iterations/neb0_image05_iter68_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 23:39:05
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 0.468 0.222 0.484- 5 1.64 6 1.65
2 0.527 0.476 0.415- 6 1.64 8 1.68
3 0.329 0.360 0.673- 7 1.63 5 1.66
4 0.346 0.599 0.552- 18 1.03 7 1.67 8 2.03
5 0.331 0.227 0.574- 9 1.48 10 1.48 1 1.64 3 1.66
6 0.589 0.328 0.443- 11 1.50 12 1.50 2 1.64 1 1.65
7 0.289 0.517 0.686- 13 1.47 14 1.47 3 1.63 4 1.67
8 0.503 0.642 0.431- 16 1.50 17 1.51 15 1.65 2 1.68 4 2.03
9 0.329 0.110 0.663- 5 1.48
10 0.215 0.233 0.482- 5 1.48
11 0.654 0.275 0.319- 6 1.50
12 0.688 0.340 0.556- 6 1.50
13 0.143 0.539 0.681- 7 1.47
14 0.348 0.571 0.810- 7 1.47
15 0.393 0.765 0.427- 8 1.65
16 0.533 0.679 0.288- 8 1.50
17 0.600 0.697 0.533- 8 1.51
18 0.326 0.693 0.514- 4 1.03
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)
0.468485960 0.222461190 0.483962050
0.526555470 0.476261520 0.415197130
0.329499220 0.360260560 0.672976020
0.346296630 0.599289720 0.552102900
0.330989270 0.227394980 0.573803930
0.589316400 0.327549440 0.443103670
0.288505160 0.517023550 0.685950090
0.503412190 0.642268130 0.430591120
0.328624640 0.110157070 0.663469920
0.214735660 0.232832210 0.481904160
0.653815830 0.274626640 0.318800650
0.687963090 0.340225190 0.555858930
0.143151720 0.538680000 0.680781240
0.347872260 0.570732720 0.809571550
0.393027710 0.764708020 0.427275970
0.532558450 0.678961730 0.288392470
0.599651960 0.696546280 0.533157070
0.325624500 0.692539020 0.514159110
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)
0.46848596 0.22246119 0.48396205
0.52655547 0.47626152 0.41519713
0.32949922 0.36026056 0.67297602
0.34629663 0.59928972 0.55210290
0.33098927 0.22739498 0.57380393
0.58931640 0.32754944 0.44310367
0.28850516 0.51702355 0.68595009
0.50341219 0.64226813 0.43059112
0.32862464 0.11015707 0.66346992
0.21473566 0.23283221 0.48190416
0.65381583 0.27462664 0.31880065
0.68796309 0.34022519 0.55585893
0.14315172 0.53868000 0.68078124
0.34787226 0.57073272 0.80957155
0.39302771 0.76470802 0.42727597
0.53255845 0.67896173 0.28839247
0.59965196 0.69654628 0.53315707
0.32562450 0.69253902 0.51415911
position of ions in cartesian coordinates (Angst):
4.68485960 2.22461190 4.83962050
5.26555470 4.76261520 4.15197130
3.29499220 3.60260560 6.72976020
3.46296630 5.99289720 5.52102900
3.30989270 2.27394980 5.73803930
5.89316400 3.27549440 4.43103670
2.88505160 5.17023550 6.85950090
5.03412190 6.42268130 4.30591120
3.28624640 1.10157070 6.63469920
2.14735660 2.32832210 4.81904160
6.53815830 2.74626640 3.18800650
6.87963090 3.40225190 5.55858930
1.43151720 5.38680000 6.80781240
3.47872260 5.70732720 8.09571550
3.93027710 7.64708020 4.27275970
5.32558450 6.78961730 2.88392470
5.99651960 6.96546280 5.33157070
3.25624500 6.92539020 5.14159110
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 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 : 632
total energy-change (2. order) : 0.3732195E+03 (-0.1430925E+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 = 1137.46080785
-Hartree energ DENC = -2929.96328514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66958665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01088431
eigenvalues EBANDS = -267.68335013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.21946153 eV
energy without entropy = 373.20857722 energy(sigma->0) = 373.21583343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3692246E+03 (-0.3572693E+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 = 1137.46080785
-Hartree energ DENC = -2929.96328514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66958665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00332748
eigenvalues EBANDS = -636.90034945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.99490538 eV
energy without entropy = 3.99157790 energy(sigma->0) = 3.99379622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9783162E+02 (-0.9747734E+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 = 1137.46080785
