./iterations/neb0_image05_iter78_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:06:56
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 0.470 0.224 0.487- 5 1.63 6 1.66
2 0.528 0.479 0.419- 6 1.62 8 1.69
3 0.328 0.358 0.675- 7 1.63 5 1.66
4 0.346 0.597 0.547- 18 1.02 7 1.68 8 2.03
5 0.332 0.225 0.575- 9 1.49 10 1.49 1 1.63 3 1.66
6 0.589 0.330 0.444- 12 1.49 11 1.49 2 1.62 1 1.66
7 0.289 0.516 0.683- 13 1.49 14 1.50 3 1.63 4 1.68
8 0.504 0.646 0.428- 16 1.48 17 1.49 15 1.64 2 1.69 4 2.03
9 0.327 0.105 0.662- 5 1.49
10 0.215 0.233 0.483- 5 1.49
11 0.652 0.278 0.319- 6 1.49
12 0.686 0.337 0.556- 6 1.49
13 0.142 0.541 0.676- 7 1.49
14 0.353 0.573 0.806- 7 1.50
15 0.395 0.768 0.433- 8 1.64
16 0.534 0.676 0.286- 8 1.48
17 0.598 0.696 0.531- 8 1.49
18 0.321 0.692 0.520- 4 1.02
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)
0.469730470 0.223730010 0.486899440
0.528239540 0.478730730 0.418681380
0.327929190 0.357601130 0.674746360
0.346449460 0.596900960 0.547240990
0.332071630 0.224936150 0.575048260
0.589345030 0.330316520 0.443645890
0.288916370 0.515942230 0.683262400
0.503581650 0.645835190 0.428261510
0.327029860 0.104905180 0.662401630
0.215340280 0.232673800 0.483225360
0.652331970 0.277971810 0.319133880
0.686190660 0.337010170 0.556173770
0.141757630 0.540577030 0.675930450
0.353032040 0.573000410 0.805717560
0.395076090 0.768323810 0.433494540
0.533622700 0.675850960 0.286286260
0.598449340 0.695928320 0.531112730
0.320992170 0.692283510 0.519795570
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)
0.46973047 0.22373001 0.48689944
0.52823954 0.47873073 0.41868138
0.32792919 0.35760113 0.67474636
0.34644946 0.59690096 0.54724099
0.33207163 0.22493615 0.57504826
0.58934503 0.33031652 0.44364589
0.28891637 0.51594223 0.68326240
0.50358165 0.64583519 0.42826151
0.32702986 0.10490518 0.66240163
0.21534028 0.23267380 0.48322536
0.65233197 0.27797181 0.31913388
0.68619066 0.33701017 0.55617377
0.14175763 0.54057703 0.67593045
0.35303204 0.57300041 0.80571756
0.39507609 0.76832381 0.43349454
0.53362270 0.67585096 0.28628626
0.59844934 0.69592832 0.53111273
0.32099217 0.69228351 0.51979557
position of ions in cartesian coordinates (Angst):
4.69730470 2.23730010 4.86899440
5.28239540 4.78730730 4.18681380
3.27929190 3.57601130 6.74746360
3.46449460 5.96900960 5.47240990
3.32071630 2.24936150 5.75048260
5.89345030 3.30316520 4.43645890
2.88916370 5.15942230 6.83262400
5.03581650 6.45835190 4.28261510
3.27029860 1.04905180 6.62401630
2.15340280 2.32673800 4.83225360
6.52331970 2.77971810 3.19133880
6.86190660 3.37010170 5.56173770
1.41757630 5.40577030 6.75930450
3.53032040 5.73000410 8.05717560
3.95076090 7.68323810 4.33494540
5.33622700 6.75850960 2.86286260
5.98449340 6.95928320 5.31112730
3.20992170 6.92283510 5.19795570
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4071 (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) : 0.3730698E+03 (-0.1430459E+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 = 1139.38454308
-Hartree energ DENC = -2932.40753527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63815120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00587761
eigenvalues EBANDS = -267.27608467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.06976995 eV
energy without entropy = 373.06389234 energy(sigma->0) = 373.06781075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3695864E+03 (-0.3575198E+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 = 1139.38454308
-Hartree energ DENC = -2932.40753527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63815120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00573869
eigenvalues EBANDS = -636.86231441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48340129 eV
energy without entropy = 3.47766260 energy(sigma->0) = 3.48148839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9757274E+02 (-0.9722665E+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 = 1139.38454308
-Hartree energ DENC = -2932.40753527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63815120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178053
eigenvalues EBANDS = -734.44109816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.08934063 eV
energy without entropy = -94.10112115 energy(sigma->0) = -94.09326747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4525318E+01 (-0.4513812E+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 = 1139.38454308
-Hartree energ DENC = -2932.40753527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63815120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159865
eigenvalues EBANDS = -738.96623442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.61465877 eV
