./iterations/neb0_image06_iter159_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 03:54:16
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 0.473 0.231 0.484- 6 1.64 5 1.65
2 0.570 0.473 0.442- 6 1.62 8 1.63
3 0.305 0.354 0.662- 5 1.64 7 1.65
4 0.332 0.573 0.510- 7 1.66 8 1.71
5 0.332 0.222 0.569- 10 1.48 9 1.49 3 1.64 1 1.65
6 0.609 0.316 0.451- 11 1.50 12 1.51 2 1.62 1 1.64
7 0.283 0.517 0.659- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.486 0.612 0.446- 17 1.48 16 1.49 2 1.63 4 1.71
9 0.336 0.106 0.661- 5 1.49
10 0.225 0.210 0.466- 5 1.48
11 0.663 0.281 0.316- 6 1.50
12 0.708 0.299 0.564- 6 1.51
13 0.141 0.540 0.699- 7 1.49
14 0.373 0.585 0.754- 7 1.48
15 0.395 0.818 0.512- 18 0.77
16 0.472 0.657 0.304- 8 1.49
17 0.579 0.701 0.520- 8 1.48
18 0.330 0.777 0.511- 15 0.77
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)
0.472657380 0.231292430 0.483990320
0.569762010 0.472726740 0.442074210
0.304930980 0.354386890 0.662164950
0.332037020 0.572599360 0.509670320
0.331622850 0.222024220 0.568509470
0.609192290 0.316338560 0.451288520
0.282656980 0.517401920 0.658765670
0.485805200 0.612057000 0.446100960
0.336114670 0.105692670 0.661112070
0.225297880 0.209756220 0.465801560
0.663068470 0.280811550 0.316350600
0.707650810 0.298885450 0.563914950
0.140525030 0.539634670 0.699208100
0.373144980 0.585394990 0.754040260
0.394709640 0.818477720 0.512016550
0.471756970 0.657100560 0.304363740
0.579021140 0.700524000 0.520467410
0.330131660 0.777412880 0.511218370
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)
0.47265738 0.23129243 0.48399032
0.56976201 0.47272674 0.44207421
0.30493098 0.35438689 0.66216495
0.33203702 0.57259936 0.50967032
0.33162285 0.22202422 0.56850947
0.60919229 0.31633856 0.45128852
0.28265698 0.51740192 0.65876567
0.48580520 0.61205700 0.44610096
0.33611467 0.10569267 0.66111207
0.22529788 0.20975622 0.46580156
0.66306847 0.28081155 0.31635060
0.70765081 0.29888545 0.56391495
0.14052503 0.53963467 0.69920810
0.37314498 0.58539499 0.75404026
0.39470964 0.81847772 0.51201655
0.47175697 0.65710056 0.30436374
0.57902114 0.70052400 0.52046741
0.33013166 0.77741288 0.51121837
position of ions in cartesian coordinates (Angst):
4.72657380 2.31292430 4.83990320
5.69762010 4.72726740 4.42074210
3.04930980 3.54386890 6.62164950
3.32037020 5.72599360 5.09670320
3.31622850 2.22024220 5.68509470
6.09192290 3.16338560 4.51288520
2.82656980 5.17401920 6.58765670
4.85805200 6.12057000 4.46100960
3.36114670 1.05692670 6.61112070
2.25297880 2.09756220 4.65801560
6.63068470 2.80811550 3.16350600
7.07650810 2.98885450 5.63914950
1.40525030 5.39634670 6.99208100
3.73144980 5.85394990 7.54040260
3.94709640 8.18477720 5.12016550
4.71756970 6.57100560 3.04363740
5.79021140 7.00524000 5.20467410
3.30131660 7.77412880 5.11218370
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
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 : 640
total energy-change (2. order) : 0.3709915E+03 (-0.1434169E+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 = 1141.56106816
-Hartree energ DENC = -2933.07888209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41317589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02078310
eigenvalues EBANDS = -270.60787834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.99151851 eV
energy without entropy = 371.01230161 energy(sigma->0) = 370.99844621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3673220E+03 (-0.3556859E+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 = 1141.56106816
-Hartree energ DENC = -2933.07888209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41317589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00439138
eigenvalues EBANDS = -637.95508018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.66949115 eV
energy without entropy = 3.66509976 energy(sigma->0) = 3.66802735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9971839E+02 (-0.9938687E+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 = 1141.56106816
-Hartree energ DENC = -2933.07888209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41317589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01513576
eigenvalues EBANDS = -737.68421523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04889952 eV
energy without entropy = -96.06403528 energy(sigma->0) = -96.05394477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4471366E+01 (-0.4458779E+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 = 1141.56106816
-Hartree energ DENC = -2933.07888209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41317589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01975825
