./iterations/neb0_image01_iter288_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 09:56:51
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 0.461 0.260 0.481- 5 1.64 6 1.64
2 0.550 0.480 0.352- 6 1.64 8 1.65
3 0.323 0.366 0.688- 7 1.65 5 1.65
4 0.277 0.626 0.614- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.593 0.340 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.510 0.730- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.49
10 0.207 0.255 0.487- 5 1.49
11 0.660 0.253 0.327- 6 1.48
12 0.682 0.372 0.542- 6 1.49
13 0.108 0.492 0.741- 7 1.49
14 0.319 0.552 0.857- 7 1.49
15 0.411 0.687 0.302- 8 1.49
16 0.653 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.678 0.619- 4 0.97
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)
0.460634990 0.259729490 0.480877520
0.550433910 0.479690550 0.352468460
0.322766870 0.366020190 0.688042920
0.277223380 0.626431600 0.614379400
0.327257730 0.246543150 0.574729700
0.592959430 0.339968100 0.427229330
0.254538970 0.509954630 0.729567020
0.540939590 0.643869370 0.359046550
0.334659710 0.115838900 0.645098790
0.207095330 0.255339740 0.487164700
0.659902420 0.253129650 0.327381220
0.682143010 0.371782490 0.542439550
0.107531560 0.492396290 0.741224950
0.318599860 0.552083670 0.857288970
0.410607690 0.686649000 0.302038590
0.653483040 0.704065070 0.281881000
0.550386070 0.690643700 0.501339660
0.358922360 0.678381980 0.618859550
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)
0.46063499 0.25972949 0.48087752
0.55043391 0.47969055 0.35246846
0.32276687 0.36602019 0.68804292
0.27722338 0.62643160 0.61437940
0.32725773 0.24654315 0.57472970
0.59295943 0.33996810 0.42722933
0.25453897 0.50995463 0.72956702
0.54093959 0.64386937 0.35904655
0.33465971 0.11583890 0.64509879
0.20709533 0.25533974 0.48716470
0.65990242 0.25312965 0.32738122
0.68214301 0.37178249 0.54243955
0.10753156 0.49239629 0.74122495
0.31859986 0.55208367 0.85728897
0.41060769 0.68664900 0.30203859
0.65348304 0.70406507 0.28188100
0.55038607 0.69064370 0.50133966
0.35892236 0.67838198 0.61885955
position of ions in cartesian coordinates (Angst):
4.60634990 2.59729490 4.80877520
5.50433910 4.79690550 3.52468460
3.22766870 3.66020190 6.88042920
2.77223380 6.26431600 6.14379400
3.27257730 2.46543150 5.74729700
5.92959430 3.39968100 4.27229330
2.54538970 5.09954630 7.29567020
5.40939590 6.43869370 3.59046550
3.34659710 1.15838900 6.45098790
2.07095330 2.55339740 4.87164700
6.59902420 2.53129650 3.27381220
6.82143010 3.71782490 5.42439550
1.07531560 4.92396290 7.41224950
3.18599860 5.52083670 8.57288970
4.10607690 6.86649000 3.02038590
6.53483040 7.04065070 2.81881000
5.50386070 6.90643700 5.01339660
3.58922360 6.78381980 6.18859550
--------------------------------------------------------------------------------------------------------
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 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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 1356
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 : 632
total energy-change (2. order) : 0.3631490E+03 (-0.1433106E+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 = 849.09514635
-Hartree energ DENC = -2643.43162880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86332180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01008039
eigenvalues EBANDS = -275.11272935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.14900838 eV
energy without entropy = 363.13892799 energy(sigma->0) = 363.14564825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3600634E+03 (-0.3477743E+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 = 849.09514635
-Hartree energ DENC = -2643.43162880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86332180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145576
eigenvalues EBANDS = -635.16751973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.08559337 eV
