./iterations/neb0_image03_iter95_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 00:54:32
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 0.467 0.236 0.484- 5 1.64 6 1.64
2 0.526 0.480 0.386- 6 1.64 8 1.65
3 0.326 0.366 0.674- 5 1.64 7 1.64
4 0.319 0.614 0.587- 18 0.97 7 1.66
5 0.329 0.236 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.336 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.270 0.515 0.712- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.534 0.644 0.383- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.329 0.113 0.657- 5 1.49
10 0.213 0.239 0.481- 5 1.49
11 0.654 0.271 0.319- 6 1.48
12 0.683 0.355 0.547- 6 1.49
13 0.122 0.514 0.723- 7 1.49
14 0.335 0.557 0.839- 7 1.49
15 0.399 0.704 0.360- 8 1.49
16 0.621 0.686 0.268- 8 1.50
17 0.593 0.696 0.511- 8 1.50
18 0.301 0.709 0.590- 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)
0.467054340 0.235912710 0.484334290
0.526385020 0.479597390 0.386177180
0.325918080 0.365586860 0.674479120
0.318561300 0.614200400 0.587042600
0.329451110 0.236468830 0.573765350
0.587845030 0.335741410 0.434422600
0.270466500 0.515488620 0.711848110
0.534238900 0.644391260 0.383324340
0.329132940 0.113328190 0.657494050
0.212899190 0.238969030 0.480719860
0.654119530 0.271142370 0.318921080
0.682792960 0.354706740 0.547296170
0.121548290 0.514247270 0.722884070
0.335162880 0.557451760 0.839104600
0.399428530 0.703737660 0.360428430
0.621329760 0.686034540 0.268497180
0.593136020 0.696260280 0.510726060
0.300615720 0.709252630 0.589592900
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)
0.46705434 0.23591271 0.48433429
0.52638502 0.47959739 0.38617718
0.32591808 0.36558686 0.67447912
0.31856130 0.61420040 0.58704260
0.32945111 0.23646883 0.57376535
0.58784503 0.33574141 0.43442260
0.27046650 0.51548862 0.71184811
0.53423890 0.64439126 0.38332434
0.32913294 0.11332819 0.65749405
0.21289919 0.23896903 0.48071986
0.65411953 0.27114237 0.31892108
0.68279296 0.35470674 0.54729617
0.12154829 0.51424727 0.72288407
0.33516288 0.55745176 0.83910460
0.39942853 0.70373766 0.36042843
0.62132976 0.68603454 0.26849718
0.59313602 0.69626028 0.51072606
0.30061572 0.70925263 0.58959290
position of ions in cartesian coordinates (Angst):
4.67054340 2.35912710 4.84334290
5.26385020 4.79597390 3.86177180
3.25918080 3.65586860 6.74479120
3.18561300 6.14200400 5.87042600
3.29451110 2.36468830 5.73765350
5.87845030 3.35741410 4.34422600
2.70466500 5.15488620 7.11848110
5.34238900 6.44391260 3.83324340
3.29132940 1.13328190 6.57494050
2.12899190 2.38969030 4.80719860
6.54119530 2.71142370 3.18921080
6.82792960 3.54706740 5.47296170
1.21548290 5.14247270 7.22884070
3.35162880 5.57451760 8.39104600
3.99428530 7.03737660 3.60428430
6.21329760 6.86034540 2.68497180
5.93136020 6.96260280 5.10726060
3.00615720 7.09252630 5.89592900
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4069 (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) : 0.3669255E+03 (-0.1431894E+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 = 965.71112004
-Hartree energ DENC = -2759.87929855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96008851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00404647
eigenvalues EBANDS = -271.58718065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.92550087 eV
energy without entropy = 366.92954734 energy(sigma->0) = 366.92684970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3637838E+03 (-0.3504614E+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 = 965.71112004
-Hartree energ DENC = -2759.87929855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96008851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144971
eigenvalues EBANDS = -635.37648352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.14169419 eV
energy without entropy = 3.14024447 energy(sigma->0) = 3.14121095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9871538E+02 (-0.9839564E+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 = 965.71112004