energy without entropy = -98.62625741 energy(sigma->0) = -98.61852498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9858236E-01 (-0.9854349E-01)
number of electron 49.9999973 magnetization
augmentation part 2.6604252 magnetization
Broyden mixing:
rms(total) = 0.21818E+01 rms(broyden)= 0.21809E+01
rms(prec ) = 0.26817E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -2932.40753527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63815120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159816
eigenvalues EBANDS = -739.06481630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.71324113 eV
energy without entropy = -98.72483929 energy(sigma->0) = -98.71710718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8255424E+01 (-0.2884938E+01)
number of electron 49.9999975 magnetization
augmentation part 2.1103975 magnetization
Broyden mixing:
rms(total) = 0.11170E+01 rms(broyden)= 0.11166E+01
rms(prec ) = 0.12552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3031.37762666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11690212
PAW double counting = 3060.29816466 -2998.62659959
entropy T*S EENTRO = 0.01361409
eigenvalues EBANDS = -636.90196580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45781691 eV
energy without entropy = -90.47143099 energy(sigma->0) = -90.46235494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8462168E+00 (-0.1788909E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0252402 magnetization
Broyden mixing:
rms(total) = 0.46810E+00 rms(broyden)= 0.46804E+00
rms(prec ) = 0.57587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
1.1332 1.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3057.09917520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17002249
PAW double counting = 4598.14045664 -4536.57029276
entropy T*S EENTRO = 0.01267435
eigenvalues EBANDS = -612.28497993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61160014 eV
energy without entropy = -89.62427449 energy(sigma->0) = -89.61582492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3845731E+00 (-0.6103440E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0466745 magnetization
Broyden mixing:
rms(total) = 0.15483E+00 rms(broyden)= 0.15481E+00
rms(prec ) = 0.21822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
2.1554 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3072.09420012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39343134
PAW double counting = 5287.14056250 -5225.56512038
entropy T*S EENTRO = 0.01191172
eigenvalues EBANDS = -598.13330635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22702701 eV
energy without entropy = -89.23893873 energy(sigma->0) = -89.23099758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8326675E-01 (-0.1237837E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0501662 magnetization
Broyden mixing:
rms(total) = 0.43704E-01 rms(broyden)= 0.43682E-01
rms(prec ) = 0.91250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
2.3677 1.1354 1.1354 1.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3087.34535428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32933361
PAW double counting = 5548.44588700 -5486.91579095
entropy T*S EENTRO = 0.01195741
eigenvalues EBANDS = -583.68948732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14376026 eV
energy without entropy = -89.15571767 energy(sigma->0) = -89.14774606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1112184E-01 (-0.4821881E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0382588 magnetization
Broyden mixing:
rms(total) = 0.33325E-01 rms(broyden)= 0.33312E-01
rms(prec ) = 0.59999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
2.3518 2.3518 0.9048 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3096.35768496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70500605
PAW double counting = 5597.91156218 -5536.39932965
entropy T*S EENTRO = 0.01214374
eigenvalues EBANDS = -575.02403005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13263842 eV
energy without entropy = -89.14478216 energy(sigma->0) = -89.13668633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1918087E-02 (-0.9869225E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0433520 magnetization
Broyden mixing:
rms(total) = 0.11771E-01 rms(broyden)= 0.11766E-01
rms(prec ) = 0.32662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
2.7198 2.2151 0.9687 1.1270 1.1463 1.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3098.28124904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66138628
PAW double counting = 5533.42666658 -5471.87479524
entropy T*S EENTRO = 0.01214451
