./iterations/neb0_image08_iter60_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 2024.09.29 23:16:32
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 0.472 0.215 0.488- 6 1.65 5 1.65
2 0.556 0.459 0.402- 8 1.64 6 1.64
3 0.332 0.355 0.674- 7 1.65 5 1.65
4 0.366 0.588 0.543- 8 1.64 7 1.65
5 0.334 0.221 0.578- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.675- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.103 0.668- 5 1.49
10 0.217 0.224 0.486- 5 1.50
11 0.662 0.243 0.324- 6 1.48
12 0.697 0.319 0.558- 6 1.49
13 0.151 0.538 0.666- 7 1.49
14 0.354 0.574 0.799- 7 1.49
15 0.333 0.835 0.416- 18 0.74
16 0.476 0.683 0.331- 8 1.48
17 0.606 0.671 0.540- 8 1.49
18 0.320 0.819 0.487- 15 0.74
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)
0.471752320 0.215401250 0.487550170
0.555985600 0.458542730 0.401610320
0.331902340 0.355092620 0.673948860
0.366347990 0.587745410 0.543464840
0.334157410 0.221120610 0.578067690
0.601683100 0.306606330 0.443631400
0.297574120 0.516124460 0.674750880
0.502804090 0.604557430 0.454194990
0.332364680 0.102708040 0.667848080
0.216635200 0.224132130 0.485692510
0.662464420 0.242607340 0.324394880
0.697077910 0.318734160 0.557647660
0.150751920 0.537531850 0.665871820
0.354463990 0.573921430 0.799218950
0.333052210 0.835489120 0.415707760
0.475884240 0.682797750 0.331187620
0.605502590 0.670686250 0.539552020
0.319681990 0.818719060 0.486717550
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)
0.47175232 0.21540125 0.48755017
0.55598560 0.45854273 0.40161032
0.33190234 0.35509262 0.67394886
0.36634799 0.58774541 0.54346484
0.33415741 0.22112061 0.57806769
0.60168310 0.30660633 0.44363140
0.29757412 0.51612446 0.67475088
0.50280409 0.60455743 0.45419499
0.33236468 0.10270804 0.66784808
0.21663520 0.22413213 0.48569251
0.66246442 0.24260734 0.32439488
0.69707791 0.31873416 0.55764766
0.15075192 0.53753185 0.66587182
0.35446399 0.57392143 0.79921895
0.33305221 0.83548912 0.41570776
0.47588424 0.68279775 0.33118762
0.60550259 0.67068625 0.53955202
0.31968199 0.81871906 0.48671755
position of ions in cartesian coordinates (Angst):
4.71752320 2.15401250 4.87550170
5.55985600 4.58542730 4.01610320
3.31902340 3.55092620 6.73948860
3.66347990 5.87745410 5.43464840
3.34157410 2.21120610 5.78067690
6.01683100 3.06606330 4.43631400
2.97574120 5.16124460 6.74750880
5.02804090 6.04557430 4.54194990
3.32364680 1.02708040 6.67848080
2.16635200 2.24132130 4.85692510
6.62464420 2.42607340 3.24394880
6.97077910 3.18734160 5.57647660
1.50751920 5.37531850 6.65871820
3.54463990 5.73921430 7.99218950
3.33052210 8.35489120 4.15707760
4.75884240 6.82797750 3.31187620
6.05502590 6.70686250 5.39552020
3.19681990 8.18719060 4.86717550
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4062 (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) : 0.3761286E+03 (-0.1428097E+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 = 1100.46639426
-Hartree energ DENC = -2891.27377828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22678948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00573457
eigenvalues EBANDS = -266.02137689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.12858113 eV
energy without entropy = 376.12284656 energy(sigma->0) = 376.12666961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3723439E+03 (-0.3586587E+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 = 1100.46639426
-Hartree energ DENC = -2891.27377828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22678948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00530977
eigenvalues EBANDS = -638.36485732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78467591 eV
energy without entropy = 3.77936613 energy(sigma->0) = 3.78290598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1005481E+03 (-0.1002176E+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 = 1100.46639426
-Hartree energ DENC = -2891.27377828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22678948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01526774
