iterations/neb0_image04_iter67_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:36:15
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 0.468 0.229 0.483- 5 1.64 6 1.65
2 0.521 0.479 0.402- 6 1.64 8 1.66
3 0.327 0.364 0.673- 7 1.63 5 1.65
4 0.340 0.608 0.577- 18 0.98 7 1.66
5 0.331 0.232 0.574- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.587 0.334 0.438- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.278 0.518 0.701- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.523 0.645 0.405- 16 1.48 17 1.49 15 1.51 2 1.66
9 0.330 0.115 0.665- 5 1.48
10 0.213 0.234 0.482- 5 1.49
11 0.652 0.276 0.318- 6 1.49
12 0.683 0.350 0.550- 6 1.49
13 0.130 0.528 0.702- 7 1.49
14 0.338 0.563 0.829- 7 1.49
15 0.396 0.727 0.393- 8 1.51
16 0.584 0.683 0.276- 8 1.48
17 0.604 0.694 0.520- 8 1.49
18 0.306 0.693 0.543- 4 0.98
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)
0.467691000 0.228759690 0.483340210
0.520525110 0.479393180 0.402438530
0.326985130 0.364228060 0.672792020
0.340084520 0.608151420 0.576848090
0.330634340 0.232415640 0.573813800
0.586638230 0.333602710 0.438149930
0.278353510 0.517616480 0.701043720
0.522891070 0.645374720 0.404873990
0.330318420 0.115183260 0.664925420
0.212985810 0.233980450 0.481931120
0.652115740 0.276182550 0.317633290
0.683317110 0.350011760 0.550376510
0.129637150 0.528171400 0.701595890
0.338202690 0.562799850 0.829484260
0.395994110 0.726801660 0.393397830
0.584111790 0.683328500 0.276048000
0.603689980 0.693695050 0.519775220
0.305910440 0.692821590 0.542590140
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)
0.46769100 0.22875969 0.48334021
0.52052511 0.47939318 0.40243853
0.32698513 0.36422806 0.67279202
0.34008452 0.60815142 0.57684809
0.33063434 0.23241564 0.57381380
0.58663823 0.33360271 0.43814993
0.27835351 0.51761648 0.70104372
0.52289107 0.64537472 0.40487399
0.33031842 0.11518326 0.66492542
0.21298581 0.23398045 0.48193112
0.65211574 0.27618255 0.31763329
0.68331711 0.35001176 0.55037651
0.12963715 0.52817140 0.70159589
0.33820269 0.56279985 0.82948426
0.39599411 0.72680166 0.39339783
0.58411179 0.68332850 0.27604800
0.60368998 0.69369505 0.51977522
0.30591044 0.69282159 0.54259014
position of ions in cartesian coordinates (Angst):
4.67691000 2.28759690 4.83340210
5.20525110 4.79393180 4.02438530
3.26985130 3.64228060 6.72792020
3.40084520 6.08151420 5.76848090
3.30634340 2.32415640 5.73813800
5.86638230 3.33602710 4.38149930
2.78353510 5.17616480 7.01043720
5.22891070 6.45374720 4.04873990
3.30318420 1.15183260 6.64925420
2.12985810 2.33980450 4.81931120
6.52115740 2.76182550 3.17633290
6.83317110 3.50011760 5.50376510
1.29637150 5.28171400 7.01595890
3.38202690 5.62799850 8.29484260
3.95994110 7.26801660 3.93397830
5.84111790 6.83328500 2.76048000
6.03689980 6.93695050 5.19775220
3.05910440 6.92821590 5.42590140
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705069E+03 (-0.1431188E+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 = 1053.56310088
-Hartree energ DENC = -2846.84501069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24897736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01257676
eigenvalues EBANDS = -269.17240151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.50690728 eV
energy without entropy = 370.51948403 energy(sigma->0) = 370.51109953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3663825E+03 (-0.3537454E+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 = 1053.56310088
-Hartree energ DENC = -2846.84501069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24897736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00299400
eigenvalues EBANDS = -635.57051379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.12436575 eV
energy without entropy = 4.12137175 energy(sigma->0) = 4.12336775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9939551E+02 (-0.9907548E+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 = 1053.56310088
-Hartree energ DENC = -2846.84501069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24897736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03070768
eigenvalues EBANDS = -734.99373423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27114101 eV
energy without entropy = -95.30184869 energy(sigma->0) = -95.28137690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4441157E+01 (-0.4429848E+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 = 1053.56310088
-Hartree energ DENC = -2846.84501069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24897736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03775472
eigenvalues EBANDS = -739.44193865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.71229839 eV