energy without entropy = 3.08413761 energy(sigma->0) = 3.08510812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9865215E+02 (-0.9831176E+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 = 849.09514635
-Hartree energ DENC = -2643.43162880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86332180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02126298
eigenvalues EBANDS = -733.83947787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56655755 eV
energy without entropy = -95.58782053 energy(sigma->0) = -95.57364521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4667098E+01 (-0.4654451E+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 = 849.09514635
-Hartree energ DENC = -2643.43162880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86332180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03141336
eigenvalues EBANDS = -738.51672597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23365527 eV
energy without entropy = -100.26506863 energy(sigma->0) = -100.24412639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8929070E-01 (-0.8924834E-01)
number of electron 50.0000150 magnetization
augmentation part 2.6708093 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2643.43162880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86332180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03097402
eigenvalues EBANDS = -738.60557734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32294597 eV
energy without entropy = -100.35392000 energy(sigma->0) = -100.33327065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8620337E+01 (-0.3092206E+01)
number of electron 50.0000130 magnetization
augmentation part 2.1083604 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2746.46708638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62855066
PAW double counting = 3105.33579347 -3043.74818347
entropy T*S EENTRO = 0.01944134
eigenvalues EBANDS = -632.20142239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70260924 eV
energy without entropy = -91.72205058 energy(sigma->0) = -91.70908968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8101447E+00 (-0.1851552E+00)
number of electron 50.0000127 magnetization
augmentation part 2.0210100 magnetization
Broyden mixing:
rms(total) = 0.48368E+00 rms(broyden)= 0.48361E+00
rms(prec ) = 0.58970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.1424 1.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2772.71088072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71937509
PAW double counting = 4733.01627092 -4671.53890027
entropy T*S EENTRO = 0.01886809
eigenvalues EBANDS = -607.12749519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89246453 eV
energy without entropy = -90.91133263 energy(sigma->0) = -90.89875390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3791731E+00 (-0.5529276E-01)
number of electron 50.0000128 magnetization
augmentation part 2.0445017 magnetization
Broyden mixing:
rms(total) = 0.16898E+00 rms(broyden)= 0.16897E+00
rms(prec ) = 0.22939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2085 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2787.57721008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95043671
PAW double counting = 5441.84129597 -5380.36461193
entropy T*S EENTRO = 0.01871286
eigenvalues EBANDS = -593.11221248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51329140 eV
energy without entropy = -90.53200426 energy(sigma->0) = -90.51952902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8626453E-01 (-0.1366679E-01)
number of electron 50.0000128 magnetization
augmentation part 2.0477506 magnetization
Broyden mixing:
rms(total) = 0.42813E-01 rms(broyden)= 0.42790E-01
rms(prec ) = 0.84993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
2.3734 1.1085 1.1085 1.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2803.65947839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99026412
PAW double counting = 5755.27965337 -5693.85904918
entropy T*S EENTRO = 0.01848169
eigenvalues EBANDS = -577.92719601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42702687 eV