eigenvalues EBANDS = -742.16020356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52026537 eV
energy without entropy = -100.54002362 energy(sigma->0) = -100.52685145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8724761E-01 (-0.8720037E-01)
number of electron 50.0000031 magnetization
augmentation part 2.6989827 magnetization
Broyden mixing:
rms(total) = 0.22597E+01 rms(broyden)= 0.22588E+01
rms(prec ) = 0.27630E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -2933.07888209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41317589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01948222
eigenvalues EBANDS = -742.24717514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60751297 eV
energy without entropy = -100.62699519 energy(sigma->0) = -100.61400705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8611965E+01 (-0.3088874E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1330152 magnetization
Broyden mixing:
rms(total) = 0.11826E+01 rms(broyden)= 0.11823E+01
rms(prec ) = 0.13137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
1.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3035.42273500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14391464
PAW double counting = 3139.77759490 -3078.15819751
entropy T*S EENTRO = 0.02000369
eigenvalues EBANDS = -636.55234830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.99554823 eV
energy without entropy = -92.01555192 energy(sigma->0) = -92.00221612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8232312E+00 (-0.1741677E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0425356 magnetization
Broyden mixing:
rms(total) = 0.48130E+00 rms(broyden)= 0.48123E+00
rms(prec ) = 0.58690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1221 1.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3062.36048484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25967677
PAW double counting = 4832.74703046 -4771.25323689
entropy T*S EENTRO = 0.01719406
eigenvalues EBANDS = -610.77871590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17231699 eV
energy without entropy = -91.18951105 energy(sigma->0) = -91.17804835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3785770E+00 (-0.5340653E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0636967 magnetization
Broyden mixing:
rms(total) = 0.16987E+00 rms(broyden)= 0.16986E+00
rms(prec ) = 0.23174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1878 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3077.93992410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49236612
PAW double counting = 5559.51612360 -5498.02441774
entropy T*S EENTRO = 0.01500506
eigenvalues EBANDS = -596.04911233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79374004 eV
energy without entropy = -90.80874509 energy(sigma->0) = -90.79874172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9271459E-01 (-0.1339618E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0647012 magnetization
Broyden mixing:
rms(total) = 0.42513E-01 rms(broyden)= 0.42490E-01
rms(prec ) = 0.87619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.3720 1.0867 1.0867 1.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3094.58527373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51797188
PAW double counting = 5862.29532720 -5800.85986146
entropy T*S EENTRO = 0.01439646
eigenvalues EBANDS = -580.27980515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70102545 eV
energy without entropy = -90.71542191 energy(sigma->0) = -90.70582427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1028024E-01 (-0.3450756E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0567707 magnetization
Broyden mixing:
rms(total) = 0.27788E-01 rms(broyden)= 0.27778E-01
rms(prec ) = 0.54396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
2.4987 2.4987 0.9481 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3103.43113053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85944139
PAW double counting = 5872.71255987 -5811.28677462
entropy T*S EENTRO = 0.01446213
eigenvalues EBANDS = -571.75552280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69074521 eV
energy without entropy = -90.70520734 energy(sigma->0) = -90.69556592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3749332E-02 (-0.8385029E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0613950 magnetization
Broyden mixing:
rms(total) = 0.13818E-01 rms(broyden)= 0.13811E-01
rms(prec ) = 0.30141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
2.6517 2.1623 1.3973 0.9788 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3106.48105953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84389361
PAW double counting = 5795.90732987 -5734.44148359