energy without entropy = -99.75005311 energy(sigma->0) = -99.72488330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8619678E-01 (-0.8615480E-01)
number of electron 50.0000061 magnetization
augmentation part 2.6709805 magnetization
Broyden mixing:
rms(total) = 0.22135E+01 rms(broyden)= 0.22124E+01
rms(prec ) = 0.27206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -2846.84501069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24897736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03752693
eigenvalues EBANDS = -739.52790765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79849517 eV
energy without entropy = -99.83602211 energy(sigma->0) = -99.81100415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8466837E+01 (-0.2997500E+01)
number of electron 50.0000049 magnetization
augmentation part 2.1166405 magnetization
Broyden mixing:
rms(total) = 0.11547E+01 rms(broyden)= 0.11543E+01
rms(prec ) = 0.12908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -2948.94938768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87386450
PAW double counting = 3093.77774971 -3032.17794367
entropy T*S EENTRO = 0.02601482
eigenvalues EBANDS = -634.08020777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33165801 eV
energy without entropy = -91.35767284 energy(sigma->0) = -91.34032962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8473542E+00 (-0.1732157E+00)
number of electron 50.0000047 magnetization
augmentation part 2.0290458 magnetization
Broyden mixing:
rms(total) = 0.47971E+00 rms(broyden)= 0.47965E+00
rms(prec ) = 0.58892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.1276 1.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -2975.65508278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96251152
PAW double counting = 4701.75013791 -4640.27448713
entropy T*S EENTRO = 0.02335928
eigenvalues EBANDS = -608.48899466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48430379 eV
energy without entropy = -90.50766306 energy(sigma->0) = -90.49209021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4002835E+00 (-0.5639830E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0508798 magnetization
Broyden mixing:
rms(total) = 0.16394E+00 rms(broyden)= 0.16393E+00
rms(prec ) = 0.22911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1823 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -2991.17757149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20775957
PAW double counting = 5413.52049319 -5352.04932691
entropy T*S EENTRO = 0.02126727
eigenvalues EBANDS = -593.80489402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08402031 eV
energy without entropy = -90.10528757 energy(sigma->0) = -90.09110939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9397003E-01 (-0.1338536E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0543688 magnetization
Broyden mixing:
rms(total) = 0.44002E-01 rms(broyden)= 0.43979E-01
rms(prec ) = 0.91965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
2.3925 1.1085 1.1085 1.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3007.38866197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20932080
PAW double counting = 5693.31151534 -5631.89259542
entropy T*S EENTRO = 0.01723929
eigenvalues EBANDS = -578.44512039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99005028 eV
energy without entropy = -90.00728957 energy(sigma->0) = -89.99579671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9974950E-02 (-0.5658520E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0426627 magnetization
Broyden mixing:
rms(total) = 0.34823E-01 rms(broyden)= 0.34807E-01
rms(prec ) = 0.59625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5970
2.3680 2.3680 0.9414 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3017.16475702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60780843
PAW double counting = 5727.48942337 -5666.08560689
entropy T*S EENTRO = 0.01466487
eigenvalues EBANDS = -569.03986016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98007533 eV
energy without entropy = -89.99474020 energy(sigma->0) = -89.98496362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3966215E-02 (-0.1376252E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0491108 magnetization
Broyden mixing:
rms(total) = 0.14195E-01 rms(broyden)= 0.14189E-01
rms(prec ) = 0.32939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
2.6398 2.1597 0.9545 1.3015 1.1729 1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3018.13952371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51381941
PAW double counting = 5653.88177628 -5592.43049526
entropy T*S EENTRO = 0.01476109
eigenvalues EBANDS = -568.02263143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98404154 eV
