./iterations/neb0_image09_iter120_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 02:04:39
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 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.562 0.452 0.401- 6 1.64 8 1.64
3 0.327 0.353 0.677- 7 1.64 5 1.65
4 0.370 0.582 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.678- 5 1.48
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.352 0.574 0.796- 7 1.49
15 0.323 0.884 0.416- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.536- 8 1.49
18 0.303 0.853 0.481- 15 0.75
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)
0.471859540 0.214603790 0.494033340
0.561899340 0.452071240 0.400811770
0.326876020 0.353130950 0.676513310
0.370348560 0.582239610 0.539907390
0.335194110 0.216191720 0.585162370
0.603658760 0.299301060 0.444559260
0.297241100 0.514746200 0.670660120
0.508016520 0.598848960 0.451348480
0.338757950 0.100729310 0.678402120
0.217848850 0.210648470 0.493616270
0.658879730 0.231113850 0.324888520
0.702375420 0.307311330 0.556119400
0.151160540 0.538492550 0.657176010
0.351572160 0.574275750 0.795662580
0.322574060 0.883718780 0.415848740
0.476126780 0.677705800 0.329955220
0.612242120 0.664723980 0.535516490
0.303454580 0.852664620 0.480876570
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)
0.47185954 0.21460379 0.49403334
0.56189934 0.45207124 0.40081177
0.32687602 0.35313095 0.67651331
0.37034856 0.58223961 0.53990739
0.33519411 0.21619172 0.58516237
0.60365876 0.29930106 0.44455926
0.29724110 0.51474620 0.67066012
0.50801652 0.59884896 0.45134848
0.33875795 0.10072931 0.67840212
0.21784885 0.21064847 0.49361627
0.65887973 0.23111385 0.32488852
0.70237542 0.30731133 0.55611940
0.15116054 0.53849255 0.65717601
0.35157216 0.57427575 0.79566258
0.32257406 0.88371878 0.41584874
0.47612678 0.67770580 0.32995522
0.61224212 0.66472398 0.53551649
0.30345458 0.85266462 0.48087657
position of ions in cartesian coordinates (Angst):
4.71859540 2.14603790 4.94033340
5.61899340 4.52071240 4.00811770
3.26876020 3.53130950 6.76513310
3.70348560 5.82239610 5.39907390
3.35194110 2.16191720 5.85162370
6.03658760 2.99301060 4.44559260
2.97241100 5.14746200 6.70660120
5.08016520 5.98848960 4.51348480
3.38757950 1.00729310 6.78402120
2.17848850 2.10648470 4.93616270
6.58879730 2.31113850 3.24888520
7.02375420 3.07311330 5.56119400
1.51160540 5.38492550 6.57176010
3.51572160 5.74275750 7.95662580
3.22574060 8.83718780 4.15848740
4.76126780 6.77705800 3.29955220
6.12242120 6.64723980 5.35516490
3.03454580 8.52664620 4.80876570
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4065 (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 : 624
total energy-change (2. order) : 0.3746128E+03 (-0.1428175E+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 = 1076.81634655
-Hartree energ DENC = -2868.09783152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08272416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01911411
eigenvalues EBANDS = -266.93239793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.61277336 eV
energy without entropy = 374.59365925 energy(sigma->0) = 374.60640199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721332E+03 (-0.3598038E+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 = 1076.81634655
-Hartree energ DENC = -2868.09783152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08272416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00373770
eigenvalues EBANDS = -639.05020236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47959253 eV
energy without entropy = 2.47585482 energy(sigma->0) = 2.47834662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9930256E+02 (-0.9896717E+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 = 1076.81634655
-Hartree energ DENC = -2868.09783152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08272416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449515
eigenvalues EBANDS = -738.36351871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82296637 eV
energy without entropy = -96.83746153 energy(sigma->0) = -96.82779809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4435305E+01 (-0.4426036E+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 = 1076.81634655
-Hartree energ DENC = -2868.09783152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08272416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01861405
eigenvalues EBANDS = -742.80294217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25827093 eV
