./iterations/neb0_image06_iter197_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 05:41:03
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 0.475 0.226 0.486- 5 1.64 6 1.65
2 0.571 0.476 0.465- 6 1.63 8 1.64
3 0.304 0.353 0.652- 5 1.64 7 1.64
4 0.330 0.578 0.507- 7 1.66 8 1.71
5 0.331 0.216 0.566- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.608 0.317 0.458- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.286 0.516 0.654- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.486 0.614 0.446- 16 1.48 17 1.50 2 1.64 4 1.71
9 0.336 0.104 0.663- 5 1.49
10 0.224 0.202 0.465- 5 1.48
11 0.656 0.288 0.320- 6 1.49
12 0.712 0.295 0.562- 6 1.49
13 0.145 0.547 0.693- 7 1.50
14 0.380 0.579 0.751- 7 1.49
15 0.389 0.809 0.530- 18 0.76
16 0.469 0.658 0.306- 8 1.48
17 0.584 0.710 0.506- 8 1.50
18 0.323 0.784 0.502- 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)
0.474555950 0.225719910 0.485959410
0.570913130 0.475782440 0.464885680
0.303674790 0.352956470 0.652250160
0.330253400 0.577627580 0.506510300
0.331463060 0.216435790 0.565930380
0.608143610 0.317411890 0.457538420
0.286154040 0.516097180 0.653939120
0.485693180 0.614182440 0.446473370
0.335776800 0.103822480 0.662901680
0.224318290 0.201874980 0.464533520
0.655988300 0.288374760 0.319517910
0.711978370 0.294538910 0.562475750
0.144842570 0.547290810 0.693210780
0.380240690 0.578954480 0.750811650
0.389168980 0.809466820 0.530270310
0.469294900 0.657764350 0.305827520
0.584457100 0.709868930 0.506440240
0.323168770 0.784347660 0.501581880
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)
0.47455595 0.22571991 0.48595941
0.57091313 0.47578244 0.46488568
0.30367479 0.35295647 0.65225016
0.33025340 0.57762758 0.50651030
0.33146306 0.21643579 0.56593038
0.60814361 0.31741189 0.45753842
0.28615404 0.51609718 0.65393912
0.48569318 0.61418244 0.44647337
0.33577680 0.10382248 0.66290168
0.22431829 0.20187498 0.46453352
0.65598830 0.28837476 0.31951791
0.71197837 0.29453891 0.56247575
0.14484257 0.54729081 0.69321078
0.38024069 0.57895448 0.75081165
0.38916898 0.80946682 0.53027031
0.46929490 0.65776435 0.30582752
0.58445710 0.70986893 0.50644024
0.32316877 0.78434766 0.50158188
position of ions in cartesian coordinates (Angst):
4.74555950 2.25719910 4.85959410
5.70913130 4.75782440 4.64885680
3.03674790 3.52956470 6.52250160
3.30253400 5.77627580 5.06510300
3.31463060 2.16435790 5.65930380
6.08143610 3.17411890 4.57538420
2.86154040 5.16097180 6.53939120
4.85693180 6.14182440 4.46473370
3.35776800 1.03822480 6.62901680
2.24318290 2.01874980 4.64533520
6.55988300 2.88374760 3.19517910
7.11978370 2.94538910 5.62475750
1.44842570 5.47290810 6.93210780
3.80240690 5.78954480 7.50811650
3.89168980 8.09466820 5.30270310
4.69294900 6.57764350 3.05827520
5.84457100 7.09868930 5.06440240
3.23168770 7.84347660 5.01581880
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4066 (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 : 640
total energy-change (2. order) : 0.3709154E+03 (-0.1434690E+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 = 1150.58893979
-Hartree energ DENC = -2942.02870651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42632758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00705733
eigenvalues EBANDS = -270.78887797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.91544355 eV
energy without entropy = 370.92250088 energy(sigma->0) = 370.91779599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663920E+03 (-0.3543042E+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 = 1150.58893979
-Hartree energ DENC = -2942.02870651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42632758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00445754
eigenvalues EBANDS = -637.19235634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.52348004 eV
energy without entropy = 4.51902250 energy(sigma->0) = 4.52199419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1002713E+03 (-0.9993775E+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 = 1150.58893979