-Hartree energ DENC = -2759.87929855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96008851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02442734
eigenvalues EBANDS = -734.11483666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57368133 eV
energy without entropy = -95.59810867 energy(sigma->0) = -95.58182377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4566485E+01 (-0.4556835E+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 = 965.71112004
-Hartree energ DENC = -2759.87929855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96008851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03181468
eigenvalues EBANDS = -738.68870861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14016594 eV
energy without entropy = -100.17198062 energy(sigma->0) = -100.15077083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8915834E-01 (-0.8912306E-01)
number of electron 49.9999846 magnetization
augmentation part 2.6724262 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27303E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2759.87929855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96008851
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03128601
eigenvalues EBANDS = -738.77733828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22932428 eV
energy without entropy = -100.26061029 energy(sigma->0) = -100.23975295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8575065E+01 (-0.3063650E+01)
number of electron 49.9999875 magnetization
augmentation part 2.1127968 magnetization
Broyden mixing:
rms(total) = 0.11616E+01 rms(broyden)= 0.11612E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
1.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2862.92408919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65538431
PAW double counting = 3100.95558161 -3039.36752206
entropy T*S EENTRO = 0.02631465
eigenvalues EBANDS = -632.34620005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65425950 eV
energy without entropy = -91.68057415 energy(sigma->0) = -91.66303105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8427024E+00 (-0.1815793E+00)
number of electron 49.9999878 magnetization
augmentation part 2.0260382 magnetization
Broyden mixing:
rms(total) = 0.48189E+00 rms(broyden)= 0.48182E+00
rms(prec ) = 0.59165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.1388 1.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2889.79834018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75921563
PAW double counting = 4717.88810818 -4656.41743698
entropy T*S EENTRO = 0.02575174
eigenvalues EBANDS = -606.61512670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81155709 eV
energy without entropy = -90.83730882 energy(sigma->0) = -90.82014100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4016344E+00 (-0.5636221E-01)
number of electron 49.9999877 magnetization
augmentation part 2.0485792 magnetization
Broyden mixing:
rms(total) = 0.16690E+00 rms(broyden)= 0.16688E+00
rms(prec ) = 0.23278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.1865 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2905.36403146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01053898
PAW double counting = 5431.89790063 -5370.43305373
entropy T*S EENTRO = 0.02576223
eigenvalues EBANDS = -591.89331054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40992266 eV
energy without entropy = -90.43568489 energy(sigma->0) = -90.41851007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9507726E-01 (-0.1352908E-01)
number of electron 49.9999877 magnetization
augmentation part 2.0526030 magnetization
Broyden mixing:
rms(total) = 0.45210E-01 rms(broyden)= 0.45187E-01
rms(prec ) = 0.93063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
2.3046 1.0941 1.1670 1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2921.39151012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01596643
PAW double counting = 5731.60031169 -5670.18956472
entropy T*S EENTRO = 0.02470475
eigenvalues EBANDS = -576.72102465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31484539 eV