-Hartree energ DENC = -2929.96328514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66958665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178966
eigenvalues EBANDS = -734.74042831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.83671131 eV
energy without entropy = -93.84850097 energy(sigma->0) = -93.84064119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4695083E+01 (-0.4682519E+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 = 1137.46080785
-Hartree energ DENC = -2929.96328514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66958665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159822
eigenvalues EBANDS = -739.43531945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.53179389 eV
energy without entropy = -98.54339210 energy(sigma->0) = -98.53565996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1017854E+00 (-0.1017439E+00)
number of electron 49.9999999 magnetization
augmentation part 2.6626841 magnetization
Broyden mixing:
rms(total) = 0.21827E+01 rms(broyden)= 0.21818E+01
rms(prec ) = 0.26805E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -2929.96328514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66958665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159797
eigenvalues EBANDS = -739.53710459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.63357927 eV
energy without entropy = -98.64517724 energy(sigma->0) = -98.63744526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8230756E+01 (-0.2872519E+01)
number of electron 49.9999999 magnetization
augmentation part 2.1127979 magnetization
Broyden mixing:
rms(total) = 0.11194E+01 rms(broyden)= 0.11190E+01
rms(prec ) = 0.12563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3028.73123200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15158538
PAW double counting = 3064.73826467 -3003.06683934
entropy T*S EENTRO = 0.01173187
eigenvalues EBANDS = -637.60229291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40282327 eV
energy without entropy = -90.41455515 energy(sigma->0) = -90.40673390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8405049E+00 (-0.1763600E+00)
number of electron 49.9999999 magnetization
augmentation part 2.0275092 magnetization
Broyden mixing:
rms(total) = 0.46668E+00 rms(broyden)= 0.46662E+00
rms(prec ) = 0.57348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.1308 1.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3054.42953469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20704406
PAW double counting = 4613.22636461 -4551.66080262
entropy T*S EENTRO = 0.01163353
eigenvalues EBANDS = -613.01298235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56231842 eV
energy without entropy = -89.57395195 energy(sigma->0) = -89.56619626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3789317E+00 (-0.5963574E-01)
number of electron 49.9999999 magnetization
augmentation part 2.0486769 magnetization
Broyden mixing:
rms(total) = 0.15393E+00 rms(broyden)= 0.15392E+00
rms(prec ) = 0.21697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
2.1619 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3069.41503272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42838770
PAW double counting = 5303.59295975 -5242.02529190
entropy T*S EENTRO = 0.01161354
eigenvalues EBANDS = -598.87198214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18338673 eV
energy without entropy = -89.19500027 energy(sigma->0) = -89.18725791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8273223E-01 (-0.1228847E-01)
number of electron 49.9999999 magnetization
augmentation part 2.0517635 magnetization
Broyden mixing:
rms(total) = 0.42930E-01 rms(broyden)= 0.42909E-01
rms(prec ) = 0.90023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
2.3717 1.1203 1.1203 1.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3084.69791669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36802020
PAW double counting = 5570.89269171 -5509.37236293
entropy T*S EENTRO = 0.01161474
eigenvalues EBANDS = -584.39866058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10065450 eV