energy without entropy = -89.99880264 energy(sigma->0) = -89.98896191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1899443E-02 (-0.4020934E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0498645 magnetization
Broyden mixing:
rms(total) = 0.13031E-01 rms(broyden)= 0.13028E-01
rms(prec ) = 0.23976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5911
2.7213 2.7213 0.9396 1.2246 1.2246 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3020.91609397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61010426
PAW double counting = 5666.16006979 -5604.70461912
entropy T*S EENTRO = 0.01452803
eigenvalues EBANDS = -565.34818205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98594098 eV
energy without entropy = -90.00046902 energy(sigma->0) = -89.99078366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3937667E-02 (-0.2422631E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0472801 magnetization
Broyden mixing:
rms(total) = 0.70895E-02 rms(broyden)= 0.70868E-02
rms(prec ) = 0.13975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7520
4.0227 2.5198 2.2406 0.9348 1.0776 1.0776 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3022.35605344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62105569
PAW double counting = 5660.35366253 -5598.89626968
entropy T*S EENTRO = 0.01400189
eigenvalues EBANDS = -563.92452771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98987865 eV
energy without entropy = -90.00388054 energy(sigma->0) = -89.99454595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3283183E-02 (-0.1093132E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0466938 magnetization
Broyden mixing:
rms(total) = 0.58946E-02 rms(broyden)= 0.58931E-02
rms(prec ) = 0.90365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
4.6282 2.4518 2.4076 1.1710 1.1710 1.0946 0.9023 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.66096487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65302679
PAW double counting = 5670.32856289 -5608.86946678
entropy T*S EENTRO = 0.01393917
eigenvalues EBANDS = -562.65651111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99316183 eV
energy without entropy = -90.00710101 energy(sigma->0) = -89.99780823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2367546E-02 (-0.3783197E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0466778 magnetization
Broyden mixing:
rms(total) = 0.30956E-02 rms(broyden)= 0.30948E-02
rms(prec ) = 0.52399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8360
5.6536 2.7000 2.1682 1.6162 1.0830 1.0830 1.1332 1.1332 0.9345 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.92013927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65312470
PAW double counting = 5666.91344091 -5605.45589676
entropy T*S EENTRO = 0.01403298
eigenvalues EBANDS = -562.39834401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99552938 eV
energy without entropy = -90.00956236 energy(sigma->0) = -90.00020704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1538820E-02 (-0.3857558E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0478740 magnetization
Broyden mixing:
rms(total) = 0.28339E-02 rms(broyden)= 0.28318E-02
rms(prec ) = 0.40481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
6.1897 3.1205 2.5085 1.9623 1.0705 1.0705 1.1647 1.1647 1.1424 0.9152
0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.80100173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63761247
PAW double counting = 5662.74276056 -5601.28296923
entropy T*S EENTRO = 0.01409731
eigenvalues EBANDS = -562.50581966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99706820 eV
energy without entropy = -90.01116551 energy(sigma->0) = -90.00176730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.9167390E-03 (-0.1099782E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0479140 magnetization
Broyden mixing:
rms(total) = 0.17415E-02 rms(broyden)= 0.17413E-02
rms(prec ) = 0.22166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
6.8867 3.5255 2.5279 2.2731 1.1034 1.1034 1.4408 1.1259 1.1259 0.8797
0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.84862264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63716371
PAW double counting = 5664.77878468 -5603.31983695
entropy T*S EENTRO = 0.01405018
eigenvalues EBANDS = -562.45777599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99798494 eV
energy without entropy = -90.01203512 energy(sigma->0) = -90.00266833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3265357E-03 (-0.7998428E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0475630 magnetization
Broyden mixing:
rms(total) = 0.85376E-03 rms(broyden)= 0.85260E-03