energy without entropy = -90.44550856 energy(sigma->0) = -90.43318743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5345054E-02 (-0.4618384E-02)
number of electron 50.0000127 magnetization
augmentation part 2.0366929 magnetization
Broyden mixing:
rms(total) = 0.31877E-01 rms(broyden)= 0.31863E-01
rms(prec ) = 0.54148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.2750 2.2750 0.9098 1.1162 1.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2812.38045281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35775582
PAW double counting = 5791.27162579 -5729.86457483
entropy T*S EENTRO = 0.01833988
eigenvalues EBANDS = -569.55467321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42168182 eV
energy without entropy = -90.44002169 energy(sigma->0) = -90.42779511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3692457E-02 (-0.6625110E-03)
number of electron 50.0000127 magnetization
augmentation part 2.0387998 magnetization
Broyden mixing:
rms(total) = 0.14246E-01 rms(broyden)= 0.14244E-01
rms(prec ) = 0.32861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.6791 1.9511 1.0506 1.1356 1.2329 1.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2813.34349707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30909724
PAW double counting = 5739.73643699 -5678.29681636
entropy T*S EENTRO = 0.01808076
eigenvalues EBANDS = -568.57897336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42537427 eV
energy without entropy = -90.44345503 energy(sigma->0) = -90.43140119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3534946E-02 (-0.7545395E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0436400 magnetization
Broyden mixing:
rms(total) = 0.13420E-01 rms(broyden)= 0.13409E-01
rms(prec ) = 0.23610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.6171 2.6171 0.9547 1.1270 1.1270 1.0887 1.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2815.72863445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37686740
PAW double counting = 5736.49244414 -5675.03861272
entropy T*S EENTRO = 0.01778415
eigenvalues EBANDS = -566.27905528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42890922 eV
energy without entropy = -90.44669337 energy(sigma->0) = -90.43483727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2662781E-02 (-0.1788994E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0419889 magnetization
Broyden mixing:
rms(total) = 0.76479E-02 rms(broyden)= 0.76465E-02
rms(prec ) = 0.14737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6521
3.3336 2.5815 2.0382 0.9291 1.0864 1.0864 1.0806 1.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2816.65306401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36587465
PAW double counting = 5717.89773387 -5656.44218882
entropy T*S EENTRO = 0.01785900
eigenvalues EBANDS = -565.34808422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43157200 eV
energy without entropy = -90.44943100 energy(sigma->0) = -90.43752500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3092408E-02 (-0.1291189E-03)
number of electron 50.0000127 magnetization
augmentation part 2.0407905 magnetization
Broyden mixing:
rms(total) = 0.59994E-02 rms(broyden)= 0.59968E-02
rms(prec ) = 0.93710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
4.4102 2.4106 2.4106 1.1345 1.1345 1.0438 0.9002 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.07463520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40017169
PAW double counting = 5727.31342755 -5665.85834425
entropy T*S EENTRO = 0.01779273
eigenvalues EBANDS = -563.96337448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43466441 eV
energy without entropy = -90.45245714 energy(sigma->0) = -90.44059532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2031656E-02 (-0.3632216E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0397687 magnetization
Broyden mixing:
rms(total) = 0.45243E-02 rms(broyden)= 0.45231E-02
rms(prec ) = 0.67303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