energy without entropy = -89.11226924 energy(sigma->0) = -89.10452608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1081385E-01 (-0.4831815E-02)
number of electron 49.9999999 magnetization
augmentation part 2.0399887 magnetization
Broyden mixing:
rms(total) = 0.33081E-01 rms(broyden)= 0.33067E-01
rms(prec ) = 0.58957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
2.3581 2.3581 0.9152 1.1288 1.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3093.88834994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74759189
PAW double counting = 5615.42227333 -5553.91898783
entropy T*S EENTRO = 0.01161683
eigenvalues EBANDS = -575.55994398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08984065 eV
energy without entropy = -89.10145749 energy(sigma->0) = -89.09371293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2403751E-02 (-0.1049957E-02)
number of electron 49.9999999 magnetization
augmentation part 2.0454110 magnetization
Broyden mixing:
rms(total) = 0.11713E-01 rms(broyden)= 0.11707E-01
rms(prec ) = 0.32035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
2.7264 2.2263 0.9673 1.1340 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3095.58510535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69360982
PAW double counting = 5547.92418863 -5486.37997402
entropy T*S EENTRO = 0.01161653
eigenvalues EBANDS = -573.85253907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09224441 eV
energy without entropy = -89.10386094 energy(sigma->0) = -89.09611658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2242849E-02 (-0.3004861E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0462067 magnetization
Broyden mixing:
rms(total) = 0.11472E-01 rms(broyden)= 0.11470E-01
rms(prec ) = 0.22948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6308
2.7945 2.7945 1.4386 0.9454 1.1906 1.1262 1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3098.18923044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77238792
PAW double counting = 5551.63056508 -5490.07983501
entropy T*S EENTRO = 0.01161643
eigenvalues EBANDS = -571.33595027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09448725 eV
energy without entropy = -89.10610368 energy(sigma->0) = -89.09835940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.5468353E-02 (-0.2028779E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0450924 magnetization
Broyden mixing:
rms(total) = 0.64635E-02 rms(broyden)= 0.64613E-02
rms(prec ) = 0.11958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
3.8900 2.3579 2.3579 0.9325 1.1046 1.1046 1.0266 1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3099.92104784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77959107
PAW double counting = 5543.42714904 -5481.86995571
entropy T*S EENTRO = 0.01161639
eigenvalues EBANDS = -569.62326761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09995561 eV
energy without entropy = -89.11157200 energy(sigma->0) = -89.10382774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2312582E-02 (-0.6245033E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0442851 magnetization
Broyden mixing:
rms(total) = 0.43721E-02 rms(broyden)= 0.43712E-02
rms(prec ) = 0.77907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7941
4.6588 2.6018 2.2885 0.9132 1.0955 1.2012 1.2012 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3100.92874518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81175374
PAW double counting = 5553.85689622 -5492.30142882
entropy T*S EENTRO = 0.01161655
eigenvalues EBANDS = -568.64831974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10226819 eV
energy without entropy = -89.11388473 energy(sigma->0) = -89.10614037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3184509E-02 (-0.8587541E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0445244 magnetization
Broyden mixing:
rms(total) = 0.35748E-02 rms(broyden)= 0.35723E-02
rms(prec ) = 0.52968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