eigenvalues EBANDS = -738.92289903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76340784 eV
energy without entropy = -96.77867558 energy(sigma->0) = -96.76849708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4341548E+01 (-0.4331680E+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 = 1100.46639426
-Hartree energ DENC = -2891.27377828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22678948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02018887
eigenvalues EBANDS = -743.26936804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10495572 eV
energy without entropy = -101.12514459 energy(sigma->0) = -101.11168534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8504599E-01 (-0.8500903E-01)
number of electron 49.9999887 magnetization
augmentation part 2.6967228 magnetization
Broyden mixing:
rms(total) = 0.22696E+01 rms(broyden)= 0.22687E+01
rms(prec ) = 0.27720E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -2891.27377828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22678948
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01977392
eigenvalues EBANDS = -743.35399908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19000171 eV
energy without entropy = -101.20977563 energy(sigma->0) = -101.19659302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8624404E+01 (-0.3082633E+01)
number of electron 49.9999903 magnetization
augmentation part 2.1282925 magnetization
Broyden mixing:
rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -2993.05910449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02547859
PAW double counting = 3156.16748032 -3094.55275626
entropy T*S EENTRO = 0.01771728
eigenvalues EBANDS = -638.26595824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56559735 eV
energy without entropy = -92.58331463 energy(sigma->0) = -92.57150311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8722514E+00 (-0.1679241E+00)
number of electron 49.9999904 magnetization
augmentation part 2.0426616 magnetization
Broyden mixing:
rms(total) = 0.48083E+00 rms(broyden)= 0.48076E+00
rms(prec ) = 0.58560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1099 1.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3019.58337356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19179977
PAW double counting = 4873.43295916 -4811.94150530
entropy T*S EENTRO = 0.01552237
eigenvalues EBANDS = -612.91029388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69334599 eV
energy without entropy = -91.70886836 energy(sigma->0) = -91.69852012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3804073E+00 (-0.5601262E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0617220 magnetization
Broyden mixing:
rms(total) = 0.16267E+00 rms(broyden)= 0.16265E+00
rms(prec ) = 0.22264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1888 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3035.46540902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49581503
PAW double counting = 5644.38830545 -5582.90784245
entropy T*S EENTRO = 0.01419774
eigenvalues EBANDS = -597.93955092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31293871 eV
energy without entropy = -91.32713645 energy(sigma->0) = -91.31767129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8378203E-01 (-0.1290975E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0638387 magnetization
Broyden mixing:
rms(total) = 0.42746E-01 rms(broyden)= 0.42723E-01
rms(prec ) = 0.86952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
2.4714 1.0955 1.0955 1.7213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3051.33250352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49079370
PAW double counting = 5944.28171904 -5882.85457349
entropy T*S EENTRO = 0.01410240
eigenvalues EBANDS = -582.93024026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22915668 eV
energy without entropy = -91.24325908 energy(sigma->0) = -91.23385748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9607194E-02 (-0.4804896E-02)