energy without entropy = -90.33955014 energy(sigma->0) = -90.32308031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8320223E-02 (-0.4225318E-02)
number of electron 49.9999878 magnetization
augmentation part 2.0430742 magnetization
Broyden mixing:
rms(total) = 0.33428E-01 rms(broyden)= 0.33412E-01
rms(prec ) = 0.62866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.0591 2.0591 0.8902 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2928.90335435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33184218
PAW double counting = 5760.93999700 -5699.54285791
entropy T*S EENTRO = 0.02443577
eigenvalues EBANDS = -569.50285909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30652517 eV
energy without entropy = -90.33096094 energy(sigma->0) = -90.31467043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2762318E-02 (-0.6008624E-03)
number of electron 49.9999878 magnetization
augmentation part 2.0450625 magnetization
Broyden mixing:
rms(total) = 0.11823E-01 rms(broyden)= 0.11819E-01
rms(prec ) = 0.37269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
2.6410 2.3153 0.9755 0.9755 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2931.28662003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34189510
PAW double counting = 5719.96565787 -5658.53783932
entropy T*S EENTRO = 0.02551611
eigenvalues EBANDS = -567.16416845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30928749 eV
energy without entropy = -90.33480360 energy(sigma->0) = -90.31779286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2639790E-02 (-0.5095198E-03)
number of electron 49.9999877 magnetization
augmentation part 2.0464693 magnetization
Broyden mixing:
rms(total) = 0.12158E-01 rms(broyden)= 0.12155E-01
rms(prec ) = 0.24740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
2.9505 2.6463 1.1972 1.1972 0.9507 1.0898 1.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2934.78384200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43659659
PAW double counting = 5711.47929946 -5650.03661947
entropy T*S EENTRO = 0.02549113
eigenvalues EBANDS = -563.77912422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31192728 eV
energy without entropy = -90.33741841 energy(sigma->0) = -90.32042432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4958484E-02 (-0.3332161E-03)
number of electron 49.9999878 magnetization
augmentation part 2.0446982 magnetization
Broyden mixing:
rms(total) = 0.10109E-01 rms(broyden)= 0.10104E-01
rms(prec ) = 0.16170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
3.6216 2.6109 2.0416 1.0149 1.0149 0.8701 1.0420 1.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2936.70584294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44944580
PAW double counting = 5695.77300666 -5634.32457779
entropy T*S EENTRO = 0.02472835
eigenvalues EBANDS = -561.87991707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31688576 eV
energy without entropy = -90.34161412 energy(sigma->0) = -90.32512855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2703030E-02 (-0.8786496E-04)
number of electron 49.9999878 magnetization
augmentation part 2.0446015 magnetization
Broyden mixing:
rms(total) = 0.72566E-02 rms(broyden)= 0.72558E-02
rms(prec ) = 0.10873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
4.3138 2.5586 2.2676 1.1738 1.1738 0.9518 0.9518 0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.53087625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46895807
PAW double counting = 5703.45431354 -5642.00445769
entropy T*S EENTRO = 0.02487688
eigenvalues EBANDS = -561.07867458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31958879 eV
energy without entropy = -90.34446567 energy(sigma->0) = -90.32788109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2382513E-02 (-0.1137854E-03)
number of electron 49.9999878 magnetization
augmentation part 2.0451659 magnetization
Broyden mixing:
rms(total) = 0.30116E-02 rms(broyden)= 0.30045E-02
rms(prec ) = 0.54666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7698