rms(prec ) = 0.11179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
7.2713 3.8777 2.4904 2.3570 1.7222 1.1102 1.1102 1.1594 1.1594 1.0728
0.9415 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.83806951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63647960
PAW double counting = 5666.51195373 -5605.05345481
entropy T*S EENTRO = 0.01402657
eigenvalues EBANDS = -562.46749912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99831147 eV
energy without entropy = -90.01233804 energy(sigma->0) = -90.00298700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1142767E-03 (-0.1002491E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0474459 magnetization
Broyden mixing:
rms(total) = 0.43182E-03 rms(broyden)= 0.43169E-03
rms(prec ) = 0.57593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0820
7.6855 4.3100 2.6703 2.3585 2.2432 1.5399 1.1165 1.1165 1.1343 1.1343
1.0100 1.0100 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.84372111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63723393
PAW double counting = 5667.24064151 -5605.78229308
entropy T*S EENTRO = 0.01404370
eigenvalues EBANDS = -562.46258277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99842575 eV
energy without entropy = -90.01246945 energy(sigma->0) = -90.00310698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.6325833E-04 (-0.1488611E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0474825 magnetization
Broyden mixing:
rms(total) = 0.37411E-03 rms(broyden)= 0.37380E-03
rms(prec ) = 0.46115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0457
7.7133 4.6286 2.7470 2.5731 2.0416 1.7064 1.1210 1.1210 1.1473 1.1473
1.0366 1.0366 0.9309 0.9309 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.83462469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63691161
PAW double counting = 5666.79756214 -5605.33898192
entropy T*S EENTRO = 0.01405710
eigenvalues EBANDS = -562.47166533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99848901 eV
energy without entropy = -90.01254611 energy(sigma->0) = -90.00317471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1174311E-04 (-0.1964650E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0475145 magnetization
Broyden mixing:
rms(total) = 0.19662E-03 rms(broyden)= 0.19660E-03
rms(prec ) = 0.24843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0390
7.7912 4.8714 2.8716 2.5486 1.9341 1.5397 1.5397 1.1328 1.1328 1.1632
1.1632 1.0962 1.0962 0.9452 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.82532654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63640284
PAW double counting = 5666.43251261 -5604.97383215
entropy T*S EENTRO = 0.01405038
eigenvalues EBANDS = -562.48055996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99850075 eV
energy without entropy = -90.01255113 energy(sigma->0) = -90.00318421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.5771097E-05 (-0.3040900E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0475145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.56310088
-Hartree energ DENC = -3023.82420285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63634066
PAW double counting = 5666.33216304 -5604.87349331
entropy T*S EENTRO = 0.01404051
eigenvalues EBANDS = -562.48160665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99850652 eV
energy without entropy = -90.01254703 energy(sigma->0) = -90.00318669
--------------------------------------------------------------------------------------------------------
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 -79.6146 2 -79.4181 3 -79.7629 4 -79.9516 5 -93.1445
6 -93.0077 7 -93.1856 8 -92.5811 9 -39.6670 10 -39.6753
11 -39.5711 12 -39.5295 13 -39.7945 14 -39.7053 15 -39.5316
16 -39.1097 17 -39.5194 18 -44.1586
E-fermi : -5.5885 XC(G=0): -2.6166 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4494 2.00000
2 -23.9911 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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-16.743 20.544 0.064 0.028 -0.012 -0.080 -0.036 0.015
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0.010 -0.012 -0.040 0.062 -10.320 0.053 -0.082 12.754
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total augmentation occupancy for first ion, spin component: 1
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0.175 0.163 2.284 -0.032 0.079 0.294 -0.020 0.055
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-0.014 -0.006 0.055 -0.084 0.395 0.016 -0.023 0.072
------------------------ 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 -65.27527 1236.60533 -117.76911 -63.89111 -100.72746 -686.65682
Hartree 708.85599 1617.42404 697.55426 -34.93102 -54.65861 -490.31239
E(xc) -204.43461 -203.45567 -204.50945 -0.07570 -0.23389 -0.50697