entropy T*S EENTRO = 0.01442981
eigenvalues EBANDS = -568.73382407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69449454 eV
energy without entropy = -90.70892435 energy(sigma->0) = -90.69930448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2798508E-02 (-0.1870826E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0602779 magnetization
Broyden mixing:
rms(total) = 0.83927E-02 rms(broyden)= 0.83918E-02
rms(prec ) = 0.19586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7479
3.5091 2.4831 2.0433 1.1245 1.1245 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3108.94838617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92608068
PAW double counting = 5812.85129678 -5751.38476320
entropy T*S EENTRO = 0.01433729
eigenvalues EBANDS = -566.35207777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69729305 eV
energy without entropy = -90.71163034 energy(sigma->0) = -90.70207215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4100356E-02 (-0.1633320E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0608635 magnetization
Broyden mixing:
rms(total) = 0.66849E-02 rms(broyden)= 0.66833E-02
rms(prec ) = 0.11522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
3.6213 2.5277 2.0947 0.9279 1.1170 1.1170 1.1958 1.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3110.72908356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93178607
PAW double counting = 5804.48341795 -5743.00769693
entropy T*S EENTRO = 0.01431265
eigenvalues EBANDS = -564.59034893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70139341 eV
energy without entropy = -90.71570606 energy(sigma->0) = -90.70616429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3618986E-02 (-0.1311551E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0595728 magnetization
Broyden mixing:
rms(total) = 0.46411E-02 rms(broyden)= 0.46373E-02
rms(prec ) = 0.75722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8473
5.1697 2.6674 2.2397 1.4012 1.1201 1.1201 0.8917 1.0080 1.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.47867482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94407029
PAW double counting = 5811.46961540 -5749.99819719
entropy T*S EENTRO = 0.01446308
eigenvalues EBANDS = -563.85250849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70501239 eV
energy without entropy = -90.71947547 energy(sigma->0) = -90.70983342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1559978E-02 (-0.3080751E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0592386 magnetization
Broyden mixing:
rms(total) = 0.43737E-02 rms(broyden)= 0.43732E-02
rms(prec ) = 0.61606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
5.6399 2.7222 2.3815 1.6588 1.0947 1.0947 0.9597 0.9597 1.0117 1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.75659404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94674348
PAW double counting = 5814.35554352 -5752.88471965
entropy T*S EENTRO = 0.01444515
eigenvalues EBANDS = -563.57821017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70657237 eV
energy without entropy = -90.72101752 energy(sigma->0) = -90.71138742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1343704E-02 (-0.4762800E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0594840 magnetization
Broyden mixing:
rms(total) = 0.23422E-02 rms(broyden)= 0.23394E-02
rms(prec ) = 0.34309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
6.7538 3.0734 2.5625 2.0016 1.1534 1.1534 1.0523 1.0523 0.9044 0.9883
0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.79523690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94376747
PAW double counting = 5813.46268658 -5751.99154779
entropy T*S EENTRO = 0.01438698
eigenvalues EBANDS = -563.53819176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70791607 eV
energy without entropy = -90.72230305 energy(sigma->0) = -90.71271173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.7775103E-03 (-0.1371326E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0600308 magnetization
Broyden mixing:
rms(total) = 0.15227E-02 rms(broyden)= 0.15220E-02
rms(prec ) = 0.20396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9742
7.0455 3.3995 2.5015 2.1762 1.3251 1.1505 1.1505 0.9168 1.0692 1.0692
0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.67666964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93528660
PAW double counting = 5810.97802523 -5749.50573615
entropy T*S EENTRO = 0.01440573
eigenvalues EBANDS = -563.65022469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70869358 eV
energy without entropy = -90.72309931 energy(sigma->0) = -90.71349549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2925344E-03 (-0.3143770E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0600973 magnetization