5.2514 2.6710 2.3532 1.5200 1.0690 1.0690 1.0749 1.0749 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.59806806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41509849
PAW double counting = 5732.76307747 -5671.31114267
entropy T*S EENTRO = 0.01771213
eigenvalues EBANDS = -563.45367097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43669607 eV
energy without entropy = -90.45440820 energy(sigma->0) = -90.44260011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1597683E-02 (-0.8916979E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0418517 magnetization
Broyden mixing:
rms(total) = 0.38610E-02 rms(broyden)= 0.38567E-02
rms(prec ) = 0.52580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8830
6.0331 3.0175 2.5927 1.8310 1.0196 1.0196 1.1424 1.1424 1.1122 0.9353
0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.50125197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39797192
PAW double counting = 5726.97081195 -5665.51412120
entropy T*S EENTRO = 0.01765524
eigenvalues EBANDS = -563.53965723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43829375 eV
energy without entropy = -90.45594899 energy(sigma->0) = -90.44417883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6949732E-03 (-0.1494993E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0417109 magnetization
Broyden mixing:
rms(total) = 0.24376E-02 rms(broyden)= 0.24373E-02
rms(prec ) = 0.30867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
6.4606 3.0437 2.4999 2.1294 1.0293 1.0293 1.1445 1.1445 0.8828 1.0093
0.9936 0.9936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.57435766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39881160
PAW double counting = 5729.45475190 -5667.99857709
entropy T*S EENTRO = 0.01769000
eigenvalues EBANDS = -563.46760502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43898872 eV
energy without entropy = -90.45667872 energy(sigma->0) = -90.44488539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2368574E-03 (-0.8756512E-05)
number of electron 50.0000127 magnetization
augmentation part 2.0414428 magnetization
Broyden mixing:
rms(total) = 0.88595E-03 rms(broyden)= 0.88447E-03
rms(prec ) = 0.12318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
6.9330 3.4287 2.4465 2.4465 1.5717 1.0448 1.0448 1.1581 1.1581 1.0315
1.0315 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.53480641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39640542
PAW double counting = 5729.66775939 -5668.21138870
entropy T*S EENTRO = 0.01769368
eigenvalues EBANDS = -563.50518651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43922558 eV
energy without entropy = -90.45691926 energy(sigma->0) = -90.44512347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1691274E-03 (-0.3139218E-05)
number of electron 50.0000127 magnetization
augmentation part 2.0411073 magnetization
Broyden mixing:
rms(total) = 0.54918E-03 rms(broyden)= 0.54850E-03
rms(prec ) = 0.73478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
7.3280 4.0604 2.6846 2.2114 1.7771 1.0300 1.0300 1.1095 1.1095 1.0881
1.0881 0.9636 0.8489 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.55637691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39795047
PAW double counting = 5731.27586255 -5669.82006808
entropy T*S EENTRO = 0.01769006
eigenvalues EBANDS = -563.48475034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43939471 eV
energy without entropy = -90.45708477 energy(sigma->0) = -90.44529139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3707688E-04 (-0.5057280E-06)
number of electron 50.0000127 magnetization
augmentation part 2.0410373 magnetization
Broyden mixing:
rms(total) = 0.69548E-03 rms(broyden)= 0.69539E-03
rms(prec ) = 0.86364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9709
7.5135 4.1553 2.5100 2.2404 2.2404 1.5447 1.0547 1.0547 1.1992 1.1992
1.1084 1.1084 0.8876 0.8733 0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.56002474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39840656
