iterations/neb0_image01_iter248_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 08:04:57
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 0.463 0.259 0.479- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.371 0.682- 5 1.64 7 1.65
4 0.271 0.634 0.624- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.120 0.644- 5 1.49
10 0.209 0.259 0.481- 5 1.49
11 0.664 0.251 0.327- 6 1.48
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.748- 7 1.49
14 0.322 0.545 0.861- 7 1.49
15 0.406 0.681 0.308- 8 1.49
16 0.648 0.706 0.280- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.358 0.676 0.614- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.462861240 0.259045820 0.479243440
0.555386850 0.477685800 0.349644890
0.322131220 0.370666290 0.681533710
0.271120890 0.634261110 0.623889420
0.327143290 0.249568290 0.570917210
0.596033160 0.338245150 0.426173970
0.254047850 0.511739080 0.733190470
0.539920740 0.641292360 0.358998640
0.331193470 0.120228880 0.644270100
0.208797500 0.258869820 0.480774330
0.663634310 0.250882520 0.327027220
0.683104760 0.370997000 0.542708980
0.107175530 0.494151390 0.747988730
0.321949800 0.545456020 0.861381580
0.406148640 0.680592850 0.307508270
0.648216210 0.706415830 0.279688770
0.552887650 0.686452390 0.501709000
0.358332800 0.675967130 0.614409160
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)
0.46286124 0.25904582 0.47924344
0.55538685 0.47768580 0.34964489
0.32213122 0.37066629 0.68153371
0.27112089 0.63426111 0.62388942
0.32714329 0.24956829 0.57091721
0.59603316 0.33824515 0.42617397
0.25404785 0.51173908 0.73319047
0.53992074 0.64129236 0.35899864
0.33119347 0.12022888 0.64427010
0.20879750 0.25886982 0.48077433
0.66363431 0.25088252 0.32702722
0.68310476 0.37099700 0.54270898
0.10717553 0.49415139 0.74798873
0.32194980 0.54545602 0.86138158
0.40614864 0.68059285 0.30750827
0.64821621 0.70641583 0.27968877
0.55288765 0.68645239 0.50170900
0.35833280 0.67596713 0.61440916
position of ions in cartesian coordinates (Angst):
4.62861240 2.59045820 4.79243440
5.55386850 4.77685800 3.49644890
3.22131220 3.70666290 6.81533710
2.71120890 6.34261110 6.23889420
3.27143290 2.49568290 5.70917210
5.96033160 3.38245150 4.26173970
2.54047850 5.11739080 7.33190470
5.39920740 6.41292360 3.58998640
3.31193470 1.20228880 6.44270100
2.08797500 2.58869820 4.80774330
6.63634310 2.50882520 3.27027220
6.83104760 3.70997000 5.42708980
1.07175530 4.94151390 7.47988730
3.21949800 5.45456020 8.61381580
4.06148640 6.80592850 3.07508270
6.48216210 7.06415830 2.79688770
5.52887650 6.86452390 5.01709000
3.58332800 6.75967130 6.14409160
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4058 (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) : 0.3655594E+03 (-0.1429871E+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 = 835.33785336
-Hartree energ DENC = -2629.94416694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84104916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00153993
eigenvalues EBANDS = -272.40170279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.55939071 eV
energy without entropy = 365.55785078 energy(sigma->0) = 365.55887740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3622882E+03 (-0.3491092E+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 = 835.33785336
-Hartree energ DENC = -2629.94416694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84104916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00264720
eigenvalues EBANDS = -634.69104722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27115356 eV
energy without entropy = 3.26850636 energy(sigma->0) = 3.27027116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9875684E+02 (-0.9841052E+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 = 835.33785336
-Hartree energ DENC = -2629.94416694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84104916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02101060
eigenvalues EBANDS = -733.46625403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48568985 eV
energy without entropy = -95.50670045 energy(sigma->0) = -95.49269338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4746612E+01 (-0.4734366E+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 = 835.33785336
-Hartree energ DENC = -2629.94416694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84104916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03076554
eigenvalues EBANDS = -738.22262143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23230231 eV
energy without entropy = -100.26306785 energy(sigma->0) = -100.24255749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9361421E-01 (-0.9356923E-01)