number of electron 49.9999904 magnetization
augmentation part 2.0529439 magnetization
Broyden mixing:
rms(total) = 0.31098E-01 rms(broyden)= 0.31085E-01
rms(prec ) = 0.54111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.5079 2.5079 0.9478 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3061.75181917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89903989
PAW double counting = 5958.75778993 -5897.34615723
entropy T*S EENTRO = 0.01434781
eigenvalues EBANDS = -572.89429617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21954949 eV
energy without entropy = -91.23389730 energy(sigma->0) = -91.22433209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4934144E-02 (-0.1525712E-02)
number of electron 49.9999904 magnetization
augmentation part 2.0612289 magnetization
Broyden mixing:
rms(total) = 0.16812E-01 rms(broyden)= 0.16803E-01
rms(prec ) = 0.31295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
2.8499 2.0283 2.0283 0.9382 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3062.83698487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78288673
PAW double counting = 5864.36358569 -5802.90084475
entropy T*S EENTRO = 0.01428748
eigenvalues EBANDS = -571.74895937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22448363 eV
energy without entropy = -91.23877111 energy(sigma->0) = -91.22924612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2788439E-02 (-0.3256200E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0618055 magnetization
Broyden mixing:
rms(total) = 0.13424E-01 rms(broyden)= 0.13423E-01
rms(prec ) = 0.21131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
3.8249 2.6270 1.9707 0.9600 1.0899 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3065.87259832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88629976
PAW double counting = 5888.26475558 -5826.79953618
entropy T*S EENTRO = 0.01424925
eigenvalues EBANDS = -568.82198762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22727207 eV
energy without entropy = -91.24152131 energy(sigma->0) = -91.23202182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.4130551E-02 (-0.2795713E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0573592 magnetization
Broyden mixing:
rms(total) = 0.55033E-02 rms(broyden)= 0.54958E-02
rms(prec ) = 0.94057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
4.5343 2.5786 2.1786 1.4034 1.1358 1.1358 0.9668 0.9668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3067.67389695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91505231
PAW double counting = 5895.77507078 -5834.31535158
entropy T*S EENTRO = 0.01430902
eigenvalues EBANDS = -567.04813166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23140262 eV
energy without entropy = -91.24571164 energy(sigma->0) = -91.23617229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2870405E-02 (-0.4613810E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0574958 magnetization
Broyden mixing:
rms(total) = 0.41400E-02 rms(broyden)= 0.41392E-02
rms(prec ) = 0.62054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
5.8822 2.7420 2.5024 1.6939 0.9160 1.0732 1.0732 1.1043 1.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.18895459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92171184
PAW double counting = 5901.18689030 -5839.72697929
entropy T*S EENTRO = 0.01433483
eigenvalues EBANDS = -566.54282157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23427303 eV
energy without entropy = -91.24860785 energy(sigma->0) = -91.23905130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2288849E-02 (-0.2296041E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0577684 magnetization
Broyden mixing:
rms(total) = 0.27611E-02 rms(broyden)= 0.27609E-02
rms(prec ) = 0.38667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0192
6.4005 2.7963 2.4546 2.0406 1.1561 1.1561 0.9536 1.0210 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.37577654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92121550