5.6786 2.7293 2.0344 1.7498 1.0658 1.0658 1.1424 1.1424 0.9088 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3101.12054827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80046084
PAW double counting = 5548.16884323 -5486.61441785
entropy T*S EENTRO = 0.01161674
eigenvalues EBANDS = -568.44736642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10545270 eV
energy without entropy = -89.11706943 energy(sigma->0) = -89.10932494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7357698E-03 (-0.1022128E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0446424 magnetization
Broyden mixing:
rms(total) = 0.19612E-02 rms(broyden)= 0.19610E-02
rms(prec ) = 0.32208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
6.2883 2.9296 2.3098 2.0087 1.1196 1.1196 0.9269 1.0504 1.0504 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3101.09763231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79561018
PAW double counting = 5548.86430474 -5487.30928655
entropy T*S EENTRO = 0.01161667
eigenvalues EBANDS = -568.46676025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10618847 eV
energy without entropy = -89.11780514 energy(sigma->0) = -89.11006069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1059516E-02 (-0.2253193E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0447357 magnetization
Broyden mixing:
rms(total) = 0.14490E-02 rms(broyden)= 0.14470E-02
rms(prec ) = 0.20930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9350
6.7636 3.2268 2.5348 2.0665 1.0705 1.0705 1.3803 1.1454 1.1454 0.9593
0.9593 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3101.13394552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79408999
PAW double counting = 5550.84424372 -5489.28921913
entropy T*S EENTRO = 0.01161661
eigenvalues EBANDS = -568.42999270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10724798 eV
energy without entropy = -89.11886459 energy(sigma->0) = -89.11112019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3054611E-03 (-0.3281246E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0447716 magnetization
Broyden mixing:
rms(total) = 0.81416E-03 rms(broyden)= 0.81394E-03
rms(prec ) = 0.11448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
7.1784 3.7138 2.6135 2.1580 1.5127 1.0905 1.0905 1.1196 1.1196 1.1231
1.1231 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3101.11610448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79312115
PAW double counting = 5550.52759054 -5488.97267533
entropy T*S EENTRO = 0.01161661
eigenvalues EBANDS = -568.44706099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10755344 eV
energy without entropy = -89.11917006 energy(sigma->0) = -89.11142565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.1656395E-03 (-0.2797162E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0447830 magnetization
Broyden mixing:
rms(total) = 0.41972E-03 rms(broyden)= 0.41909E-03
rms(prec ) = 0.58962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
7.4084 4.2485 2.5790 2.3747 1.8269 1.0912 1.0912 1.1491 1.1491 1.2928
1.0737 1.0737 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3101.10023149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79227424
PAW double counting = 5550.59428546 -5489.03925099
entropy T*S EENTRO = 0.01161662
eigenvalues EBANDS = -568.46237196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10771908 eV
energy without entropy = -89.11933570 energy(sigma->0) = -89.11159129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.7852182E-04 (-0.9883461E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0446828 magnetization
Broyden mixing:
rms(total) = 0.32838E-03 rms(broyden)= 0.32822E-03
rms(prec ) = 0.43418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0077
7.5939 4.4873 2.8327 2.5765 1.9686 1.0666 1.0666 1.2979 1.0794 1.0794
1.1418 1.1418 0.9397 0.9397 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3101.10026557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79267685
PAW double counting = 5550.71069321 -5489.15591516
entropy T*S EENTRO = 0.01161663
