0.776E+01 0.115E-03 0.658E-04 0.151E-03
-.124E+03 -.442E+02 0.166E+03 0.128E+03 0.456E+02 -.185E+03 -.370E+01 -.147E+01 0.189E+02 0.115E-03 0.249E-03 -.356E-03
0.800E+02 0.580E+02 -.191E+03 -.773E+02 -.636E+02 0.211E+03 -.268E+01 0.573E+01 -.198E+02 -.676E-04 0.330E-05 0.588E-03
0.883E+02 -.156E+03 0.159E+02 -.100E+03 0.165E+03 -.241E+02 0.119E+02 -.932E+01 0.812E+01 -.101E-03 0.328E-03 0.250E-04
0.113E+03 0.140E+03 -.177E+02 -.115E+03 -.142E+03 0.177E+02 0.268E+01 0.225E+01 0.107E-01 -.726E-03 0.296E-03 0.791E-03
-.167E+03 0.794E+02 0.400E+02 0.170E+03 -.807E+02 -.399E+02 -.324E+01 0.131E+01 -.106E+00 0.592E-03 0.713E-03 -.335E-03
0.107E+03 -.910E+02 -.130E+03 -.109E+03 0.927E+02 0.133E+03 0.175E+01 -.177E+01 -.220E+01 0.193E-03 -.242E-03 -.748E-04
-.751E+02 -.155E+03 0.577E+02 0.770E+02 0.158E+03 -.584E+02 -.194E+01 -.303E+01 0.783E+00 -.149E-03 -.226E-03 0.259E-04
0.883E+01 0.412E+02 -.306E+02 -.878E+01 -.437E+02 0.326E+02 -.482E-01 0.258E+01 -.193E+01 -.524E-04 -.421E-04 0.614E-04
0.454E+02 0.155E+02 0.266E+02 -.478E+02 -.156E+02 -.286E+02 0.244E+01 0.646E-01 0.200E+01 -.653E-04 -.292E-05 0.287E-04
-.294E+02 0.261E+02 0.394E+02 0.306E+02 -.276E+02 -.420E+02 -.117E+01 0.151E+01 0.261E+01 0.502E-04 0.150E-05 -.647E-04
-.454E+02 0.824E+01 -.283E+02 0.475E+02 -.816E+01 0.307E+02 -.208E+01 -.691E-01 -.235E+01 0.598E-04 0.346E-04 0.294E-04
0.509E+02 -.163E+02 -.861E+01 -.540E+02 0.169E+02 0.831E+01 0.311E+01 -.606E+00 0.301E+00 0.760E-05 -.900E-05 0.387E-04
-.589E+01 -.240E+02 -.486E+02 0.709E+01 0.252E+02 0.513E+02 -.120E+01 -.120E+01 -.270E+01 0.473E-05 0.670E-05 0.219E-04
0.140E+01 -.129E+02 0.229E+02 0.432E+00 0.158E+02 -.260E+02 -.196E+01 -.309E+01 0.329E+01 0.132E-04 -.390E-04 0.438E-04
0.280E+01 -.325E+02 0.423E+02 -.360E+01 0.342E+02 -.449E+02 0.795E+00 -.173E+01 0.262E+01 0.113E-04 0.128E-04 -.113E-04
-.392E+02 -.327E+02 -.186E+02 0.415E+02 0.341E+02 0.203E+02 -.221E+01 -.144E+01 -.173E+01 -.361E-04 0.534E-06 -.318E-05
0.202E+02 0.423E+01 -.725E+01 -.221E+02 -.716E+01 0.103E+02 0.197E+01 0.313E+01 -.327E+01 0.509E-04 0.148E-04 0.651E-05
-----------------------------------------------------------------------------------------------
-.368E+01 -.859E+01 -.123E+02 0.533E-13 0.693E-13 0.746E-13 0.367E+01 0.858E+01 0.123E+02 0.147E-04 0.117E-02 0.966E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72152 2.16889 4.93913 -0.085298 -0.032543 0.052297
5.67591 4.52445 4.00636 0.006975 -0.040184 0.009273
3.23219 3.49204 6.78270 0.008269 0.099751 -0.014641
3.74138 5.78418 5.42769 0.111373 0.037546 -0.103133
3.33697 2.15631 5.82669 0.038092 -0.036236 -0.044898
6.05599 2.98489 4.44526 0.007569 0.013067 -0.003175
2.99152 5.12194 6.72822 -0.026274 -0.080502 0.062392
5.10242 5.97647 4.51729 -0.064715 0.008601 0.079554
3.35815 0.96899 6.71718 0.004769 0.008713 0.004643
2.18326 2.12942 4.88357 0.008646 -0.014909 0.004690
6.59462 2.29230 3.25032 0.009155 -0.003048 -0.022345
7.04449 3.02241 5.56195 -0.005784 0.010193 -0.013271
1.53835 5.40530 6.58893 -0.000075 0.006597 -0.001654
3.55265 5.68389 7.98583 0.004098 0.011043 -0.011179
3.19397 9.03584 4.24447 -0.123169 -0.167670 0.188024
4.73989 6.76967 3.31808 -0.002857 -0.020012 -0.007421
6.14702 6.65232 5.33716 -0.000754 0.002700 0.017655
2.89057 8.55588 4.74974 0.109979 0.196893 -0.196811
-----------------------------------------------------------------------------------
total drift: -0.010489 -0.008873 0.013265
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3600390920 eV
energy without entropy= -91.3747026191 energy(sigma->0) = -91.36492693
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.211
4 1.235 2.975 0.005 4.215
5 0.672 0.955 0.304 1.932
6 0.672 0.957 0.307 1.935
7 0.673 0.956 0.305 1.934
8 0.672 0.954 0.304 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 159.086
User time (sec): 158.246
System time (sec): 0.840
Elapsed time (sec): 159.624
Maximum memory used (kb): 884632.
Average memory used (kb): N/A
Minor page faults: 153157
Major page faults: 0
Voluntary context switches: 3995