number of electron 50.0000080 magnetization
augmentation part 2.6720617 magnetization
Broyden mixing:
rms(total) = 0.22207E+01 rms(broyden)= 0.22197E+01
rms(prec ) = 0.27311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2629.94416694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84104916
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03035214
eigenvalues EBANDS = -738.31582222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32591651 eV
energy without entropy = -100.35626865 energy(sigma->0) = -100.33603389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8628681E+01 (-0.3102373E+01)
number of electron 50.0000067 magnetization
augmentation part 2.1085923 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2732.99407685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61197317
PAW double counting = 3103.58950414 -3042.00312756
entropy T*S EENTRO = 0.02145845
eigenvalues EBANDS = -631.89597124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69723535 eV
energy without entropy = -91.71869379 energy(sigma->0) = -91.70438816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8043959E+00 (-0.1831650E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0218020 magnetization
Broyden mixing:
rms(total) = 0.48409E+00 rms(broyden)= 0.48402E+00
rms(prec ) = 0.58950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
1.1417 1.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2759.03989557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69559079
PAW double counting = 4725.27549274 -4663.79725147
entropy T*S EENTRO = 0.01968425
eigenvalues EBANDS = -607.01946478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89283948 eV
energy without entropy = -90.91252373 energy(sigma->0) = -90.89940089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3770691E+00 (-0.5523261E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0450352 magnetization
Broyden mixing:
rms(total) = 0.16813E+00 rms(broyden)= 0.16812E+00
rms(prec ) = 0.22770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2059 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2773.87713509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93069021
PAW double counting = 5436.95217443 -5375.47476551
entropy T*S EENTRO = 0.01866910
eigenvalues EBANDS = -593.03840806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51577037 eV
energy without entropy = -90.53443946 energy(sigma->0) = -90.52199340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8378598E-01 (-0.1344408E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0482023 magnetization
Broyden mixing:
rms(total) = 0.42390E-01 rms(broyden)= 0.42367E-01
rms(prec ) = 0.83664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.3905 1.1067 1.1067 1.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2789.79967529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96458788
PAW double counting = 5747.76254043 -5686.34089179
entropy T*S EENTRO = 0.01810473
eigenvalues EBANDS = -578.00965491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43198439 eV
energy without entropy = -90.45008912 energy(sigma->0) = -90.43801930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4681354E-02 (-0.4662205E-02)
number of electron 50.0000066 magnetization
augmentation part 2.0371222 magnetization
Broyden mixing:
rms(total) = 0.31915E-01 rms(broyden)= 0.31902E-01
rms(prec ) = 0.53450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.2898 2.2898 0.9142 1.1199 1.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2798.58050831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33865819
PAW double counting = 5784.87298333 -5723.46561401
entropy T*S EENTRO = 0.01777063
eigenvalues EBANDS = -569.58359742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42730304 eV
energy without entropy = -90.44507367 energy(sigma->0) = -90.43322658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3885186E-02 (-0.6867656E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0397761 magnetization
Broyden mixing:
rms(total) = 0.13112E-01 rms(broyden)= 0.13111E-01
rms(prec ) = 0.31375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.6762 1.9448 1.0239 1.1920 1.2353 1.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2799.30474346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27709649
PAW double counting = 5730.41553551 -5668.97445231
entropy T*S EENTRO = 0.01746672
eigenvalues EBANDS = -568.83509574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43118822 eV