Local -1231.90271 -3395.65857 -1175.08159 91.48662 146.61105 1164.94467
n-local 15.17336 15.68520 16.54590 -1.34780 0.30288 0.96379
augment 7.93611 5.95153 8.07722 0.64015 0.45695 0.33940
Kinetic 759.88228 711.85384 765.98982 9.21307 7.69868 9.69420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2317868 -4.0612409 -1.6599009 1.0942189 -0.5503996 -1.5341140
in kB -3.5757183 -6.5068281 -2.6594556 1.7531327 -0.8818378 -2.4579227
external PRESSURE = -4.2473340 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.201E+03 0.676E+02 0.510E+02 -.221E+03 -.767E+02 -.392E+01 0.205E+02 0.916E+01 -.969E-04 -.451E-03 -.138E-03
-.503E+02 -.365E+02 0.140E+03 0.376E+02 0.335E+02 -.148E+03 0.126E+02 0.316E+01 0.762E+01 -.235E-03 -.399E-03 -.329E-03
0.498E+02 0.713E+02 -.170E+03 -.405E+02 -.771E+02 0.184E+03 -.930E+01 0.574E+01 -.138E+02 -.462E-03 0.153E-03 -.161E-04
0.444E+02 -.136E+03 -.986E+01 -.200E+02 0.119E+03 -.140E+00 -.245E+02 0.168E+02 0.102E+02 -.890E-03 0.679E-03 0.435E-03
0.115E+03 0.142E+03 -.110E+02 -.117E+03 -.145E+03 0.109E+02 0.231E+01 0.254E+01 0.153E+00 -.165E-03 -.469E-03 -.268E-03
-.173E+03 0.610E+02 0.438E+02 0.176E+03 -.614E+02 -.437E+02 -.374E+01 0.562E+00 -.136E+00 -.251E-03 0.554E-03 -.286E-03
0.109E+03 -.665E+02 -.148E+03 -.111E+03 0.681E+02 0.151E+03 0.194E+01 -.156E+01 -.219E+01 -.621E-03 0.309E-04 0.807E-03
-.521E+02 -.145E+03 0.575E+02 0.560E+02 0.150E+03 -.601E+02 -.387E+01 -.543E+01 0.237E+01 0.664E-04 -.447E-03 -.241E-03
0.947E+01 0.424E+02 -.291E+02 -.947E+01 -.450E+02 0.310E+02 -.567E-02 0.250E+01 -.200E+01 -.457E-04 -.904E-04 -.195E-04
0.457E+02 0.160E+02 0.267E+02 -.481E+02 -.160E+02 -.286E+02 0.246E+01 -.298E-01 0.195E+01 -.468E-04 -.396E-04 -.145E-04
-.326E+02 0.217E+02 0.392E+02 0.339E+02 -.230E+02 -.418E+02 -.140E+01 0.123E+01 0.259E+01 0.357E-04 -.422E-04 -.413E-04
-.465E+02 0.369E+01 -.280E+02 0.486E+02 -.335E+01 0.304E+02 -.203E+01 -.348E+00 -.237E+01 0.620E-04 -.360E-05 -.773E-06
0.506E+02 -.920E+01 -.140E+02 -.538E+02 0.939E+01 0.141E+02 0.313E+01 -.216E+00 -.105E-01 -.234E-04 0.121E-04 0.378E-04
-.680E+01 -.188E+02 -.487E+02 0.806E+01 0.197E+02 0.515E+02 -.130E+01 -.982E+00 -.275E+01 -.518E-04 0.391E-04 0.449E-04
0.209E+02 -.370E+02 0.253E+02 -.230E+02 0.384E+02 -.258E+02 0.232E+01 -.163E+01 0.385E+00 -.336E-04 0.140E-03 -.504E-04
-.211E+02 -.229E+02 0.390E+02 0.228E+02 0.238E+02 -.420E+02 -.124E+01 -.824E+00 0.277E+01 0.293E-04 0.549E-04 -.686E-04
-.350E+02 -.288E+02 -.222E+02 0.367E+02 0.299E+02 0.247E+02 -.170E+01 -.102E+01 -.243E+01 0.280E-04 0.811E-04 0.133E-04
0.451E+02 -.931E+02 0.274E+02 -.479E+02 0.999E+02 -.302E+02 0.267E+01 -.710E+01 0.307E+01 -.297E-03 0.709E-03 -.235E-03
-----------------------------------------------------------------------------------------------
0.256E+02 -.339E+02 -.146E+02 0.000E+00 0.128E-12 0.139E-12 -.256E+02 0.339E+02 0.146E+02 -.300E-02 0.510E-03 -.371E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67691 2.28760 4.83340 -0.008100 0.062172 0.059826
5.20525 4.79393 4.02439 -0.112790 0.159028 -0.076536
3.26985 3.64228 6.72792 -0.030473 -0.040957 -0.002115
3.40085 6.08151 5.76848 -0.152615 0.126532 0.225698
3.30634 2.32416 5.73814 -0.045902 0.047857 0.107093
5.86638 3.33603 4.38150 -0.106774 0.243656 -0.037419
2.78354 5.17616 7.01044 -0.017080 0.098324 0.004140
5.22891 6.45375 4.04874 0.030532 -0.036071 -0.267452
3.30318 1.15183 6.64925 -0.003992 -0.104317 -0.085163
2.12986 2.33980 4.81931 0.026909 -0.002597 0.055486
6.52116 2.76183 3.17633 -0.029445 0.000450 0.005915
6.83317 3.50012 5.50377 0.021172 -0.010926 0.011569
1.29637 5.28171 7.01596 -0.020349 -0.025050 0.035028
3.38203 5.62800 8.29484 -0.044599 -0.088705 0.032825
3.95994 7.26802 3.93398 0.155397 -0.229484 -0.149184
5.84112 6.83329 2.76048 0.450604 0.043630 -0.250125
6.03690 6.93695 5.19775 0.022238 0.064894 0.030616
3.05910 6.92822 5.42590 -0.134733 -0.308436 0.299798
-----------------------------------------------------------------------------------
total drift: 0.013407 0.013498 -0.014065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9985065240 eV
energy without entropy= -90.0125470296 energy(sigma->0) = -90.00318669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.967 0.005 4.211
2 1.231 2.974 0.004 4.210
3 1.234 2.978 0.005 4.217
4 1.243 2.962 0.009 4.214
5 0.672 0.954 0.304 1.930
6 0.670 0.954 0.306 1.930
7 0.673 0.962 0.302 1.937
8 0.679 0.958 0.208 1.846
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.302
User time (sec): 158.454
System time (sec): 0.848
Elapsed time (sec): 159.469
Maximum memory used (kb): 890508.
Average memory used (kb): N/A
Minor page faults: 120088
Major page faults: 0
Voluntary context switches: 5112