Broyden mixing:
rms(total) = 0.99884E-03 rms(broyden)= 0.99863E-03
rms(prec ) = 0.13017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0567
7.3987 4.1755 2.6538 2.4506 1.8177 0.9888 0.9888 1.1489 1.1489 1.0531
1.0531 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.65400784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93374443
PAW double counting = 5810.55029503 -5749.07776746
entropy T*S EENTRO = 0.01440978
eigenvalues EBANDS = -563.67187941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70898612 eV
energy without entropy = -90.72339590 energy(sigma->0) = -90.71378938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1604330E-03 (-0.2799862E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0599159 magnetization
Broyden mixing:
rms(total) = 0.32792E-03 rms(broyden)= 0.32723E-03
rms(prec ) = 0.45231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
7.5296 4.2114 2.6193 2.4507 1.8744 0.9854 0.9854 1.0968 1.0968 1.0845
1.0845 0.9744 0.9744 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.64649176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93412591
PAW double counting = 5811.34091590 -5749.86865223
entropy T*S EENTRO = 0.01442209
eigenvalues EBANDS = -563.67968579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70914655 eV
energy without entropy = -90.72356864 energy(sigma->0) = -90.71395391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2531122E-04 (-0.4941366E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0599109 magnetization
Broyden mixing:
rms(total) = 0.30158E-03 rms(broyden)= 0.30146E-03
rms(prec ) = 0.40079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0466
7.8329 4.6701 2.7090 2.7090 1.9903 1.5956 1.0064 1.0064 1.1289 1.1289
1.0988 1.0988 0.9342 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.64552260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93425499
PAW double counting = 5811.49143512 -5750.01917530
entropy T*S EENTRO = 0.01442127
eigenvalues EBANDS = -563.68080470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70917186 eV
energy without entropy = -90.72359313 energy(sigma->0) = -90.71397895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2813784E-04 (-0.4143868E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0598804 magnetization
Broyden mixing:
rms(total) = 0.23974E-03 rms(broyden)= 0.23965E-03
rms(prec ) = 0.30562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9996
7.9089 4.7267 2.8582 2.6507 1.8497 1.8497 1.1354 1.1354 0.9817 0.9817
0.9229 0.9022 1.0655 1.0655 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.65181684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93465750
PAW double counting = 5811.54759105 -5750.07548310
entropy T*S EENTRO = 0.01441936
eigenvalues EBANDS = -563.67478732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70920000 eV
energy without entropy = -90.72361936 energy(sigma->0) = -90.71400645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3577840E-05 (-0.7142333E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0598804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.56106816
-Hartree energ DENC = -3111.65570127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93477369
PAW double counting = 5811.57882879 -5750.10674774
entropy T*S EENTRO = 0.01441770
eigenvalues EBANDS = -563.67099410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70920358 eV
energy without entropy = -90.72362128 energy(sigma->0) = -90.71400948
--------------------------------------------------------------------------------------------------------
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 -79.5805 2 -79.5531 3 -79.6583 4 -79.5787 5 -93.0717
6 -93.0419 7 -93.2065 8 -93.2624 9 -39.6276 10 -39.5712
11 -39.5973 12 -39.5505 13 -39.9050 14 -39.6795 15 -40.6907
16 -39.7059 17 -39.7966 18 -40.8564
E-fermi : -5.6396 XC(G=0): -2.5670 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2332 2.00000
2 -23.7377 2.00000
3 -23.6053 2.00000
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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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-0.002 -0.001 0.059 -0.077 0.421 0.017 -0.022 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 319.47838 1264.93633 -442.85579 -82.32823 -81.67612 -661.46424
Hartree 977.74604 1704.10909 429.79439 -58.57771 -61.50184 -436.53528
E(xc) -204.35889 -203.86867 -205.01101 -0.06182 -0.01613 -0.54353
Local -1869.84326 -3527.70135 -581.31791 140.50259 142.49852 1079.41131
n-local 14.63471 13.63435 15.30544 0.73705 -0.09211 -0.13757
augment 7.34938 7.11728 8.05628 -0.02935 0.02706 0.69821