PAW double counting = 5899.78357643 -5838.32468975
entropy T*S EENTRO = 0.01433286
eigenvalues EBANDS = -566.35676583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23656187 eV
energy without entropy = -91.25089473 energy(sigma->0) = -91.24133949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9793648E-03 (-0.2862992E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0591373 magnetization
Broyden mixing:
rms(total) = 0.24484E-02 rms(broyden)= 0.24467E-02
rms(prec ) = 0.31473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0499
6.9158 3.2559 2.5551 2.0334 1.1737 1.1737 1.2456 0.9328 0.9328 1.1648
1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.12137545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90363739
PAW double counting = 5891.17863163 -5829.71643108
entropy T*S EENTRO = 0.01431445
eigenvalues EBANDS = -566.59786362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23754124 eV
energy without entropy = -91.25185569 energy(sigma->0) = -91.24231272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.2963602E-03 (-0.4270681E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0587949 magnetization
Broyden mixing:
rms(total) = 0.12464E-02 rms(broyden)= 0.12461E-02
rms(prec ) = 0.15845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1078
7.3463 3.9118 2.6878 2.2984 1.7921 1.1722 1.1722 1.0944 1.0944 0.9138
0.9049 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.17584515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90683981
PAW double counting = 5893.75222550 -5832.29122410
entropy T*S EENTRO = 0.01433032
eigenvalues EBANDS = -566.54570944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23783760 eV
energy without entropy = -91.25216792 energy(sigma->0) = -91.24261437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.1991739E-03 (-0.3808450E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0584736 magnetization
Broyden mixing:
rms(total) = 0.57576E-03 rms(broyden)= 0.57528E-03
rms(prec ) = 0.72968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
7.4237 4.1090 2.6223 2.3968 1.8184 1.1118 1.1118 1.0293 1.0293 0.9207
0.9207 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.16278637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90690062
PAW double counting = 5894.53449038 -5833.07370009
entropy T*S EENTRO = 0.01433066
eigenvalues EBANDS = -566.55881744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23803677 eV
energy without entropy = -91.25236744 energy(sigma->0) = -91.24281366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3198303E-04 (-0.4640170E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0584329 magnetization
Broyden mixing:
rms(total) = 0.27047E-03 rms(broyden)= 0.27025E-03
rms(prec ) = 0.36985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0475
7.6734 4.2567 2.5665 2.5665 1.8171 1.1875 1.1875 1.2647 1.1439 1.1439
0.9479 0.9479 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.15355863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90650270
PAW double counting = 5894.55005481 -5833.08927607
entropy T*S EENTRO = 0.01432396
eigenvalues EBANDS = -566.56766098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23806876 eV
energy without entropy = -91.25239272 energy(sigma->0) = -91.24284341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4103133E-04 (-0.6465748E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0584297 magnetization
Broyden mixing:
rms(total) = 0.35422E-03 rms(broyden)= 0.35410E-03
rms(prec ) = 0.45421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0593
7.8427 4.7668 2.7819 2.6404 1.9133 1.9133 0.9595 0.9595 1.1178 1.1178
1.0861 1.0861 0.9293 0.9293 0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.15447646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90669494
PAW double counting = 5894.95881341 -5833.49811902
entropy T*S EENTRO = 0.01432378
eigenvalues EBANDS = -566.56689190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23810979 eV