5.2093 2.5921 2.2994 1.2348 0.9477 1.0138 1.1747 1.1747 1.0255 1.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.88407119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47232605
PAW double counting = 5702.52896352 -5641.07958581
entropy T*S EENTRO = 0.02517356
eigenvalues EBANDS = -560.73104867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32197131 eV
energy without entropy = -90.34714487 energy(sigma->0) = -90.33036249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1567550E-02 (-0.1751448E-04)
number of electron 49.9999878 magnetization
augmentation part 2.0454202 magnetization
Broyden mixing:
rms(total) = 0.20978E-02 rms(broyden)= 0.20973E-02
rms(prec ) = 0.35294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8915
5.9158 3.0671 2.5897 1.8954 1.1659 1.1659 0.9186 1.0300 1.0300 1.0143
1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.87278477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46359227
PAW double counting = 5702.90250018 -5641.45259469
entropy T*S EENTRO = 0.02517941
eigenvalues EBANDS = -560.73570249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32353886 eV
energy without entropy = -90.34871826 energy(sigma->0) = -90.33193199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1100829E-02 (-0.1257199E-04)
number of electron 49.9999878 magnetization
augmentation part 2.0454689 magnetization
Broyden mixing:
rms(total) = 0.13255E-02 rms(broyden)= 0.13253E-02
rms(prec ) = 0.19039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9133
6.4996 3.1835 2.3603 2.2851 1.0252 1.0252 1.1861 1.1861 1.3317 1.0240
0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.94327049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46108659
PAW double counting = 5704.14633632 -5642.69691943
entropy T*S EENTRO = 0.02520890
eigenvalues EBANDS = -560.66335281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32463968 eV
energy without entropy = -90.34984858 energy(sigma->0) = -90.33304265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3154001E-03 (-0.3976184E-05)
number of electron 49.9999878 magnetization
augmentation part 2.0451947 magnetization
Broyden mixing:
rms(total) = 0.53536E-03 rms(broyden)= 0.53462E-03
rms(prec ) = 0.85102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9762
7.1188 3.6927 2.4280 2.4280 1.0186 1.0186 1.4037 1.4037 1.1662 1.1662
0.9443 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.94226204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46015721
PAW double counting = 5703.85701438 -5642.40800249
entropy T*S EENTRO = 0.02516298
eigenvalues EBANDS = -560.66329636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32495508 eV
energy without entropy = -90.35011806 energy(sigma->0) = -90.33334274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1432433E-03 (-0.1278694E-05)
number of electron 49.9999878 magnetization
augmentation part 2.0452383 magnetization
Broyden mixing:
rms(total) = 0.36059E-03 rms(broyden)= 0.36030E-03
rms(prec ) = 0.53132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.3177 3.9790 2.5465 2.1688 1.7096 1.7096 1.0182 1.0182 1.1683 1.1683
1.2158 0.9505 0.9505 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.90477241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45856199
PAW double counting = 5703.85401816 -5642.40463821
entropy T*S EENTRO = 0.02515177
eigenvalues EBANDS = -560.69969085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32509833 eV
energy without entropy = -90.35025010 energy(sigma->0) = -90.33348225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5933063E-04 (-0.7368279E-06)
number of electron 49.9999878 magnetization
augmentation part 2.0452625 magnetization
Broyden mixing:
rms(total) = 0.29089E-03 rms(broyden)= 0.29078E-03
rms(prec ) = 0.40031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0115
7.7327 4.4403 2.6808 2.5174 1.9506 1.0136 1.0136 1.1323 1.1323 1.2719
1.2719 1.1417 0.9717 0.9717 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.90871516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45911546
PAW double counting = 5703.81196280 -5642.36256788