-Hartree energ DENC = -2942.02870651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42632758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01675155
eigenvalues EBANDS = -737.47597016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74783976 eV
energy without entropy = -95.76459131 energy(sigma->0) = -95.75342361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4691929E+01 (-0.4678033E+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 = 1150.58893979
-Hartree energ DENC = -2942.02870651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42632758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02450931
eigenvalues EBANDS = -742.17565695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43976879 eV
energy without entropy = -100.46427810 energy(sigma->0) = -100.44793856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9549024E-01 (-0.9543561E-01)
number of electron 49.9999873 magnetization
augmentation part 2.6959239 magnetization
Broyden mixing:
rms(total) = 0.22574E+01 rms(broyden)= 0.22565E+01
rms(prec ) = 0.27596E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -2942.02870651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42632758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02410295
eigenvalues EBANDS = -742.27074084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.53525904 eV
energy without entropy = -100.55936199 energy(sigma->0) = -100.54329335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8588414E+01 (-0.3065156E+01)
number of electron 49.9999892 magnetization
augmentation part 2.1306691 magnetization
Broyden mixing:
rms(total) = 0.11790E+01 rms(broyden)= 0.11787E+01
rms(prec ) = 0.13107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3043.91716000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14891641
PAW double counting = 3138.77934060 -3077.15200235
entropy T*S EENTRO = 0.02120104
eigenvalues EBANDS = -637.05123140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.94684472 eV
energy without entropy = -91.96804576 energy(sigma->0) = -91.95391174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8262720E+00 (-0.1773280E+00)
number of electron 49.9999894 magnetization
augmentation part 2.0394911 magnetization
Broyden mixing:
rms(total) = 0.48032E+00 rms(broyden)= 0.48025E+00
rms(prec ) = 0.58552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.1277 1.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3070.97813701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27963025
PAW double counting = 4829.71454274 -4768.21236018
entropy T*S EENTRO = 0.01837928
eigenvalues EBANDS = -611.16671881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12057274 eV
energy without entropy = -91.13895202 energy(sigma->0) = -91.12669917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769792E+00 (-0.5438359E-01)
number of electron 49.9999893 magnetization
augmentation part 2.0618801 magnetization
Broyden mixing:
rms(total) = 0.16668E+00 rms(broyden)= 0.16667E+00
rms(prec ) = 0.22848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1893 1.1078 1.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3086.46570173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50947326
PAW double counting = 5556.32116778 -5494.81887554
entropy T*S EENTRO = 0.01606971
eigenvalues EBANDS = -596.52981803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74359356 eV
energy without entropy = -90.75966327 energy(sigma->0) = -90.74895013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9131165E-01 (-0.1302966E-01)
number of electron 49.9999893 magnetization
augmentation part 2.0626099 magnetization
Broyden mixing:
rms(total) = 0.42278E-01 rms(broyden)= 0.42255E-01
rms(prec ) = 0.87375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.3923 1.0883 1.0883 1.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3103.01648793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52834792