energy without entropy = -101.27688499 energy(sigma->0) = -101.26447562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8648756E-01 (-0.8644995E-01)
number of electron 50.0000054 magnetization
augmentation part 2.7000821 magnetization
Broyden mixing:
rms(total) = 0.22703E+01 rms(broyden)= 0.22695E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -2868.09783152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08272416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826777
eigenvalues EBANDS = -742.88908345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34475850 eV
energy without entropy = -101.36302627 energy(sigma->0) = -101.35084776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8668625E+01 (-0.3091191E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1315438 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -2970.13935610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91918976
PAW double counting = 3156.11512060 -3094.50668816
entropy T*S EENTRO = 0.01732814
eigenvalues EBANDS = -637.53322554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67613355 eV
energy without entropy = -92.69346170 energy(sigma->0) = -92.68190960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8711533E+00 (-0.1713497E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0455564 magnetization
Broyden mixing:
rms(total) = 0.47970E+00 rms(broyden)= 0.47963E+00
rms(prec ) = 0.58380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1115 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -2996.55661959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10016998
PAW double counting = 4873.78344091 -4812.30026247
entropy T*S EENTRO = 0.01536802
eigenvalues EBANDS = -612.29857483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80498024 eV
energy without entropy = -91.82034826 energy(sigma->0) = -91.81010292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3773369E+00 (-0.5421225E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0642027 magnetization
Broyden mixing:
rms(total) = 0.16337E+00 rms(broyden)= 0.16336E+00
rms(prec ) = 0.22272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1955 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3012.26916555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40521510
PAW double counting = 5642.32241345 -5580.85113310
entropy T*S EENTRO = 0.01417199
eigenvalues EBANDS = -597.50064300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42764336 eV
energy without entropy = -91.44181534 energy(sigma->0) = -91.43236735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8252483E-01 (-0.1317051E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0665083 magnetization
Broyden mixing:
rms(total) = 0.42485E-01 rms(broyden)= 0.42463E-01
rms(prec ) = 0.85887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
2.4460 1.0963 1.0963 1.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3028.08904640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40998739
PAW double counting = 5944.63112826 -5883.21235450
entropy T*S EENTRO = 0.01414792
eigenvalues EBANDS = -582.55047895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34511852 eV
energy without entropy = -91.35926644 energy(sigma->0) = -91.34983449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.8756847E-02 (-0.4641578E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0557687 magnetization
Broyden mixing:
rms(total) = 0.30474E-01 rms(broyden)= 0.30462E-01
rms(prec ) = 0.53387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
2.4830 2.4830 0.9536 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3038.16422009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80262283
PAW double counting = 5955.93170374 -5894.52802956
entropy T*S EENTRO = 0.01448181
eigenvalues EBANDS = -572.84441815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33636167 eV
energy without entropy = -91.35084348 energy(sigma->0) = -91.34118894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4499050E-02 (-0.1350225E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0633895 magnetization
Broyden mixing:
rms(total) = 0.14523E-01 rms(broyden)= 0.14515E-01
rms(prec ) = 0.30103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
2.8115 1.9404 1.9404 0.9512 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3039.23723935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70131218
PAW double counting = 5874.35783733 -5812.90553838
entropy T*S EENTRO = 0.01440859
eigenvalues EBANDS = -571.72313884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34086072 eV