entropy T*S EENTRO = 0.02516496
eigenvalues EBANDS = -560.69638906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32515766 eV
energy without entropy = -90.35032262 energy(sigma->0) = -90.33354598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2843213E-04 (-0.3509994E-06)
number of electron 49.9999878 magnetization
augmentation part 2.0452473 magnetization
Broyden mixing:
rms(total) = 0.17499E-03 rms(broyden)= 0.17493E-03
rms(prec ) = 0.23706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9801
7.7573 4.5316 2.6085 2.6085 1.9955 1.3136 1.3136 1.0195 1.0195 1.3399
1.1605 1.1605 0.9958 0.9958 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.90942208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45924424
PAW double counting = 5703.62733744 -5642.17798313
entropy T*S EENTRO = 0.02516930
eigenvalues EBANDS = -560.69580308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32518609 eV
energy without entropy = -90.35035539 energy(sigma->0) = -90.33357586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6525235E-05 (-0.1837783E-06)
number of electron 49.9999878 magnetization
augmentation part 2.0452473 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.71112004
-Hartree energ DENC = -2937.90928327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45918710
PAW double counting = 5703.57933797 -5642.12999933
entropy T*S EENTRO = 0.02516441
eigenvalues EBANDS = -560.69587072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32519262 eV
energy without entropy = -90.35035702 energy(sigma->0) = -90.33358075
--------------------------------------------------------------------------------------------------------
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 -79.6446 2 -79.5452 3 -79.7250 4 -79.6516 5 -93.1345
6 -93.0282 7 -93.0478 8 -92.5668 9 -39.6995 10 -39.6698
11 -39.6162 12 -39.6150 13 -39.5496 14 -39.5464 15 -39.4862
16 -39.3544 17 -39.5152 18 -44.0790
E-fermi : -5.7038 XC(G=0): -2.6393 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2650 2.00000
2 -23.9664 2.00000
3 -23.6265 2.00000
4 -23.3018 2.00000
5 -14.0559 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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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
13.671 -16.751 -0.047 -0.019 0.009 0.059 0.024 -0.011
-16.751 20.554 0.060 0.024 -0.011 -0.075 -0.031 0.014
-0.047 0.060 -10.247 0.017 -0.040 12.658 -0.022 0.054
-0.019 0.024 0.017 -10.246 0.063 -0.022 12.656 -0.084
0.009 -0.011 -0.040 0.063 -10.327 0.054 -0.084 12.764
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0.024 -0.031 -0.022 12.656 -0.084 0.030 -15.552 0.113
-0.011 0.014 0.054 -0.084 12.764 -0.072 0.113 -15.696
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.066 -0.030 0.066 0.027 -0.012
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0.164 0.153 2.282 -0.033 0.080 0.290 -0.023 0.055
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0.027 0.012 -0.023 0.290 -0.087 -0.007 0.043 -0.024
-0.012 -0.006 0.055 -0.087 0.398 0.016 -0.024 0.073
------------------------ 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 -92.18946 1149.46124 -91.56275 -54.91922 -85.80066 -657.55616
Hartree 697.06061 1518.16862 722.68515 -38.19872 -54.34755 -471.58862
E(xc) -204.44553 -203.27465 -204.46296 -0.05013 -0.08471 -0.41694
Local -1198.78572 -3202.77717 -1227.59033 88.40295 138.11168 1115.56413
n-local 16.31030 16.11310 16.22054 -0.36302 -0.10964 0.33041
augment 8.14079 5.54459 8.17839 0.31260 0.11046 0.51446
Kinetic 763.45348 705.98732 766.22342 4.94270 2.36122 12.67121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9224738 -3.2438881 -2.7754885 0.1271717 0.2407947 -0.4815177
in kB -4.6823212 -5.1972840 -4.4468248 0.2037516 0.3857959 -0.7714767
external PRESSURE = -4.7754767 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
-----------------------------------------------------------------------------------------------
-.454E+02 0.192E+03 0.606E+02 0.489E+02 -.211E+03 -.684E+02 -.354E+01 0.192E+02 0.782E+01 0.656E-03 -.541E-03 -.341E-03