energy without entropy = -91.25243357 energy(sigma->0) = -91.24288438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1064868E-04 (-0.1375849E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0584185 magnetization
Broyden mixing:
rms(total) = 0.25523E-03 rms(broyden)= 0.25522E-03
rms(prec ) = 0.31880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0412
7.9257 4.9083 2.8512 2.6496 1.9809 1.9809 1.1381 1.1381 1.1216 1.1216
1.0701 1.0701 0.9297 0.9297 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.15923661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90697789
PAW double counting = 5895.27722422 -5833.81661850
entropy T*S EENTRO = 0.01432656
eigenvalues EBANDS = -566.56233946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23812044 eV
energy without entropy = -91.25244699 energy(sigma->0) = -91.24289596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.3664708E-05 (-0.2662852E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0584185 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.46639426
-Hartree energ DENC = -3068.16549291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90734402
PAW double counting = 5895.44060394 -5833.98010208
entropy T*S EENTRO = 0.01432929
eigenvalues EBANDS = -566.55635181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23812410 eV
energy without entropy = -91.25245339 energy(sigma->0) = -91.24290053
--------------------------------------------------------------------------------------------------------
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 -79.6748 2 -79.6764 3 -79.7471 4 -79.7368 5 -93.1612
6 -93.1142 7 -93.2012 8 -93.0994 9 -39.6843 10 -39.6592
11 -39.6956 12 -39.6366 13 -39.7614 14 -39.7568 15 -40.4001
16 -39.6433 17 -39.6375 18 -40.4232
E-fermi : -5.7335 XC(G=0): -2.5819 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3337 2.00000
2 -23.7985 2.00000
3 -23.7933 2.00000
4 -23.2423 2.00000
5 -14.2566 2.00000
6 -13.0286 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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--------------------------------------------------------------------------------------------------------
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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-16.757 20.562 0.058 0.029 -0.004 -0.073 -0.036 0.006
-0.046 0.058 -10.250 0.011 -0.037 12.661 -0.014 0.050
-0.022 0.029 0.011 -10.251 0.062 -0.014 12.663 -0.082
0.003 -0.004 -0.037 0.062 -10.341 0.050 -0.082 12.783
0.057 -0.073 12.661 -0.014 0.050 -15.560 0.019 -0.067
0.028 -0.036 -0.014 12.663 -0.082 0.019 -15.562 0.111
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total augmentation occupancy for first ion, spin component: 1
3.002 0.568 0.158 0.075 -0.012 0.064 0.031 -0.005
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0.158 0.149 2.266 -0.026 0.073 0.282 -0.016 0.051
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-0.005 -0.002 0.051 -0.084 0.407 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 63.61864 1262.99050 -226.14489 -79.17660 -44.49144 -721.41014
Hartree 778.04841 1712.98896 577.10803 -58.74040 -35.36299 -468.93894
E(xc) -204.71093 -204.08666 -204.76457 -0.09329 -0.06072 -0.61034
Local -1422.65251 -3537.13724 -934.83205 136.75931 78.11646 1166.72788
n-local 15.20470 14.50091 15.06633 0.18323 0.48738 0.32131
augment 7.60810 6.97263 7.80574 0.02527 -0.02430 0.78883
Kinetic 752.65675 734.49019 755.14461 0.47730 0.97943 23.02382
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6937768 -1.7476593 -3.0837397 -0.5651844 -0.3561750 -0.0975751
in kB -4.3159081 -2.8000601 -4.9406979 -0.9055256 -0.5706555 -0.1563326
external PRESSURE = -4.0188887 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.194E+03 0.660E+02 0.370E+02 -.213E+03 -.752E+02 -.143E+01 0.187E+02 0.925E+01 0.961E-04 -.895E-03 -.401E-03
-.117E+03 -.420E+02 0.169E+03 0.118E+03 0.432E+02 -.189E+03 -.143E+01 -.129E+01 0.191E+02 -.164E-04 0.773E-04 -.381E-03
0.652E+02 0.620E+02 -.192E+03 -.590E+02 -.675E+02 0.210E+03 -.630E+01 0.550E+01 -.185E+02 -.594E-04 -.929E-05 0.215E-03