energy without entropy = -91.35526931 energy(sigma->0) = -91.34566359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2847807E-02 (-0.2946848E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0637039 magnetization
Broyden mixing:
rms(total) = 0.11556E-01 rms(broyden)= 0.11555E-01
rms(prec ) = 0.19722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7973
3.6984 2.5591 2.0195 0.9710 1.0288 1.1521 1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3042.30308699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80226791
PAW double counting = 5891.21363051 -5829.75908769
entropy T*S EENTRO = 0.01438077
eigenvalues EBANDS = -568.76331079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34370853 eV
energy without entropy = -91.35808930 energy(sigma->0) = -91.34850212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3916320E-02 (-0.1886252E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0606391 magnetization
Broyden mixing:
rms(total) = 0.44621E-02 rms(broyden)= 0.44575E-02
rms(prec ) = 0.87577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
4.5183 2.5603 2.1879 1.5336 0.9767 0.9970 1.1527 1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.04182188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82398383
PAW double counting = 5895.04528201 -5833.59310385
entropy T*S EENTRO = 0.01442784
eigenvalues EBANDS = -567.04789055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34762485 eV
energy without entropy = -91.36205269 energy(sigma->0) = -91.35243413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3417082E-02 (-0.5566108E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0607911 magnetization
Broyden mixing:
rms(total) = 0.30164E-02 rms(broyden)= 0.30148E-02
rms(prec ) = 0.50948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9418
5.5746 2.6711 2.4010 1.6055 0.9172 1.0662 1.0662 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.55885140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82571858
PAW double counting = 5899.73987696 -5838.28760421
entropy T*S EENTRO = 0.01445246
eigenvalues EBANDS = -566.53613206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35104193 eV
energy without entropy = -91.36549439 energy(sigma->0) = -91.35585942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1457694E-02 (-0.1388560E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0602941 magnetization
Broyden mixing:
rms(total) = 0.32047E-02 rms(broyden)= 0.32043E-02
rms(prec ) = 0.44738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
6.1023 2.7300 2.1978 2.0300 0.9622 0.9622 1.2294 1.2294 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.77829410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83117414
PAW double counting = 5901.22705349 -5839.77674065
entropy T*S EENTRO = 0.01444066
eigenvalues EBANDS = -566.32163092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35249963 eV
energy without entropy = -91.36694029 energy(sigma->0) = -91.35731318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1240156E-02 (-0.3180817E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0614255 magnetization
Broyden mixing:
rms(total) = 0.19582E-02 rms(broyden)= 0.19560E-02
rms(prec ) = 0.26993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0078
6.8705 3.2262 2.5250 2.0050 1.1569 1.1569 1.2188 0.9515 0.9515 1.0115
1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.57831942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81507802
PAW double counting = 5892.66491570 -5831.21137925
entropy T*S EENTRO = 0.01441156
eigenvalues EBANDS = -566.50994413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35373978 eV
energy without entropy = -91.36815134 energy(sigma->0) = -91.35854364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2550829E-03 (-0.3945650E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0613520 magnetization
Broyden mixing:
rms(total) = 0.13278E-02 rms(broyden)= 0.13277E-02
rms(prec ) = 0.17362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
7.0334 3.3286 2.5414 2.0992 1.4669 1.1236 1.1236 1.1421 1.1421 0.9451
0.9451 0.7635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.61161098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81676810
PAW double counting = 5894.54309243 -5833.09035834
entropy T*S EENTRO = 0.01442564
eigenvalues EBANDS = -566.47780947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35399487 eV
energy without entropy = -91.36842050 energy(sigma->0) = -91.35880341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2220396E-03 (-0.5229944E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0612420 magnetization