eigenvalues EBANDS = -573.09840387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13455651 eV
energy without entropy = -89.14670101 energy(sigma->0) = -89.13860468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2184424E-02 (-0.3215400E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0441948 magnetization
Broyden mixing:
rms(total) = 0.11565E-01 rms(broyden)= 0.11563E-01
rms(prec ) = 0.23325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
2.7504 2.7504 0.9437 1.2778 1.2778 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3100.88528305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73780823
PAW double counting = 5536.20850070 -5474.64955976
entropy T*S EENTRO = 0.01214945
eigenvalues EBANDS = -570.58005078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13674093 eV
energy without entropy = -89.14889038 energy(sigma->0) = -89.14079075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 791
total energy-change (2. order) :-0.5301887E-02 (-0.1664627E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0435487 magnetization
Broyden mixing:
rms(total) = 0.65820E-02 rms(broyden)= 0.65806E-02
rms(prec ) = 0.12550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
3.9041 2.3475 2.3475 0.9259 1.0944 1.0944 1.0412 1.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3102.46969956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73906637
PAW double counting = 5525.41722266 -5463.85047347
entropy T*S EENTRO = 0.01217930
eigenvalues EBANDS = -569.01003239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14204282 eV
energy without entropy = -89.15422212 energy(sigma->0) = -89.14610259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.2592093E-02 (-0.7556307E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0424522 magnetization
Broyden mixing:
rms(total) = 0.42605E-02 rms(broyden)= 0.42593E-02
rms(prec ) = 0.77521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
4.7841 2.5932 2.3030 0.9097 1.1151 1.1920 1.1920 1.0924 1.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.65594173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77548143
PAW double counting = 5536.48091840 -5474.91598790
entropy T*S EENTRO = 0.01218393
eigenvalues EBANDS = -567.86098332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14463491 eV
energy without entropy = -89.15681884 energy(sigma->0) = -89.14869622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3226095E-02 (-0.7537766E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0423619 magnetization
Broyden mixing:
rms(total) = 0.33595E-02 rms(broyden)= 0.33573E-02
rms(prec ) = 0.50780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
5.6423 2.6802 2.1535 1.7048 1.0613 1.0613 1.1063 1.1063 0.9031 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.88621811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76622727
PAW double counting = 5532.19756750 -5470.63408235
entropy T*S EENTRO = 0.01218206
eigenvalues EBANDS = -567.62323165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14786100 eV
energy without entropy = -89.16004307 energy(sigma->0) = -89.15192169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7965005E-03 (-0.8763747E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0426529 magnetization
Broyden mixing:
rms(total) = 0.21619E-02 rms(broyden)= 0.21617E-02
rms(prec ) = 0.34191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9040
6.2560 2.8863 2.2416 2.1080 1.0974 1.0974 0.9235 1.0346 1.0346 1.1322
1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.85810871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76117616
PAW double counting = 5532.39973109 -5470.83547726
entropy T*S EENTRO = 0.01218369
eigenvalues EBANDS = -567.64785676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14865751 eV
energy without entropy = -89.16084119 energy(sigma->0) = -89.15271873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.9951369E-03 (-0.1977436E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0428758 magnetization
Broyden mixing:
rms(total) = 0.12445E-02 rms(broyden)= 0.12426E-02
rms(prec ) = 0.19403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9262
6.7022 3.1189 2.3695 2.0501 1.6312 1.0614 1.0614 1.1367 1.1367 0.9745
0.9745 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.86731932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75821236
PAW double counting = 5533.71986990 -5472.15560485
entropy T*S EENTRO = 0.01218649
eigenvalues EBANDS = -567.63669150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14965264 eV
energy without entropy = -89.16183914 energy(sigma->0) = -89.15371481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.3976711E-03 (-0.3967169E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0428023 magnetization