energy without entropy = -90.44865495 energy(sigma->0) = -90.43701046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3632434E-02 (-0.7258384E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0444890 magnetization
Broyden mixing:
rms(total) = 0.13579E-01 rms(broyden)= 0.13568E-01
rms(prec ) = 0.23375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.6055 2.6055 0.9545 1.1221 1.1221 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2801.66728142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34672287
PAW double counting = 5729.12046745 -5667.66644442
entropy T*S EENTRO = 0.01709231
eigenvalues EBANDS = -566.55838202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43482066 eV
energy without entropy = -90.45191297 energy(sigma->0) = -90.44051810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2450240E-02 (-0.1789777E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0425107 magnetization
Broyden mixing:
rms(total) = 0.74739E-02 rms(broyden)= 0.74722E-02
rms(prec ) = 0.14501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6383
3.2701 2.5876 1.9723 0.9265 1.0855 1.0855 1.0893 1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2802.58121455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34024798
PAW double counting = 5713.01215252 -5651.55751151
entropy T*S EENTRO = 0.01710960
eigenvalues EBANDS = -565.64105949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43727090 eV
energy without entropy = -90.45438050 energy(sigma->0) = -90.44297410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3057843E-02 (-0.1350384E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0412213 magnetization
Broyden mixing:
rms(total) = 0.63766E-02 rms(broyden)= 0.63736E-02
rms(prec ) = 0.96608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
4.3843 2.4233 2.4019 1.1405 1.1405 1.0597 0.8963 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2803.97097226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37319230
PAW double counting = 5721.50237753 -5660.04812370
entropy T*S EENTRO = 0.01698302
eigenvalues EBANDS = -564.28679020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44032874 eV
energy without entropy = -90.45731176 energy(sigma->0) = -90.44598975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1834548E-02 (-0.3445118E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0401983 magnetization
Broyden mixing:
rms(total) = 0.51276E-02 rms(broyden)= 0.51266E-02
rms(prec ) = 0.73656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7586
5.0617 2.6057 2.4138 1.0678 1.0678 1.3755 1.0727 1.0727 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2804.51124325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38925684
PAW double counting = 5726.64235961 -5665.19101129
entropy T*S EENTRO = 0.01688358
eigenvalues EBANDS = -563.76141333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44216329 eV
energy without entropy = -90.45904687 energy(sigma->0) = -90.44779115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1450080E-02 (-0.9537211E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0423765 magnetization
Broyden mixing:
rms(total) = 0.36078E-02 rms(broyden)= 0.36027E-02
rms(prec ) = 0.50172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8712
6.0786 2.9766 2.5589 1.8492 1.0156 1.0156 1.1252 1.1252 1.0140 0.9539
0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2804.41783170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37307892
PAW double counting = 5720.57115186 -5659.11508751
entropy T*S EENTRO = 0.01683707
eigenvalues EBANDS = -563.84476656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44361337 eV
energy without entropy = -90.46045044 energy(sigma->0) = -90.44922572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7456957E-03 (-0.1261048E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0423929 magnetization
Broyden mixing:
rms(total) = 0.31039E-02 rms(broyden)= 0.31036E-02
rms(prec ) = 0.38910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
6.5142 3.0975 2.4507 2.2387 1.0379 1.0379 1.1452 1.1452 1.0338 0.9865
0.9865 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2804.46070074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37134195
PAW double counting = 5721.76538902 -5660.30959275
entropy T*S EENTRO = 0.01686053
eigenvalues EBANDS = -563.80066164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44435906 eV
energy without entropy = -90.46121960 energy(sigma->0) = -90.44997924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3021132E-03 (-0.1203802E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0421009 magnetization
Broyden mixing:
rms(total) = 0.10956E-02 rms(broyden)= 0.10938E-02
rms(prec ) = 0.14434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