eigenvalues EBANDS = -568.46256261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10779761 eV
energy without entropy = -89.11941423 energy(sigma->0) = -89.11166981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1948419E-04 (-0.2709398E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0446530 magnetization
Broyden mixing:
rms(total) = 0.28093E-03 rms(broyden)= 0.28090E-03
rms(prec ) = 0.35913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0267
7.7751 4.7721 2.9222 2.5592 2.0450 1.1142 1.1142 1.3780 1.3780 1.3244
1.1757 1.1757 0.9613 0.9613 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3101.09949120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79269747
PAW double counting = 5550.55435352 -5488.99956659
entropy T*S EENTRO = 0.01161662
eigenvalues EBANDS = -568.46338596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10781709 eV
energy without entropy = -89.11943371 energy(sigma->0) = -89.11168930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.9131162E-05 (-0.3262116E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0446530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.46080785
-Hartree energ DENC = -3101.09725287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79249085
PAW double counting = 5550.32566257 -5488.77078674
entropy T*S EENTRO = 0.01161661
eigenvalues EBANDS = -568.46551568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10782622 eV
energy without entropy = -89.11944283 energy(sigma->0) = -89.11169842
--------------------------------------------------------------------------------------------------------
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 -79.6048 2 -79.1545 3 -80.0238 4 -80.6473 5 -93.2363
6 -92.9397 7 -93.5244 8 -92.9820 9 -39.8122 10 -39.8143
11 -39.4607 12 -39.3985 13 -40.0889 14 -40.1009 15 -38.9261
16 -38.8774 17 -39.4156 18 -43.7236
E-fermi : -5.0657 XC(G=0): -2.5898 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0270 2.00000
2 -24.1845 2.00000
3 -23.6766 2.00000
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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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-16.741 20.541 0.064 0.031 -0.012 -0.080 -0.040 0.015
-0.050 0.064 -10.243 0.011 -0.040 12.652 -0.015 0.053
-0.025 0.031 0.011 -10.237 0.060 -0.015 12.644 -0.080
0.010 -0.012 -0.040 0.060 -10.320 0.053 -0.080 12.755
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0.031 -0.040 -0.015 12.644 -0.080 0.020 -15.535 0.107
-0.012 0.015 0.053 -0.080 12.755 -0.072 0.107 -15.684
total augmentation occupancy for first ion, spin component: 1
2.997 0.565 0.176 0.083 -0.034 0.071 0.034 -0.014
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0.176 0.164 2.282 -0.029 0.077 0.292 -0.017 0.055
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-0.014 -0.006 0.055 -0.081 0.397 0.015 -0.023 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -16.74310 1340.58354 -186.38176 -82.12318 -106.37442 -701.64795
Hartree 745.02231 1721.40041 634.67619 -50.22831 -63.38223 -484.07151
E(xc) -204.29977 -203.31984 -204.48739 -0.03288 -0.31626 -0.68084
Local -1313.16973 -3607.75277 -1042.21446 128.00353 162.26515 1169.31160
n-local 13.22823 14.90558 15.99728 -1.85608 1.10782 2.01743
augment 8.02105 6.09356 8.00836 0.57381 0.25753 0.39485
Kinetic 758.37575 716.57804 764.21946 6.60084 5.69612 13.21590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0322101 -3.9784234 -2.6492683 0.9377325 -0.7462824 -1.4605177
in kB -3.2559610 -6.3741398 -4.2445977 1.5024138 -1.1956768 -2.3400084
external PRESSURE = -4.6248995 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
-----------------------------------------------------------------------------------------------
-.472E+02 0.204E+03 0.727E+02 0.511E+02 -.224E+03 -.827E+02 -.393E+01 0.205E+02 0.102E+02 0.121E-03 -.506E-03 -.428E-03
-.878E+02 -.342E+02 0.143E+03 0.807E+02 0.346E+02 -.152E+03 0.705E+01 -.404E+00 0.942E+01 -.190E-03 0.261E-03 0.560E-06
0.566E+02 0.721E+02 -.187E+03 -.483E+02 -.799E+02 0.203E+03 -.830E+01 0.769E+01 -.166E+02 -.174E-03 0.282E-03 -.576E-03