Broyden mixing:
rms(total) = 0.69978E-03 rms(broyden)= 0.69956E-03
rms(prec ) = 0.10384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9650
7.1614 3.7138 2.6252 2.1706 1.5238 1.0692 1.0692 1.1034 1.1034 1.0990
1.0990 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.86170367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75799592
PAW double counting = 5533.93131447 -5472.36734119
entropy T*S EENTRO = 0.01218198
eigenvalues EBANDS = -567.64219210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15005031 eV
energy without entropy = -89.16223230 energy(sigma->0) = -89.15411097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1521978E-03 (-0.2412806E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0428685 magnetization
Broyden mixing:
rms(total) = 0.53561E-03 rms(broyden)= 0.53518E-03
rms(prec ) = 0.72255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
7.2670 4.0916 2.5833 2.2166 1.0925 1.0925 1.3886 1.3886 1.1837 1.1837
1.3199 0.9264 0.9264 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.84616012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75696721
PAW double counting = 5533.88981878 -5472.32561160
entropy T*S EENTRO = 0.01218099
eigenvalues EBANDS = -567.65709205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15020251 eV
energy without entropy = -89.16238350 energy(sigma->0) = -89.15426284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.7649106E-04 (-0.1087614E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0427782 magnetization
Broyden mixing:
rms(total) = 0.28811E-03 rms(broyden)= 0.28786E-03
rms(prec ) = 0.40341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9874
7.5630 4.4126 2.7807 2.4844 1.9074 1.0583 1.0583 1.3272 1.0749 1.0749
1.1345 1.1345 0.8924 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.84859616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75734708
PAW double counting = 5534.05762945 -5472.49359552
entropy T*S EENTRO = 0.01218324
eigenvalues EBANDS = -567.65494138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15027900 eV
energy without entropy = -89.16246224 energy(sigma->0) = -89.15434008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2996910E-04 (-0.4396789E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0427365 magnetization
Broyden mixing:
rms(total) = 0.27134E-03 rms(broyden)= 0.27127E-03
rms(prec ) = 0.34706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
7.7194 4.7118 2.7884 2.5563 2.0147 1.4892 1.1550 1.1550 1.1729 1.1729
1.1364 1.1364 0.9756 0.9756 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.84727650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75746218
PAW double counting = 5533.98905429 -5472.42501129
entropy T*S EENTRO = 0.01218268
eigenvalues EBANDS = -567.65641461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15030897 eV
energy without entropy = -89.16249165 energy(sigma->0) = -89.15436987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.9558640E-05 (-0.2580011E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0427365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.38454308
-Hartree energ DENC = -3103.84628122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75737436
PAW double counting = 5533.81826725 -5472.25418211
entropy T*S EENTRO = 0.01218173
eigenvalues EBANDS = -567.65737282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15031853 eV
energy without entropy = -89.16250026 energy(sigma->0) = -89.15437911
--------------------------------------------------------------------------------------------------------
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 -79.5489 2 -79.0793 3 -80.0141 4 -80.7417 5 -93.2069
6 -92.8360 7 -93.6397 8 -92.9031 9 -39.7942 10 -39.7085
11 -39.4303 12 -39.3632 13 -40.0710 14 -40.0603 15 -38.8691
16 -39.0659 17 -39.4112 18 -43.8884
E-fermi : -5.1676 XC(G=0): -2.5882 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1037 2.00000
2 -24.1653 2.00000
3 -23.6201 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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--------------------------------------------------------------------------------------------------------
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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-16.730 20.527 0.061 0.030 -0.017 -0.077 -0.038 0.021
-0.048 0.061 -10.232 0.014 -0.041 12.636 -0.018 0.055
-0.023 0.030 0.014 -10.225 0.061 -0.018 12.627 -0.081
0.013 -0.017 -0.041 0.061 -10.307 0.055 -0.081 12.736
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0.030 -0.038 -0.018 12.627 -0.081 0.025 -15.512 0.109