PAW double counting = 5860.26870919 -5798.82327330
entropy T*S EENTRO = 0.01549123
eigenvalues EBANDS = -580.84916000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65228191 eV
energy without entropy = -90.66777314 energy(sigma->0) = -90.65744565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1035006E-01 (-0.3805587E-02)
number of electron 49.9999894 magnetization
augmentation part 2.0539467 magnetization
Broyden mixing:
rms(total) = 0.28691E-01 rms(broyden)= 0.28681E-01
rms(prec ) = 0.54386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
2.5108 2.5108 0.9579 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3112.25475371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88467651
PAW double counting = 5873.88551146 -5812.45070589
entropy T*S EENTRO = 0.01566944
eigenvalues EBANDS = -571.94642065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64193185 eV
energy without entropy = -90.65760130 energy(sigma->0) = -90.64715500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4280490E-02 (-0.1004496E-02)
number of electron 49.9999893 magnetization
augmentation part 2.0599238 magnetization
Broyden mixing:
rms(total) = 0.15047E-01 rms(broyden)= 0.15039E-01
rms(prec ) = 0.30752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
2.7048 2.0378 1.5335 0.9789 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3114.84968790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84286415
PAW double counting = 5791.91723207 -5730.43898490
entropy T*S EENTRO = 0.01578229
eigenvalues EBANDS = -569.35750904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64621234 eV
energy without entropy = -90.66199464 energy(sigma->0) = -90.65147311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2477541E-02 (-0.2187805E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0582555 magnetization
Broyden mixing:
rms(total) = 0.86402E-02 rms(broyden)= 0.86390E-02
rms(prec ) = 0.19774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
3.6606 2.5739 1.9721 0.9815 1.0526 1.1256 1.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3117.46502317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93939513
PAW double counting = 5815.42372170 -5753.94777988
entropy T*S EENTRO = 0.01566419
eigenvalues EBANDS = -566.83875884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64868988 eV
energy without entropy = -90.66435407 energy(sigma->0) = -90.65391128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4323666E-02 (-0.1875317E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0583782 magnetization
Broyden mixing:
rms(total) = 0.64794E-02 rms(broyden)= 0.64773E-02
rms(prec ) = 0.11058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
3.6144 2.3258 2.3258 0.9360 1.1121 1.1121 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3119.31895772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94295215
PAW double counting = 5804.97282824 -5743.48727985
entropy T*S EENTRO = 0.01561096
eigenvalues EBANDS = -565.00225831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65301355 eV
energy without entropy = -90.66862451 energy(sigma->0) = -90.65821720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2443441E-02 (-0.5660467E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0579410 magnetization
Broyden mixing:
rms(total) = 0.30299E-02 rms(broyden)= 0.30277E-02
rms(prec ) = 0.65874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8469
5.0994 2.6344 2.2810 0.9176 1.1797 1.1422 1.1422 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3119.83899191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95499704
PAW double counting = 5811.52233969 -5750.03973615
entropy T*S EENTRO = 0.01573793
eigenvalues EBANDS = -564.49389458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65545699 eV