-.373E+02 -.394E+02 0.135E+03 0.235E+02 0.357E+02 -.144E+03 0.138E+02 0.370E+01 0.915E+01 0.611E-03 0.286E-04 0.307E-03
0.374E+02 0.662E+02 -.160E+03 -.268E+02 -.703E+02 0.173E+03 -.106E+02 0.426E+01 -.128E+02 0.186E-03 -.292E-03 0.470E-04
0.476E+02 -.132E+03 0.278E+02 -.313E+02 0.111E+03 -.527E+02 -.163E+02 0.208E+02 0.250E+02 0.307E-03 0.321E-03 -.724E-04
0.113E+03 0.142E+03 -.777E+01 -.115E+03 -.144E+03 0.734E+01 0.242E+01 0.211E+01 0.385E+00 0.399E-03 -.111E-03 -.313E-04
-.167E+03 0.604E+02 0.356E+02 0.171E+03 -.609E+02 -.356E+02 -.386E+01 0.624E+00 0.140E-01 0.314E-03 -.111E-02 0.256E-03
0.100E+03 -.572E+02 -.147E+03 -.102E+03 0.592E+02 0.150E+03 0.185E+01 -.185E+01 -.276E+01 0.709E-04 -.261E-03 0.257E-04
-.469E+02 -.145E+03 0.549E+02 0.477E+02 0.149E+03 -.555E+02 -.730E+00 -.395E+01 0.486E+00 0.147E-03 0.882E-03 -.381E-04
0.931E+01 0.430E+02 -.265E+02 -.930E+01 -.456E+02 0.283E+02 -.261E-02 0.260E+01 -.179E+01 0.225E-04 -.805E-04 -.203E-04
0.451E+02 0.156E+02 0.272E+02 -.475E+02 -.155E+02 -.291E+02 0.244E+01 -.481E-01 0.198E+01 -.372E-04 -.469E-04 -.195E-04
-.326E+02 0.241E+02 0.374E+02 0.341E+02 -.256E+02 -.400E+02 -.144E+01 0.140E+01 0.252E+01 0.293E-04 -.122E-03 0.441E-04
-.454E+02 0.248E+01 -.285E+02 0.475E+02 -.202E+01 0.310E+02 -.201E+01 -.384E+00 -.240E+01 0.211E-04 -.881E-04 -.302E-04
0.494E+02 -.559E+01 -.166E+02 -.525E+02 0.554E+01 0.168E+02 0.312E+01 0.249E-01 -.224E+00 -.789E-04 -.405E-04 0.216E-04
-.858E+01 -.173E+02 -.474E+02 0.994E+01 0.181E+02 0.502E+02 -.140E+01 -.889E+00 -.271E+01 0.359E-04 0.212E-04 0.540E-04
0.254E+02 -.306E+02 0.246E+02 -.282E+02 0.318E+02 -.251E+02 0.283E+01 -.121E+01 0.471E+00 0.910E-04 0.944E-04 0.228E-04
-.258E+02 -.221E+02 0.330E+02 0.275E+02 0.229E+02 -.353E+02 -.175E+01 -.855E+00 0.234E+01 0.210E-04 0.112E-03 -.237E-05
-.287E+02 -.290E+02 -.235E+02 0.298E+02 0.301E+02 0.260E+02 -.119E+01 -.105E+01 -.262E+01 -.355E-04 0.736E-04 -.477E-04
0.255E+02 -.103E+03 -.375E+01 -.270E+02 0.112E+03 0.379E+01 0.143E+01 -.824E+01 0.197E-01 0.386E-04 0.148E-03 0.884E-05
-----------------------------------------------------------------------------------------------
0.150E+02 -.363E+02 -.249E+02 0.675E-13 -.995E-13 0.786E-13 -.150E+02 0.362E+02 0.249E+02 0.280E-02 -.101E-02 0.184E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67054 2.35913 4.84334 0.007422 0.008024 -0.013938
5.26385 4.79597 3.86177 0.042416 -0.018220 -0.013949
3.25918 3.65587 6.74479 -0.087951 0.130850 0.076595
3.18561 6.14200 5.87043 -0.056773 -0.239041 0.154549
3.29451 2.36469 5.73765 -0.013980 -0.083415 -0.040779
5.87845 3.35741 4.34423 -0.083195 0.074741 -0.036574
2.70466 5.15489 7.11848 0.060047 0.085271 -0.098170
5.34239 6.44391 3.83324 0.039080 0.116800 -0.081463
3.29133 1.13328 6.57494 0.004096 0.011670 -0.021724
2.12899 2.38969 4.80720 -0.010135 0.024392 0.038283
6.54120 2.71142 3.18921 0.028527 -0.084329 -0.083530
6.82793 3.54707 5.47296 0.052891 0.074294 0.057466
1.21548 5.14247 7.22884 0.046945 -0.025301 0.016108
3.35163 5.57452 8.39105 -0.044697 -0.037439 0.033572
3.99429 7.03738 3.60428 0.073654 -0.044482 -0.062186
6.21330 6.86035 2.68497 0.018944 -0.057792 0.085372
5.93136 6.96260 5.10726 -0.005545 0.000035 -0.071386
3.00616 7.09253 5.89593 -0.071747 0.063941 0.061754
-----------------------------------------------------------------------------------
total drift: 0.027887 -0.023371 0.018046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3251926161 eV
energy without entropy= -90.3503570215 energy(sigma->0) = -90.33358075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.233 2.976 0.005 4.213
3 1.233 2.980 0.005 4.218
4 1.243 2.953 0.010 4.206
5 0.671 0.958 0.309 1.938
6 0.671 0.961 0.309 1.942
7 0.673 0.956 0.297 1.926
8 0.685 0.969 0.203 1.858
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.404
User time (sec): 158.645
System time (sec): 0.760
Elapsed time (sec): 159.542
Maximum memory used (kb): 895204.
Average memory used (kb): N/A
Minor page faults: 119070
Major page faults: 0
Voluntary context switches: 2382