Broyden mixing:
rms(total) = 0.11020E-02 rms(broyden)= 0.11012E-02
rms(prec ) = 0.14045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
7.2917 4.0137 2.5041 2.5041 1.7875 1.1431 1.1431 1.0671 1.0671 0.9064
0.9064 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.58778524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81594113
PAW double counting = 5894.68381583 -5833.23106222
entropy T*S EENTRO = 0.01443582
eigenvalues EBANDS = -566.50105998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35421691 eV
energy without entropy = -91.36865273 energy(sigma->0) = -91.35902885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1025844E-03 (-0.9909037E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0611502 magnetization
Broyden mixing:
rms(total) = 0.56098E-03 rms(broyden)= 0.56091E-03
rms(prec ) = 0.71491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.6224 4.2901 2.7068 2.3936 1.9211 1.0381 1.0381 1.1640 1.1640 1.1025
1.1025 0.9389 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.57792480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81581934
PAW double counting = 5894.95601657 -5833.50343766
entropy T*S EENTRO = 0.01443048
eigenvalues EBANDS = -566.51072117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35431949 eV
energy without entropy = -91.36874997 energy(sigma->0) = -91.35912965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3572735E-04 (-0.1625683E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0610220 magnetization
Broyden mixing:
rms(total) = 0.35373E-03 rms(broyden)= 0.35301E-03
rms(prec ) = 0.46452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
7.7300 4.5460 2.6311 2.6311 1.7233 0.9771 0.9771 1.3954 1.2285 1.2285
1.1688 1.1688 0.9324 0.9324 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.59638199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81707451
PAW double counting = 5895.50281405 -5834.05047911
entropy T*S EENTRO = 0.01442580
eigenvalues EBANDS = -566.49330624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35435522 eV
energy without entropy = -91.36878102 energy(sigma->0) = -91.35916382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1868718E-04 (-0.2841098E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0610327 magnetization
Broyden mixing:
rms(total) = 0.22096E-03 rms(broyden)= 0.22094E-03
rms(prec ) = 0.28583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.8888 4.7923 2.7702 2.6402 2.0356 1.8144 1.0158 1.0158 1.2130 1.2130
1.1348 1.1348 0.9299 0.9299 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.58767158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81652555
PAW double counting = 5895.55427932 -5834.10190801
entropy T*S EENTRO = 0.01442814
eigenvalues EBANDS = -566.50152507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35437391 eV
energy without entropy = -91.36880204 energy(sigma->0) = -91.35918329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.7259201E-05 (-0.2408337E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0610327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.81634655
-Hartree energ DENC = -3044.59053317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81673068
PAW double counting = 5895.74775825 -5834.29542151
entropy T*S EENTRO = 0.01443029
eigenvalues EBANDS = -566.49884345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35438116 eV
energy without entropy = -91.36881146 energy(sigma->0) = -91.35919126
--------------------------------------------------------------------------------------------------------
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 -79.6906 2 -79.6967 3 -79.7214 4 -79.7344 5 -93.1435
6 -93.1330 7 -93.1559 8 -93.1443 9 -39.6885 10 -39.6602
11 -39.6985 12 -39.6428 13 -39.6996 14 -39.6951 15 -40.4351
16 -39.6855 17 -39.6661 18 -40.4442
E-fermi : -5.7280 XC(G=0): -2.5966 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3191 2.00000
2 -23.7931 2.00000
3 -23.7872 2.00000
4 -23.2387 2.00000
5 -14.2792 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.568 0.052 0.026 -0.003 -0.066 -0.033 0.004
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0.002 -0.003 -0.037 0.065 -10.344 0.049 -0.087 12.787
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 85.24909 1242.75708 -251.19194 -66.18357 -57.49156 -732.39594
Hartree 793.42774 1693.74159 557.41683 -50.56575 -37.68456 -473.74236
E(xc) -204.62335 -204.04533 -204.71063 -0.02863 -0.10239 -0.64754
Local -1459.20372 -3496.68577 -891.33522 116.45755 91.16615 1181.02133