energy without entropy = -90.67119492 energy(sigma->0) = -90.66070297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.2687337E-02 (-0.4249637E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0572682 magnetization
Broyden mixing:
rms(total) = 0.34853E-02 rms(broyden)= 0.34839E-02
rms(prec ) = 0.51782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
5.9045 2.7574 2.3413 1.8223 1.1015 1.1015 0.9455 0.9455 0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3120.28376842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95870040
PAW double counting = 5815.22522989 -5753.74501732
entropy T*S EENTRO = 0.01576665
eigenvalues EBANDS = -564.05314651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65814433 eV
energy without entropy = -90.67391098 energy(sigma->0) = -90.66339988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1258735E-02 (-0.1375883E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0573419 magnetization
Broyden mixing:
rms(total) = 0.18148E-02 rms(broyden)= 0.18145E-02
rms(prec ) = 0.28244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0283
6.8996 3.2626 2.5715 1.9714 1.0716 1.0716 1.2961 1.1522 1.1522 0.9142
0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3120.30509206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95369478
PAW double counting = 5814.55433422 -5753.07384161
entropy T*S EENTRO = 0.01571927
eigenvalues EBANDS = -564.02830865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65940306 eV
energy without entropy = -90.67512233 energy(sigma->0) = -90.66464282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.8752853E-03 (-0.2072153E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0579982 magnetization
Broyden mixing:
rms(total) = 0.17716E-02 rms(broyden)= 0.17701E-02
rms(prec ) = 0.22962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.1447 3.5775 2.5737 2.1476 1.6629 1.0381 1.0381 1.1362 1.1362 0.9746
0.9746 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3120.17272020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94545288
PAW double counting = 5812.28536066 -5750.80313269
entropy T*S EENTRO = 0.01567863
eigenvalues EBANDS = -564.15500862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66027835 eV
energy without entropy = -90.67595697 energy(sigma->0) = -90.66550456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2255221E-03 (-0.3788594E-05)
number of electron 49.9999894 magnetization
augmentation part 2.0577133 magnetization
Broyden mixing:
rms(total) = 0.86964E-03 rms(broyden)= 0.86937E-03
rms(prec ) = 0.11043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.3141 3.9023 2.4926 2.4926 1.7044 1.0968 1.0968 1.1268 1.1268 1.0219
1.0219 0.9145 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3120.17750962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94608137
PAW double counting = 5811.76925139 -5750.28730053
entropy T*S EENTRO = 0.01570993
eigenvalues EBANDS = -564.15082738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66050387 eV
energy without entropy = -90.67621380 energy(sigma->0) = -90.66574051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.7229716E-04 (-0.1956370E-05)
number of electron 49.9999894 magnetization
augmentation part 2.0576867 magnetization
Broyden mixing:
rms(total) = 0.46186E-03 rms(broyden)= 0.46136E-03
rms(prec ) = 0.61559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
7.5323 4.1117 2.5855 2.3809 1.8278 1.1344 1.1344 1.0020 1.0020 0.9014
1.0567 1.0567 1.0004 1.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3120.16086175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94517878
PAW double counting = 5811.47380649 -5749.99164758
entropy T*S EENTRO = 0.01572038
eigenvalues EBANDS = -564.16686346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66057617 eV
energy without entropy = -90.67629655 energy(sigma->0) = -90.66581629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.3989596E-04 (-0.7131746E-06)
number of electron 49.9999894 magnetization
augmentation part 2.0576713 magnetization