0.987E+02 -.152E+03 0.122E+02 -.112E+03 0.163E+03 -.201E+02 0.134E+02 -.105E+02 0.799E+01 -.523E-03 0.521E-03 -.276E-03
0.118E+03 0.140E+03 -.166E+02 -.120E+03 -.142E+03 0.167E+02 0.262E+01 0.211E+01 -.699E-01 0.727E-03 -.110E-03 -.470E-03
-.170E+03 0.757E+02 0.390E+02 0.174E+03 -.762E+02 -.388E+02 -.334E+01 0.487E+00 -.111E+00 -.732E-03 -.452E-03 0.104E-03
0.110E+03 -.846E+02 -.137E+03 -.112E+03 0.861E+02 0.139E+03 0.170E+01 -.154E+01 -.232E+01 0.360E-03 0.443E-03 -.705E-03
-.812E+02 -.152E+03 0.566E+02 0.832E+02 0.155E+03 -.574E+02 -.186E+01 -.271E+01 0.646E+00 -.817E-03 -.135E-03 0.397E-03
0.104E+02 0.411E+02 -.302E+02 -.105E+02 -.436E+02 0.321E+02 0.312E-01 0.255E+01 -.194E+01 0.107E-04 -.750E-04 0.469E-05
0.461E+02 0.149E+02 0.263E+02 -.485E+02 -.149E+02 -.282E+02 0.246E+01 -.532E-01 0.194E+01 -.949E-05 -.169E-04 -.317E-04
-.315E+02 0.243E+02 0.391E+02 0.328E+02 -.257E+02 -.417E+02 -.131E+01 0.139E+01 0.260E+01 -.313E-05 -.615E-04 -.490E-04
-.459E+02 0.620E+01 -.292E+02 0.479E+02 -.603E+01 0.316E+02 -.201E+01 -.273E+00 -.239E+01 0.264E-04 -.217E-04 0.423E-04
0.515E+02 -.138E+02 -.107E+02 -.547E+02 0.143E+02 0.104E+02 0.316E+01 -.463E+00 0.192E+00 -.292E-04 0.170E-04 0.698E-05
-.584E+01 -.237E+02 -.489E+02 0.708E+01 0.249E+02 0.516E+02 -.123E+01 -.125E+01 -.268E+01 0.199E-04 0.521E-04 0.486E-04
0.760E+01 -.193E+02 0.310E+02 -.670E+01 0.207E+02 -.362E+02 -.910E+00 -.116E+01 0.498E+01 0.364E-04 0.904E-06 0.447E-04
-.529E+00 -.319E+02 0.437E+02 -.898E-01 0.335E+02 -.463E+02 0.561E+00 -.169E+01 0.270E+01 -.179E-04 0.504E-04 -.269E-04
-.401E+02 -.323E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.141E+01 -.180E+01 -.229E-04 0.393E-04 0.249E-04
0.168E+02 -.160E+02 -.136E+02 -.180E+02 0.149E+02 0.188E+02 0.971E+00 0.121E+01 -.497E+01 0.461E-04 -.315E-04 0.245E-04
-----------------------------------------------------------------------------------------------
-.286E+01 -.968E+01 -.146E+02 0.355E-14 0.197E-12 0.746E-13 0.288E+01 0.968E+01 0.146E+02 -.908E-03 -.606E-03 -.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71752 2.15401 4.87550 -0.018173 0.085896 0.080128
5.55986 4.58543 4.01610 0.024470 -0.058845 -0.016402
3.31902 3.55093 6.73949 -0.041843 0.025395 0.048716
3.66348 5.87745 5.43465 -0.184863 -0.103297 0.124851
3.34157 2.21121 5.78068 0.008087 -0.075875 -0.039047
6.01683 3.06606 4.43631 -0.007487 -0.026273 0.018507
2.97574 5.16124 6.74751 0.076570 -0.043644 -0.130691
5.02804 6.04557 4.54195 0.212526 0.056497 -0.161870
3.32365 1.02708 6.67848 -0.006770 0.005168 -0.036305
2.16635 2.24132 4.85693 0.075270 -0.017568 0.049589
6.62464 2.42607 3.24395 0.012810 -0.019058 0.017377
6.97078 3.18734 5.57648 0.003105 -0.107522 0.009520
1.50752 5.37532 6.65872 -0.007987 -0.003655 -0.016020
3.54464 5.73921 7.99219 0.012957 -0.016141 0.025594
3.33052 8.35489 4.15708 -0.011045 0.252315 -0.275853
4.75884 6.82798 3.31188 -0.058378 -0.019401 0.038765
6.05503 6.70686 5.39552 0.057766 -0.029549 -0.005054
3.19682 8.18719 4.86718 -0.147014 0.095556 0.268195
-----------------------------------------------------------------------------------
total drift: 0.013148 -0.000007 0.014350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2381241013 eV
energy without entropy= -91.2524533930 energy(sigma->0) = -91.24290053
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.968 0.005 4.210
2 1.237 2.976 0.005 4.217
3 1.237 2.970 0.005 4.212
4 1.236 2.977 0.005 4.218
5 0.672 0.952 0.301 1.926
6 0.672 0.957 0.305 1.935
7 0.673 0.956 0.304 1.933
8 0.674 0.961 0.309 1.944
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
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 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.24 26.14
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): 158.579
User time (sec): 157.839
System time (sec): 0.740
Elapsed time (sec): 158.728
Maximum memory used (kb): 894040.
Average memory used (kb): N/A
Minor page faults: 131102
Major page faults: 0
Voluntary context switches: 2336