n-local 15.11057 14.43107 14.84848 -0.06808 0.32713 0.75757
augment 7.63141 6.97930 7.88980 0.02854 0.06122 0.79380
Kinetic 751.89656 732.75031 756.47101 0.15912 3.51219 24.08418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9786415 -2.5386887 -3.0786257 -0.2008133 -0.2118088 -0.1289653
in kB -4.7723119 -4.0674295 -4.9325043 -0.3217385 -0.3393552 -0.2066252
external PRESSURE = -4.5907486 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.187E+03 0.587E+02 0.359E+02 -.204E+03 -.670E+02 -.913E+00 0.167E+02 0.834E+01 0.617E-04 -.621E-04 0.710E-05
-.120E+03 -.418E+02 0.168E+03 0.122E+03 0.429E+02 -.187E+03 -.219E+01 -.111E+01 0.188E+02 0.141E-03 0.190E-03 -.909E-04
0.739E+02 0.558E+02 -.191E+03 -.697E+02 -.609E+02 0.210E+03 -.420E+01 0.511E+01 -.190E+02 -.837E-04 0.558E-05 0.249E-03
0.936E+02 -.156E+03 0.191E+02 -.106E+03 0.166E+03 -.276E+02 0.127E+02 -.983E+01 0.856E+01 0.188E-03 0.404E-04 0.594E-04
0.113E+03 0.141E+03 -.234E+02 -.116E+03 -.143E+03 0.234E+02 0.256E+01 0.231E+01 0.437E-01 0.428E-03 0.997E-04 -.122E-03
-.168E+03 0.784E+02 0.404E+02 0.172E+03 -.793E+02 -.403E+02 -.328E+01 0.921E+00 -.111E+00 -.422E-03 -.328E-03 0.175E-03
0.110E+03 -.901E+02 -.130E+03 -.112E+03 0.917E+02 0.132E+03 0.179E+01 -.157E+01 -.220E+01 0.395E-04 -.181E-03 0.178E-03
-.798E+02 -.154E+03 0.575E+02 0.815E+02 0.156E+03 -.582E+02 -.174E+01 -.289E+01 0.716E+00 0.363E-04 0.983E-04 -.145E-05
0.837E+01 0.405E+02 -.320E+02 -.829E+01 -.430E+02 0.340E+02 -.793E-01 0.250E+01 -.202E+01 -.137E-04 -.247E-04 0.163E-04
0.458E+02 0.164E+02 0.253E+02 -.483E+02 -.166E+02 -.273E+02 0.249E+01 0.126E+00 0.195E+01 0.141E-05 0.238E-05 0.185E-04
-.298E+02 0.256E+02 0.394E+02 0.310E+02 -.271E+02 -.420E+02 -.119E+01 0.148E+01 0.261E+01 0.960E-05 -.218E-04 -.419E-04
-.458E+02 0.715E+01 -.283E+02 0.479E+02 -.702E+01 0.307E+02 -.208E+01 -.170E+00 -.234E+01 0.110E-04 0.156E-04 0.362E-04
0.513E+02 -.150E+02 -.865E+01 -.545E+02 0.155E+02 0.834E+01 0.314E+01 -.510E+00 0.290E+00 -.245E-04 -.123E-04 0.553E-04
-.511E+01 -.247E+02 -.484E+02 0.628E+01 0.259E+02 0.511E+02 -.116E+01 -.127E+01 -.268E+01 0.526E-05 0.174E-04 0.419E-04
0.439E+01 -.128E+02 0.278E+02 -.305E+01 0.151E+02 -.325E+02 -.131E+01 -.212E+01 0.448E+01 0.375E-04 -.389E-05 0.467E-04
0.126E+01 -.322E+02 0.428E+02 -.197E+01 0.340E+02 -.454E+02 0.700E+00 -.172E+01 0.266E+01 0.212E-04 0.405E-04 -.303E-04
-.396E+02 -.321E+02 -.191E+02 0.418E+02 0.335E+02 0.208E+02 -.219E+01 -.139E+01 -.176E+01 -.134E-04 0.676E-05 0.654E-05
0.170E+02 -.194E+01 -.121E+02 -.184E+02 -.273E+00 0.167E+02 0.133E+01 0.216E+01 -.446E+01 0.535E-04 0.292E-04 -.112E-05
-----------------------------------------------------------------------------------------------
-.440E+01 -.879E+01 -.139E+02 0.110E-12 -.230E-13 -.249E-13 0.436E+01 0.876E+01 0.139E+02 0.477E-03 -.872E-04 0.602E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71860 2.14604 4.94033 0.013965 -0.012443 0.017981
5.61899 4.52071 4.00812 0.023229 0.021348 -0.010623
3.26876 3.53131 6.76513 0.018498 -0.057242 -0.005502
3.70349 5.82240 5.39907 0.010331 0.030524 -0.006370
3.35194 2.16192 5.85162 -0.009652 0.019087 0.027331
6.03659 2.99301 4.44559 -0.013386 0.001184 0.003866
2.97241 5.14746 6.70660 -0.006139 0.010113 0.003230
5.08017 5.98849 4.51348 -0.013047 -0.016051 0.003456
3.38758 1.00729 6.78402 0.010102 -0.001998 -0.000474
2.17849 2.10648 4.93616 0.001437 -0.013686 -0.006564
6.58880 2.31114 3.24889 0.005772 -0.003014 0.013172
7.02375 3.07311 5.56119 0.000271 -0.038518 -0.009401
1.51161 5.38493 6.57176 -0.014264 0.012216 -0.016170
3.51572 5.74276 7.95663 0.013008 -0.003933 -0.002678
3.22574 8.83719 4.15849 0.040259 0.123168 -0.162817
4.76127 6.77706 3.29955 -0.003037 0.009258 0.008305
6.12242 6.64724 5.35516 -0.011203 -0.028463 -0.020019
3.03455 8.52665 4.80877 -0.066145 -0.051552 0.163278
-----------------------------------------------------------------------------------
total drift: -0.040242 -0.034070 -0.006066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3543811649 eV
energy without entropy= -91.3688114569 energy(sigma->0) = -91.35919126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.235 2.975 0.005 4.215
5 0.673 0.955 0.304 1.932
6 0.672 0.957 0.306 1.935
7 0.673 0.957 0.306 1.937
8 0.672 0.955 0.305 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.653
User time (sec): 157.861
System time (sec): 0.792
Elapsed time (sec): 158.818
Maximum memory used (kb): 883232.
Average memory used (kb): N/A
Minor page faults: 177069
Major page faults: 0
Voluntary context switches: 2320