Broyden mixing:
rms(total) = 0.34831E-03 rms(broyden)= 0.34815E-03
rms(prec ) = 0.46913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0038
7.7417 4.5571 2.6697 2.6697 1.7754 1.5207 1.0993 1.0993 1.1447 1.1447
0.9693 0.9207 0.9207 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3120.16270827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94567828
PAW double counting = 5812.00290600 -5750.52092962
entropy T*S EENTRO = 0.01571336
eigenvalues EBANDS = -564.16536680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66061606 eV
energy without entropy = -90.67632942 energy(sigma->0) = -90.66585385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2778792E-04 (-0.4367408E-06)
number of electron 49.9999894 magnetization
augmentation part 2.0576864 magnetization
Broyden mixing:
rms(total) = 0.23773E-03 rms(broyden)= 0.23761E-03
rms(prec ) = 0.31050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9666
7.8324 4.7071 2.8383 2.4877 1.8334 1.6379 0.9900 0.9900 1.0879 1.0879
1.1458 1.1458 0.9894 0.9894 0.9038 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3120.15506937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94526984
PAW double counting = 5811.84899045 -5750.36691143
entropy T*S EENTRO = 0.01570315
eigenvalues EBANDS = -564.17271748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66064385 eV
energy without entropy = -90.67634700 energy(sigma->0) = -90.66587823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5271552E-05 (-0.1641372E-06)
number of electron 49.9999894 magnetization
augmentation part 2.0576864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.58893979
-Hartree energ DENC = -3120.15984382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94552804
PAW double counting = 5812.00317071 -5750.52107975
entropy T*S EENTRO = 0.01570177
eigenvalues EBANDS = -564.16821705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66064912 eV
energy without entropy = -90.67635089 energy(sigma->0) = -90.66588305
--------------------------------------------------------------------------------------------------------
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 -79.6477 2 -79.6168 3 -79.6697 4 -79.5319 5 -93.0949
6 -93.0824 7 -93.1403 8 -93.2860 9 -39.6732 10 -39.6354
11 -39.6166 12 -39.6237 13 -39.7588 14 -39.5938 15 -40.6997
16 -39.7821 17 -39.6725 18 -40.7973
E-fermi : -5.6752 XC(G=0): -2.5627 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2636 2.00000
2 -23.7333 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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total augmentation occupancy for first ion, spin component: 1
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-0.007 -0.003 0.062 -0.071 0.421 0.018 -0.020 0.080
------------------------ 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 364.40578 1317.14896 -530.96795 -74.14906 -83.51331 -605.72623
Hartree 1015.02781 1747.18752 357.95271 -55.32012 -59.16309 -404.81432
E(xc) -204.35613 -203.87960 -205.04495 -0.08594 0.03759 -0.43413
Local -1952.36951 -3623.41537 -420.70890 128.57303 142.72589 995.66894
n-local 15.04504 13.88218 14.83512 1.23254 -1.27678 0.13539
augment 7.33373 7.05442 8.08035 -0.12306 0.14361 0.51218
Kinetic 741.65567 735.09064 765.39519 -1.80205 1.81677 15.48943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7245478 0.6018084 -2.9253771 -1.6746468 0.7706850 0.8312620
in kB -9.1717408 0.9642038 -4.6869728 -2.6830812 1.2347741 1.3318292
external PRESSURE = -4.2981699 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
-----------------------------------------------------------------------------------------------
-.474E+02 0.191E+03 0.780E+02 0.492E+02 -.206E+03 -.884E+02 -.158E+01 0.153E+02 0.104E+02 -.481E-04 -.548E-03 -.101E-03
-.178E+03 -.623E+02 0.437E+02 0.188E+03 0.672E+02 -.380E+02 -.100E+02 -.493E+01 -.592E+01 0.274E-03 0.343E-03 0.164E-03