PAW double counting = 5731.45853656 -5670.00285729
entropy T*S EENTRO = 0.01769302
eigenvalues EBANDS = -563.48148343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43943178 eV
energy without entropy = -90.45712480 energy(sigma->0) = -90.44532946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4527821E-04 (-0.8808585E-06)
number of electron 50.0000127 magnetization
augmentation part 2.0410686 magnetization
Broyden mixing:
rms(total) = 0.40433E-03 rms(broyden)= 0.40420E-03
rms(prec ) = 0.51730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
7.6999 4.6271 2.8677 2.6969 2.0754 1.6003 1.0379 1.0379 1.1093 1.1093
1.1089 1.1089 0.9174 0.9174 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.54219793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39772494
PAW double counting = 5730.06792064 -5668.61225492
entropy T*S EENTRO = 0.01769048
eigenvalues EBANDS = -563.49865782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43947706 eV
energy without entropy = -90.45716755 energy(sigma->0) = -90.44537389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6233568E-05 (-0.5274992E-06)
number of electron 50.0000127 magnetization
augmentation part 2.0410686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 849.09514635
-Hartree energ DENC = -2818.53436777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39725867
PAW double counting = 5729.96059107 -5668.50476585
entropy T*S EENTRO = 0.01768451
eigenvalues EBANDS = -563.50618147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43948330 eV
energy without entropy = -90.45716781 energy(sigma->0) = -90.44537813
--------------------------------------------------------------------------------------------------------
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 -79.7014 2 -79.6901 3 -79.6407 4 -79.6388 5 -93.1131
6 -93.1056 7 -92.9689 8 -92.8392 9 -39.6641 10 -39.6427
11 -39.6421 12 -39.6305 13 -39.6243 14 -39.6162 15 -39.7572
16 -39.7616 17 -39.8905 18 -43.9568
E-fermi : -5.8245 XC(G=0): -2.6562 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0218 2.00000
3 -23.6685 2.00000
4 -23.3476 2.00000
5 -14.1056 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.683 -16.766 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.766 20.573 0.042 0.025 -0.001 -0.053 -0.032 0.001
-0.033 0.042 -10.245 0.019 -0.042 12.655 -0.025 0.057
-0.020 0.025 0.019 -10.260 0.067 -0.025 12.675 -0.090
0.001 -0.001 -0.042 0.067 -10.343 0.057 -0.090 12.786
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0.025 -0.032 -0.025 12.675 -0.090 0.034 -15.578 0.121
-0.001 0.001 0.057 -0.090 12.786 -0.076 0.121 -15.726
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.113 0.068 -0.003 0.046 0.028 -0.001
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0.113 0.105 2.268 -0.038 0.085 0.276 -0.026 0.058
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-0.001 -0.000 0.058 -0.093 0.409 0.016 -0.026 0.076
------------------------ 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 -35.23677 874.80519 9.52468 -12.91703 -100.86495 -593.22263
Hartree 704.84959 1322.48483 791.21375 -34.74903 -58.68381 -427.95759
E(xc) -204.18356 -203.58964 -204.37487 0.14221 -0.08517 -0.30063
Local -1246.28571 -2753.52394 -1393.67081 58.10069 155.58327 1009.78569
n-local 17.12204 16.86182 15.62649 0.37088 -0.41298 -0.23456
augment 7.01032 6.55679 8.13796 -0.69944 0.21795 0.37718
Kinetic 746.32915 725.95274 763.00906 -10.23894 4.03323 11.41169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8618916 -2.9191534 -3.0006838 0.0093332 -0.2124570 -0.1408597
in kB -4.5852578 -4.6770014 -4.8076275 0.0149535 -0.3403938 -0.2256822
external PRESSURE = -4.6899622 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
-----------------------------------------------------------------------------------------------
-.269E+02 0.160E+03 0.587E+02 0.273E+02 -.173E+03 -.668E+02 -.271E+00 0.134E+02 0.812E+01 -.198E-03 -.107E-02 0.138E-03