6.9814 3.5718 2.4548 2.4548 1.6685 1.0564 1.0564 1.1378 1.1378 0.9821
0.9821 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2804.42740191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36868908
PAW double counting = 5722.83294629 -5661.37680037
entropy T*S EENTRO = 0.01686208
eigenvalues EBANDS = -563.83196090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44466118 eV
energy without entropy = -90.46152325 energy(sigma->0) = -90.45028187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1433743E-03 (-0.4153242E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0415843 magnetization
Broyden mixing:
rms(total) = 0.83963E-03 rms(broyden)= 0.83880E-03
rms(prec ) = 0.10336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.1922 3.9939 2.6620 2.1943 1.8690 1.0417 1.0417 1.1229 1.1229 1.0835
1.0835 0.9736 0.8488 0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2804.46708165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37172067
PAW double counting = 5725.17606939 -5663.72077031
entropy T*S EENTRO = 0.01685439
eigenvalues EBANDS = -563.79460160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44480455 eV
energy without entropy = -90.46165894 energy(sigma->0) = -90.45042268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3392119E-04 (-0.3283059E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0415354 magnetization
Broyden mixing:
rms(total) = 0.91640E-03 rms(broyden)= 0.91632E-03
rms(prec ) = 0.11290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
7.6691 4.2074 2.4675 2.4675 2.3759 1.5259 1.0659 1.0659 1.1226 1.1226
1.0760 1.0760 0.9264 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2804.47371421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37226452
PAW double counting = 5725.04714848 -5663.59205076
entropy T*S EENTRO = 0.01686418
eigenvalues EBANDS = -563.78835525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44483847 eV
energy without entropy = -90.46170265 energy(sigma->0) = -90.45045986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3847400E-04 (-0.8599050E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0415735 magnetization
Broyden mixing:
rms(total) = 0.47034E-03 rms(broyden)= 0.47021E-03
rms(prec ) = 0.59970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
7.6777 4.3759 2.8187 2.8187 2.1246 1.5558 1.0581 1.0581 1.0535 1.0535
1.0887 1.0887 0.9236 0.8143 0.8143 0.6835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2804.45408900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37147959
PAW double counting = 5723.56738302 -5662.11222375
entropy T*S EENTRO = 0.01686335
eigenvalues EBANDS = -563.80729471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44487695 eV
energy without entropy = -90.46174029 energy(sigma->0) = -90.45049806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5337525E-05 (-0.7529841E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0415735 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.33785336
-Hartree energ DENC = -2804.44442308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37090326
PAW double counting = 5723.35499618 -5661.89964360
entropy T*S EENTRO = 0.01685637
eigenvalues EBANDS = -563.81657597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44488228 eV
energy without entropy = -90.46173866 energy(sigma->0) = -90.45050107
--------------------------------------------------------------------------------------------------------
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 -79.6957 2 -79.7201 3 -79.6446 4 -79.6252 5 -93.1101
6 -93.1201 7 -92.9686 8 -92.8885 9 -39.6424 10 -39.6308
11 -39.6635 12 -39.6417 13 -39.6187 14 -39.5885 15 -39.8189
16 -39.8059 17 -39.9353 18 -43.9085
E-fermi : -5.8153 XC(G=0): -2.6595 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2027 2.00000
2 -24.0188 2.00000
3 -23.6750 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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-16.765 20.572 0.043 0.024 -0.001 -0.055 -0.030 0.001
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-0.019 0.024 0.017 -10.258 0.067 -0.023 12.672 -0.089
0.001 -0.001 -0.040 0.067 -10.344 0.054 -0.089 12.787
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total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.118 0.063 -0.003 0.048 0.026 -0.001
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-0.001 -0.000 0.055 -0.092 0.412 0.016 -0.026 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 -15.65337 854.17119 -3.18201 -33.71108 -83.88493 -598.09988
Hartree 714.24869 1309.55145 780.65062 -42.99857 -45.72824 -425.11443
E(xc) -204.10086 -203.58628 -204.36454 0.08790 -0.08307 -0.35506