0.109E+03 0.671E+02 -.178E+03 -.111E+03 -.724E+02 0.194E+03 0.194E+01 0.541E+01 -.161E+02 -.157E-03 0.374E-04 0.396E-03
0.150E+03 -.119E+03 0.875E+02 -.168E+03 0.124E+03 -.105E+03 0.183E+02 -.483E+01 0.175E+02 0.400E-03 0.648E-04 0.545E-03
0.105E+03 0.155E+03 -.116E+02 -.107E+03 -.157E+03 0.113E+02 0.236E+01 0.214E+01 0.293E+00 0.304E-04 -.639E-03 -.189E-03
-.173E+03 0.798E+02 0.503E+02 0.176E+03 -.799E+02 -.512E+02 -.275E+01 -.101E-01 0.838E+00 -.110E-03 0.556E-03 -.305E-04
0.100E+03 -.887E+02 -.144E+03 -.994E+02 0.909E+02 0.147E+03 -.464E+00 -.221E+01 -.252E+01 -.131E-03 0.546E-03 0.583E-03
-.549E+02 -.156E+03 0.818E+02 0.593E+02 0.157E+03 -.849E+02 -.477E+01 -.195E+01 0.330E+01 0.616E-03 -.213E-03 -.426E-04
0.779E+01 0.404E+02 -.318E+02 -.769E+01 -.428E+02 0.339E+02 -.921E-01 0.241E+01 -.210E+01 -.168E-04 -.133E-03 0.442E-04
0.422E+02 0.203E+02 0.304E+02 -.446E+02 -.207E+02 -.327E+02 0.231E+01 0.293E+00 0.220E+01 -.306E-04 -.644E-04 -.260E-04
-.285E+02 0.158E+02 0.458E+02 0.296E+02 -.166E+02 -.487E+02 -.100E+01 0.586E+00 0.295E+01 0.401E-04 -.113E-04 -.102E-03
-.446E+02 0.146E+02 -.264E+02 0.467E+02 -.151E+02 0.285E+02 -.219E+01 0.440E+00 -.222E+01 0.505E-04 0.318E-04 0.601E-04
0.466E+02 -.162E+02 -.232E+02 -.493E+02 0.169E+02 0.238E+02 0.294E+01 -.631E+00 -.884E+00 -.230E-04 0.267E-04 0.117E-03
-.156E+02 -.254E+02 -.486E+02 0.176E+02 0.266E+02 0.509E+02 -.198E+01 -.135E+01 -.203E+01 -.859E-06 0.710E-04 0.915E-04
-.130E+02 -.341E+02 -.113E+02 0.168E+02 0.363E+02 0.132E+02 -.417E+01 -.171E+01 -.196E+01 0.292E-04 0.999E-04 0.361E-04
-.167E+01 -.241E+02 0.504E+02 0.114E+01 0.249E+02 -.535E+02 0.306E+00 -.986E+00 0.305E+01 0.580E-04 0.691E-04 -.808E-04
-.359E+02 -.383E+02 -.101E+02 0.375E+02 0.403E+02 0.116E+02 -.218E+01 -.189E+01 -.113E+01 -.255E-04 0.355E-04 -.100E-04
0.308E+02 -.272E+02 0.101E+02 -.349E+02 0.261E+02 -.118E+02 0.440E+01 0.165E+01 0.180E+01 0.475E-04 0.126E-03 0.378E-04
-----------------------------------------------------------------------------------------------
-.134E+01 -.776E+01 -.741E+01 -.711E-14 0.497E-13 0.409E-13 0.133E+01 0.775E+01 0.741E+01 0.100E-02 0.399E-03 0.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74556 2.25720 4.85959 0.170766 -0.098757 0.015669
5.70913 4.75782 4.64886 0.098649 -0.025307 -0.191125
3.03675 3.52956 6.52250 -0.084929 0.112311 0.255954
3.30253 5.77628 5.06510 0.762385 -0.099812 -0.233818
3.31463 2.16436 5.65930 0.044893 0.070515 0.003820
6.08144 3.17412 4.57538 -0.037006 -0.042283 -0.062842
2.86154 5.16097 6.53939 0.189484 0.009484 0.017367
4.85693 6.14182 4.46473 -0.333351 -0.512732 0.175927
3.35777 1.03822 6.62902 0.007742 -0.023992 -0.052947
2.24318 2.01875 4.64534 -0.077531 -0.107117 -0.059814
6.55988 2.88375 3.19518 0.034284 -0.134386 0.077093
7.11978 2.94539 5.62476 -0.078693 -0.127772 -0.102228
1.44843 5.47291 6.93211 0.175150 0.013284 -0.326220
3.80241 5.78954 7.50812 -0.001993 -0.156146 0.197744
3.89169 8.09467 5.30270 -0.325242 0.561810 -0.110562
4.69295 6.57764 3.05828 -0.224058 -0.139507 -0.100756
5.84457 7.09869 5.06440 -0.591217 0.114829 0.372479
3.23169 7.84348 5.01582 0.270666 0.585577 0.124259
-----------------------------------------------------------------------------------
total drift: -0.006102 -0.013791 0.001468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6606491228 eV
energy without entropy= -90.6763508903 energy(sigma->0) = -90.66588305
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.233 2.991 0.004 4.229
3 1.234 2.980 0.005 4.219
4 1.244 2.940 0.006 4.189
5 0.673 0.958 0.310 1.941
6 0.671 0.957 0.312 1.940
7 0.672 0.954 0.301 1.926
8 0.671 0.930 0.286 1.887
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.69 1.23 26.08
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): 159.468
User time (sec): 158.676
System time (sec): 0.792
Elapsed time (sec): 159.590
Maximum memory used (kb): 890856.
Average memory used (kb): N/A
Minor page faults: 171073
Major page faults: 0
Voluntary context switches: 2598