-.471E+02 -.342E+02 0.142E+03 0.406E+02 0.289E+02 -.158E+03 0.654E+01 0.533E+01 0.164E+02 0.642E-03 0.480E-03 -.652E-03
0.121E+02 0.668E+02 -.152E+03 0.171E+00 -.714E+02 0.166E+03 -.123E+02 0.453E+01 -.142E+02 -.354E-03 -.233E-03 0.238E-03
0.987E+02 -.153E+03 0.439E+02 -.129E+03 0.154E+03 -.679E+02 0.297E+02 -.163E+01 0.241E+02 -.113E-02 0.884E-03 -.233E-03
0.104E+03 0.138E+03 -.619E+00 -.107E+03 -.140E+03 0.193E+00 0.266E+01 0.246E+01 0.507E+00 -.430E-03 -.914E-03 -.132E-03
-.156E+03 0.658E+02 0.177E+02 0.160E+03 -.668E+02 -.172E+02 -.378E+01 0.956E+00 -.510E+00 0.620E-03 -.643E-03 0.237E-03
0.906E+02 -.398E+02 -.139E+03 -.921E+02 0.415E+02 0.141E+03 0.152E+01 -.165E+01 -.237E+01 -.449E-03 0.140E-02 -.344E-03
-.255E+02 -.145E+03 0.413E+02 0.251E+02 0.148E+03 -.415E+02 0.364E+00 -.317E+01 0.216E+00 -.297E-04 0.936E-03 -.821E-04
0.653E+01 0.450E+02 -.219E+02 -.638E+01 -.478E+02 0.234E+02 -.160E+00 0.280E+01 -.151E+01 -.629E-04 -.145E-03 0.257E-04
0.447E+02 0.140E+02 0.265E+02 -.473E+02 -.138E+02 -.283E+02 0.254E+01 -.181E+00 0.187E+01 -.823E-04 -.896E-04 0.469E-04
-.319E+02 0.304E+02 0.314E+02 0.333E+02 -.323E+02 -.336E+02 -.145E+01 0.188E+01 0.217E+01 0.915E-04 -.144E-03 -.536E-04
-.423E+02 -.613E+00 -.300E+02 0.442E+02 0.127E+01 0.324E+02 -.188E+01 -.658E+00 -.242E+01 0.159E-03 -.403E-04 0.117E-03
0.491E+02 0.121E+00 -.168E+02 -.523E+02 -.475E+00 0.170E+02 0.317E+01 0.366E+00 -.258E+00 -.660E-04 0.539E-04 0.473E-05
-.847E+01 -.162E+02 -.459E+02 0.980E+01 0.170E+02 0.487E+02 -.135E+01 -.885E+00 -.271E+01 -.970E-05 0.100E-03 0.636E-04
0.275E+02 -.246E+02 0.250E+02 -.303E+02 0.255E+02 -.262E+02 0.280E+01 -.897E+00 0.121E+01 -.309E-05 0.995E-04 -.292E-04
-.302E+02 -.256E+02 0.232E+02 0.325E+02 0.269E+02 -.248E+02 -.235E+01 -.126E+01 0.162E+01 0.525E-05 0.985E-04 -.365E-04
-.166E+02 -.292E+02 -.244E+02 0.168E+02 0.301E+02 0.272E+02 -.258E+00 -.943E+00 -.280E+01 -.541E-05 0.142E-03 0.584E-04
-.668E+02 -.682E+02 -.823E+01 0.738E+02 0.729E+02 0.837E+01 -.694E+01 -.461E+01 -.188E+00 -.747E-03 -.292E-03 -.162E-04
-----------------------------------------------------------------------------------------------
-.186E+02 -.158E+02 -.292E+02 -.284E-13 0.284E-13 -.249E-13 0.186E+02 0.158E+02 0.292E+02 -.204E-02 0.621E-03 -.650E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60635 2.59729 4.80878 0.062220 -0.011393 -0.040384
5.50434 4.79691 3.52468 0.019629 -0.016518 -0.006397
3.22767 3.66020 6.88043 0.026950 -0.116129 -0.086300
2.77223 6.26432 6.14379 -0.113374 -0.029282 -0.003398
3.27258 2.46543 5.74730 -0.037840 0.082147 0.082602
5.92959 3.39968 4.27229 0.015805 0.026401 -0.001338
2.54539 5.09955 7.29567 -0.009904 0.034648 0.082082
5.40940 6.43869 3.59047 0.009915 -0.017090 0.010224
3.34660 1.15839 6.45099 -0.007508 0.008743 0.024837
2.07095 2.55340 4.87165 -0.012730 -0.003111 0.002590
6.59902 2.53130 3.27381 0.001460 -0.017244 -0.013401
6.82143 3.71782 5.42440 -0.013646 -0.006513 0.018906
1.07532 4.92396 7.41225 -0.010039 0.009969 -0.018782
3.18600 5.52084 8.57289 -0.016032 -0.040829 0.018188
4.10608 6.86649 3.02039 -0.031579 0.034146 -0.025202
6.53483 7.04065 2.81881 -0.004731 -0.000831 0.009485
5.50386 6.90644 5.01340 0.007320 0.010247 -0.005808
3.58922 6.78382 6.18860 0.114083 0.052638 -0.047905
-----------------------------------------------------------------------------------
total drift: -0.001495 0.015306 -0.018933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4394832953 eV
energy without entropy= -90.4571678081 energy(sigma->0) = -90.44537813
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.234 2.975 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.246 2.946 0.011 4.202
5 0.671 0.957 0.307 1.935
6 0.670 0.959 0.310 1.939
7 0.675 0.963 0.300 1.938
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.631
User time (sec): 156.855
System time (sec): 0.776
Elapsed time (sec): 157.733
Maximum memory used (kb): 896884.
Average memory used (kb): N/A
Minor page faults: 137635
Major page faults: 0
Voluntary context switches: 2958