Local -1272.51818 -2722.18620 -1370.86680 84.52971 124.92947 1008.54032
n-local 17.03320 16.58135 15.87846 0.37428 -0.53594 -0.18973
augment 6.86356 6.72973 8.14794 -0.55392 0.29526 0.57841
Kinetic 743.40444 728.28091 763.10876 -7.67174 4.83127 14.64956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1894686 -2.9248124 -3.0945075 0.0565868 -0.1761722 0.0091942
in kB -5.1100942 -4.6860681 -4.9579497 0.0906621 -0.2822590 0.0147307
external PRESSURE = -4.9180373 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.161E+03 0.556E+02 0.270E+02 -.175E+03 -.632E+02 -.400E+00 0.139E+02 0.764E+01 -.379E-03 -.902E-03 0.318E-03
-.515E+02 -.343E+02 0.143E+03 0.467E+02 0.289E+02 -.160E+03 0.481E+01 0.542E+01 0.172E+02 0.639E-03 0.329E-03 -.927E-03
0.137E+02 0.615E+02 -.140E+03 -.163E+01 -.648E+02 0.152E+03 -.121E+02 0.337E+01 -.121E+02 -.149E-03 -.416E-03 0.289E-03
0.101E+03 -.161E+03 0.318E+02 -.134E+03 0.168E+03 -.494E+02 0.330E+02 -.707E+01 0.175E+02 -.174E-02 0.104E-02 -.203E-03
0.105E+03 0.136E+03 0.184E+01 -.108E+03 -.138E+03 -.206E+01 0.290E+01 0.230E+01 0.197E+00 -.519E-03 -.559E-03 0.302E-03
-.156E+03 0.664E+02 0.158E+02 0.160E+03 -.673E+02 -.151E+02 -.364E+01 0.915E+00 -.652E+00 0.648E-03 -.347E-03 0.638E-04
0.858E+02 -.327E+02 -.141E+03 -.873E+02 0.344E+02 0.144E+03 0.150E+01 -.172E+01 -.245E+01 -.316E-03 0.143E-02 -.683E-03
-.207E+02 -.144E+03 0.395E+02 0.203E+02 0.148E+03 -.396E+02 0.463E+00 -.308E+01 0.992E-01 0.372E-04 0.696E-03 -.218E-03
0.749E+01 0.447E+02 -.224E+02 -.741E+01 -.474E+02 0.240E+02 -.867E-01 0.277E+01 -.158E+01 -.717E-04 -.131E-03 0.682E-04
0.442E+02 0.134E+02 0.273E+02 -.467E+02 -.132E+02 -.292E+02 0.250E+01 -.195E+00 0.191E+01 -.882E-04 -.585E-04 0.663E-04
-.319E+02 0.306E+02 0.309E+02 0.333E+02 -.325E+02 -.330E+02 -.146E+01 0.189E+01 0.216E+01 0.105E-03 -.133E-03 -.117E-03
-.418E+02 -.798E+00 -.306E+02 0.436E+02 0.147E+01 0.330E+02 -.183E+01 -.679E+00 -.246E+01 0.152E-03 -.581E-05 0.141E-03
0.485E+02 0.897E+00 -.177E+02 -.516E+02 -.126E+01 0.180E+02 0.316E+01 0.362E+00 -.319E+00 -.614E-04 0.712E-04 -.873E-05
-.979E+01 -.137E+02 -.459E+02 0.112E+02 0.144E+02 0.486E+02 -.143E+01 -.709E+00 -.272E+01 -.207E-05 0.997E-04 0.762E-04
0.286E+02 -.239E+02 0.239E+02 -.315E+02 0.247E+02 -.250E+02 0.286E+01 -.825E+00 0.109E+01 -.368E-04 0.810E-04 -.643E-04
-.288E+02 -.266E+02 0.235E+02 0.311E+02 0.280E+02 -.251E+02 -.227E+01 -.136E+01 0.166E+01 0.394E-04 0.853E-04 -.886E-04
-.168E+02 -.286E+02 -.247E+02 0.171E+02 0.295E+02 0.275E+02 -.344E+00 -.912E+00 -.279E+01 0.138E-04 0.126E-03 0.924E-04
-.709E+02 -.595E+02 0.399E+01 0.782E+02 0.632E+02 -.499E+01 -.732E+01 -.372E+01 0.983E+00 -.114E-02 -.352E-03 0.144E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.107E+02 -.253E+02 0.000E+00 0.107E-12 0.213E-13 0.204E+02 0.107E+02 0.253E+02 -.287E-02 0.105E-02 -.748E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62861 2.59046 4.79243 -0.035174 -0.017386 0.010117
5.55387 4.77686 3.49645 -0.003902 0.014689 -0.001881
3.22131 3.70666 6.81534 -0.008944 0.054337 0.026598
2.71121 6.34261 6.23889 -0.014342 0.023301 -0.047923
3.27143 2.49568 5.70917 0.018106 0.001942 -0.021088
5.96033 3.38245 4.26174 0.004320 0.016737 0.004823
2.54048 5.11739 7.33190 0.003750 -0.078120 0.039976
5.39921 6.41292 3.58999 0.065658 -0.010949 0.017233
3.31193 1.20229 6.44270 -0.003189 0.012114 -0.016408
2.08798 2.58870 4.80774 0.008387 -0.016228 0.002920
6.63634 2.50883 3.27027 -0.002963 -0.009032 0.022098
6.83105 3.70997 5.42709 0.011635 -0.011609 -0.000770
1.07176 4.94151 7.47989 0.023975 0.000970 -0.005504
3.21950 5.45456 8.61382 -0.012898 -0.019632 0.007897
4.06149 6.80593 3.07508 -0.023445 0.027169 -0.027495
6.48216 7.06416 2.79689 -0.034037 -0.001131 0.003836
5.52888 6.86452 5.01709 -0.029640 -0.001924 -0.001945
3.58333 6.75967 6.14409 0.032702 0.014752 -0.012483
-----------------------------------------------------------------------------------
total drift: 0.005402 -0.009315 0.004596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4448822840 eV
energy without entropy= -90.4617386565 energy(sigma->0) = -90.45050107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.005 4.219
2 1.234 2.975 0.005 4.213
3 1.236 2.974 0.005 4.214
4 1.245 2.945 0.011 4.201
5 0.670 0.956 0.308 1.935
6 0.670 0.958 0.310 1.938
7 0.675 0.961 0.300 1.935
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.431
User time (sec): 158.651
System time (sec): 0.780
Elapsed time (sec): 159.606
Maximum memory used (kb): 890972.
Average memory used (kb): N/A
Minor page faults: 175476
Major page faults: 0
Voluntary context switches: 3117