Kinetic 741.94513 735.82002 763.93172 -2.14854 1.37634 20.40896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5154651 1.5801056 -4.5638147 -1.9060148 0.6157048 1.8378670
in kB -8.8367532 2.5316094 -7.3120404 -3.0537737 0.9864682 2.9445888
external PRESSURE = -4.5390614 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
-----------------------------------------------------------------------------------------------
-.402E+02 0.190E+03 0.742E+02 0.402E+02 -.205E+03 -.845E+02 0.463E-01 0.139E+02 0.104E+02 0.217E-04 -.737E-03 -.261E-03
-.169E+03 -.623E+02 0.824E+02 0.178E+03 0.667E+02 -.853E+02 -.860E+01 -.419E+01 0.290E+01 0.206E-03 0.404E-03 -.210E-03
0.971E+02 0.692E+02 -.189E+03 -.981E+02 -.752E+02 0.208E+03 0.108E+01 0.606E+01 -.186E+02 -.211E-03 -.110E-03 0.831E-03
0.145E+03 -.118E+03 0.804E+02 -.161E+03 0.121E+03 -.976E+02 0.165E+02 -.230E+01 0.171E+02 0.863E-04 0.273E-03 0.112E-03
0.103E+03 0.152E+03 -.126E+02 -.105E+03 -.155E+03 0.121E+02 0.273E+01 0.248E+01 0.426E+00 0.162E-03 0.359E-03 0.305E-03
-.178E+03 0.870E+02 0.439E+02 0.180E+03 -.864E+02 -.443E+02 -.192E+01 -.783E+00 0.523E+00 -.313E-03 0.704E-05 -.242E-04
0.103E+03 -.945E+02 -.139E+03 -.102E+03 0.960E+02 0.142E+03 -.507E+00 -.174E+01 -.342E+01 -.774E-05 -.681E-03 0.529E-03
-.515E+02 -.161E+03 0.693E+02 0.565E+02 0.162E+03 -.719E+02 -.563E+01 -.159E+01 0.254E+01 0.448E-03 0.230E-04 -.146E-03
0.758E+01 0.414E+02 -.304E+02 -.746E+01 -.439E+02 0.324E+02 -.905E-01 0.248E+01 -.200E+01 -.216E-05 -.724E-04 0.514E-04
0.426E+02 0.201E+02 0.304E+02 -.450E+02 -.204E+02 -.327E+02 0.226E+01 0.261E+00 0.224E+01 -.314E-04 -.296E-04 -.223E-04
-.296E+02 0.181E+02 0.438E+02 0.307E+02 -.190E+02 -.465E+02 -.112E+01 0.674E+00 0.286E+01 0.340E-04 -.419E-04 -.899E-04
-.436E+02 0.131E+02 -.284E+02 0.454E+02 -.135E+02 0.305E+02 -.199E+01 0.327E+00 -.231E+01 0.467E-04 -.100E-04 0.561E-04
0.468E+02 -.149E+02 -.229E+02 -.497E+02 0.155E+02 0.234E+02 0.299E+01 -.409E+00 -.952E+00 -.292E-04 -.179E-04 0.876E-04
-.149E+02 -.271E+02 -.474E+02 0.169E+02 0.286E+02 0.498E+02 -.197E+01 -.150E+01 -.204E+01 0.130E-04 0.324E-04 0.849E-04
-.126E+02 -.359E+02 -.101E+01 0.163E+02 0.389E+02 0.116E+01 -.404E+01 -.274E+01 -.134E+00 0.253E-04 0.786E-04 0.121E-04
-.133E+01 -.255E+02 0.497E+02 0.821E+00 0.265E+02 -.525E+02 0.225E+00 -.906E+00 0.302E+01 0.429E-04 0.718E-04 -.762E-04
-.359E+02 -.375E+02 -.157E+02 0.376E+02 0.395E+02 0.175E+02 -.212E+01 -.183E+01 -.153E+01 -.379E-05 0.627E-04 -.298E-05
0.296E+02 -.251E+02 0.112E+01 -.335E+02 0.231E+02 -.117E+01 0.426E+01 0.259E+01 -.941E-02 0.244E-04 0.102E-03 0.238E-04
-----------------------------------------------------------------------------------------------
-.205E+01 -.108E+02 -.110E+02 0.426E-13 -.355E-14 0.719E-13 0.205E+01 0.108E+02 0.110E+02 0.513E-03 -.286E-03 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72657 2.31292 4.83990 0.043144 -0.265135 0.128596
5.69762 4.72727 4.42074 0.218519 0.225831 -0.035865
3.04931 3.54387 6.62165 0.019966 0.019082 0.108627
3.32037 5.72599 5.09670 0.547412 0.060320 -0.114482
3.31623 2.22024 5.68509 0.152659 -0.052344 -0.138706
6.09192 3.16339 4.51289 0.045545 -0.204085 0.074565
2.82657 5.17402 6.58766 0.468473 -0.221732 -0.222154
4.85805 6.12057 4.46101 -0.623273 -0.643962 -0.098126
3.36115 1.05693 6.61112 0.026812 0.000823 -0.050979
2.25298 2.09756 4.65802 -0.148160 -0.035717 0.021201
6.63068 2.80812 3.16351 -0.020547 -0.242010 0.233783
7.07651 2.98885 5.63915 -0.115909 -0.072806 -0.275704
1.40525 5.39635 6.99208 0.068088 0.195479 -0.436991
3.73145 5.85395 7.54040 0.073157 -0.041178 0.318734
3.94710 8.18478 5.12017 -0.414809 0.334181 0.017016
4.71757 6.57101 3.04364 -0.288337 0.114762 0.246733
5.79021 7.00524 5.20467 -0.344897 0.188464 0.279976
3.30132 7.77413 5.11218 0.292160 0.640026 -0.056224
-----------------------------------------------------------------------------------
total drift: 0.006378 -0.042998 -0.016372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7092035771 eV
energy without entropy= -90.7236212790 energy(sigma->0) = -90.71400948
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.215
2 1.232 3.004 0.004 4.240
3 1.236 2.973 0.005 4.214
4 1.241 2.938 0.005 4.184
5 0.672 0.954 0.306 1.932
6 0.671 0.959 0.318 1.948
7 0.673 0.952 0.296 1.921
8 0.672 0.930 0.289 1.891
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.151 0.001 0.000 0.151
17 0.152 0.001 0.000 0.153
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.321
User time (sec): 159.533
System time (sec): 0.788
Elapsed time (sec): 160.673
Maximum memory used (kb): 896956.
Average memory used (kb): N/A
Minor page faults: 133010
Major page faults: 0
Voluntary context switches: 4050