0.887E+02 -.116E+03 -.818E+01 -.804E+02 0.104E+03 -.507E+00 -.828E+01 0.128E+02 0.870E+01 0.386E-03 -.574E-03 -.180E-03
0.118E+03 0.142E+03 -.139E+02 -.121E+03 -.145E+03 0.133E+02 0.243E+01 0.286E+01 0.564E+00 0.916E-04 -.774E-03 -.758E-03
-.176E+03 0.656E+02 0.466E+02 0.180E+03 -.652E+02 -.466E+02 -.322E+01 0.752E-01 -.405E-01 0.143E-04 -.332E-03 -.967E-04
0.104E+03 -.773E+02 -.146E+03 -.107E+03 0.783E+02 0.149E+03 0.274E+01 -.955E+00 -.317E+01 0.804E-04 0.140E-02 -.767E-03
-.597E+02 -.148E+03 0.619E+02 0.684E+02 0.154E+03 -.664E+02 -.845E+01 -.560E+01 0.412E+01 -.414E-03 0.102E-03 0.240E-03
0.106E+02 0.422E+02 -.293E+02 -.107E+02 -.450E+02 0.314E+02 0.303E-01 0.258E+01 -.199E+01 -.113E-04 -.103E-03 -.362E-04
0.464E+02 0.155E+02 0.270E+02 -.490E+02 -.154E+02 -.291E+02 0.249E+01 -.103E+00 0.201E+01 -.302E-04 -.335E-04 -.616E-04
-.323E+02 0.203E+02 0.403E+02 0.335E+02 -.213E+02 -.427E+02 -.135E+01 0.109E+01 0.261E+01 0.515E-04 -.805E-04 -.656E-04
-.467E+02 0.501E+01 -.278E+02 0.486E+02 -.486E+01 0.300E+02 -.200E+01 -.291E+00 -.229E+01 0.586E-04 -.198E-04 0.475E-05
0.523E+02 -.125E+02 -.133E+02 -.559E+02 0.130E+02 0.132E+02 0.325E+01 -.491E+00 0.129E+00 -.229E-04 0.347E-04 -.178E-04
-.699E+01 -.220E+02 -.495E+02 0.845E+01 0.233E+02 0.524E+02 -.132E+01 -.119E+01 -.279E+01 0.111E-04 0.864E-04 0.261E-04
0.117E+02 -.442E+02 0.214E+02 -.123E+02 0.458E+02 -.220E+02 0.901E+00 -.191E+01 0.577E+00 0.487E-04 -.379E-04 0.119E-04
-.132E+02 -.242E+02 0.448E+02 0.141E+02 0.249E+02 -.477E+02 -.510E+00 -.772E+00 0.287E+01 0.266E-04 0.579E-04 -.271E-05
-.384E+02 -.297E+02 -.212E+02 0.402E+02 0.307E+02 0.229E+02 -.192E+01 -.112E+01 -.204E+01 -.426E-04 0.331E-04 -.290E-04
0.390E+02 -.875E+02 0.240E+02 -.407E+02 0.929E+02 -.259E+02 0.140E+01 -.554E+01 0.222E+01 0.158E-03 -.706E-03 0.296E-03
-----------------------------------------------------------------------------------------------
0.190E+02 -.292E+02 -.145E+02 -.568E-13 -.711E-13 -.249E-13 -.190E+02 0.292E+02 0.145E+02 0.164E-03 -.911E-03 -.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68486 2.22461 4.83962 -0.016394 0.056917 0.132147
5.26555 4.76262 4.15197 0.003849 0.066619 0.050242
3.29499 3.60261 6.72976 0.025495 -0.106225 -0.116512
3.46297 5.99290 5.52103 0.027907 -0.049172 0.006347
3.30989 2.27395 5.73804 0.215624 0.047289 -0.023099
5.89316 3.27549 4.43104 0.075095 0.455793 -0.061454
2.88505 5.17024 6.85950 -0.136345 0.010748 0.052025
5.03412 6.42268 4.30591 0.207101 0.336821 -0.378805
3.28625 1.10157 6.63470 -0.035620 -0.154646 0.043088
2.14736 2.32832 4.81904 -0.117860 0.002309 -0.023995
6.53816 2.74627 3.18801 -0.108084 0.032793 0.169502
6.87963 3.40225 5.55859 -0.114982 -0.140524 -0.123312
1.43152 5.38680 6.80781 -0.348625 -0.046438 0.083880
3.47872 5.70733 8.09572 0.145648 0.057236 0.152841
3.93028 7.64708 4.27276 0.300752 -0.227760 -0.034756
5.32558 6.78962 2.88392 0.344602 -0.090198 -0.024379
5.99652 6.96546 5.33157 -0.176138 -0.139243 -0.265537
3.25625 6.92539 5.14159 -0.292024 -0.112320 0.361779
-----------------------------------------------------------------------------------
total drift: 0.017592 -0.012117 -0.017055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1078262212 eV
energy without entropy= -89.1194428297 energy(sigma->0) = -89.11169842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.964 0.006 4.209
2 1.233 2.971 0.004 4.208
3 1.236 2.974 0.005 4.216
4 1.247 2.962 0.007 4.217
5 0.675 0.956 0.300 1.931
6 0.668 0.947 0.304 1.919
7 0.678 0.968 0.299 1.946
8 0.657 0.885 0.229 1.771
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.148 0.001 0.000 0.149
16 0.152 0.001 0.000 0.152
17 0.149 0.001 0.000 0.149
18 0.131 0.006 0.000 0.137
--------------------------------------------------
tot 9.13 15.64 1.15 25.92
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.365
User time (sec): 157.493
System time (sec): 0.872
Elapsed time (sec): 158.480
Maximum memory used (kb): 888808.
Average memory used (kb): N/A
Minor page faults: 171922
Major page faults: 0
Voluntary context switches: 2934