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total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.168 0.082 -0.047 0.068 0.033 -0.019
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0.168 0.157 2.282 -0.031 0.077 0.294 -0.020 0.056
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-0.019 -0.008 0.056 -0.082 0.396 0.016 -0.023 0.072
------------------------ 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 -3.17502 1352.51035 -209.95293 -85.30201 -119.03942 -702.74466
Hartree 759.30854 1726.97872 617.55484 -50.62570 -71.27653 -483.78507
E(xc) -204.25585 -203.24103 -204.51326 -0.03236 -0.29437 -0.68174
Local -1341.42970 -3623.91275 -1002.47259 131.03533 183.20395 1169.71003
n-local 13.02307 14.99848 16.19053 -2.16991 0.76241 2.04026
augment 8.05812 5.94251 8.07234 0.65846 0.28059 0.41100
Kinetic 758.81748 714.49923 765.44615 7.56850 5.90362 13.74294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1203267 -4.6914381 -2.1418540 1.1323055 -0.4597630 -1.3072601
in kB -3.3971394 -7.5165157 -3.4316300 1.8141543 -0.7366218 -2.0944626
external PRESSURE = -4.7817617 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
-----------------------------------------------------------------------------------------------
-.512E+02 0.202E+03 0.713E+02 0.565E+02 -.222E+03 -.809E+02 -.524E+01 0.197E+02 0.959E+01 0.229E-03 -.103E-02 -.557E-03
-.927E+02 -.352E+02 0.137E+03 0.858E+02 0.371E+02 -.144E+03 0.685E+01 -.167E+01 0.744E+01 -.361E-03 0.831E-04 -.155E-03
0.609E+02 0.705E+02 -.190E+03 -.535E+02 -.783E+02 0.207E+03 -.740E+01 0.796E+01 -.174E+02 0.480E-04 -.275E-03 0.135E-03
0.925E+02 -.110E+03 -.243E+00 -.830E+02 0.955E+02 -.111E+02 -.983E+01 0.151E+02 0.115E+02 0.339E-03 -.357E-03 -.605E-03
0.117E+03 0.145E+03 -.150E+02 -.119E+03 -.147E+03 0.138E+02 0.217E+01 0.244E+01 0.115E+01 0.367E-03 -.364E-03 -.502E-03
-.174E+03 0.673E+02 0.500E+02 0.177E+03 -.667E+02 -.497E+02 -.372E+01 -.472E+00 -.225E+00 -.165E-03 -.619E-03 -.487E-04
0.104E+03 -.779E+02 -.144E+03 -.106E+03 0.790E+02 0.147E+03 0.230E+01 -.116E+01 -.271E+01 0.174E-03 0.670E-03 -.573E-03
-.570E+02 -.149E+03 0.670E+02 0.656E+02 0.155E+03 -.707E+02 -.869E+01 -.617E+01 0.372E+01 -.355E-03 0.235E-03 0.144E-03
0.110E+02 0.419E+02 -.282E+02 -.111E+02 -.445E+02 0.301E+02 0.103E+00 0.259E+01 -.189E+01 -.541E-05 -.113E-03 -.203E-05
0.463E+02 0.154E+02 0.272E+02 -.489E+02 -.153E+02 -.292E+02 0.248E+01 -.160E+00 0.198E+01 -.643E-04 -.340E-04 -.811E-04
-.320E+02 0.203E+02 0.409E+02 0.333E+02 -.214E+02 -.434E+02 -.134E+01 0.110E+01 0.265E+01 0.720E-04 -.117E-03 -.103E-03
-.472E+02 0.609E+01 -.282E+02 0.494E+02 -.598E+01 0.307E+02 -.204E+01 -.157E+00 -.239E+01 0.966E-04 -.415E-04 0.408E-04
0.517E+02 -.129E+02 -.126E+02 -.547E+02 0.133E+02 0.126E+02 0.311E+01 -.524E+00 0.183E+00 -.104E-03 0.262E-04 0.103E-05
-.799E+01 -.225E+02 -.487E+02 0.926E+01 0.236E+02 0.511E+02 -.137E+01 -.120E+01 -.261E+01 0.460E-04 0.883E-04 0.105E-03
0.114E+02 -.447E+02 0.188E+02 -.120E+02 0.464E+02 -.194E+02 0.994E+00 -.191E+01 0.323E+00 0.358E-04 0.167E-04 -.176E-05
-.133E+02 -.233E+02 0.457E+02 0.142E+02 0.240E+02 -.489E+02 -.580E+00 -.633E+00 0.299E+01 0.457E-04 0.976E-04 -.670E-04
-.387E+02 -.300E+02 -.218E+02 0.408E+02 0.312E+02 0.238E+02 -.198E+01 -.107E+01 -.217E+01 -.156E-04 0.812E-04 -.922E-05
0.420E+02 -.899E+02 0.172E+02 -.437E+02 0.954E+02 -.186E+02 0.165E+01 -.597E+01 0.178E+01 0.157E-03 -.562E-03 0.160E-03
-----------------------------------------------------------------------------------------------
0.225E+02 -.278E+02 -.138E+02 0.711E-14 0.995E-13 0.000E+00 -.225E+02 0.278E+02 0.139E+02 0.541E-03 -.221E-02 -.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69730 2.23730 4.86899 0.079281 0.060174 -0.028584
5.28240 4.78731 4.18681 -0.042717 0.213590 -0.123308
3.27929 3.57601 6.74746 -0.030480 0.202852 -0.049626
3.46449 5.96901 5.47241 -0.320136 0.288051 0.100073
3.32072 2.24936 5.75048 -0.049461 0.054168 -0.036506
5.89345 3.30317 4.43646 -0.070161 0.120967 0.019983
2.88916 5.15942 6.83262 -0.175938 -0.045606 0.272576
5.03582 6.45835 4.28262 -0.086944 -0.013463 0.015609
3.27030 1.04905 6.62402 0.032218 0.007272 -0.020316
2.15340 2.32674 4.83225 -0.056419 -0.043293 -0.019117
6.52332 2.77972 3.19134 -0.068070 -0.012732 0.052910
6.86191 3.37010 5.56174 0.129756 -0.042040 0.044955
1.41758 5.40577 6.75930 0.065623 -0.120078 0.170805
3.53032 5.73000 8.05718 -0.101250 -0.095148 -0.145891
3.95076 7.68324 4.33495 0.414993 -0.168179 -0.294853
5.33623 6.75851 2.86286 0.270200 0.082551 -0.228409
5.98449 6.95928 5.31113 0.113879 0.054617 -0.080341
3.20992 6.92284 5.19796 -0.104374 -0.543704 0.350039
-----------------------------------------------------------------------------------
total drift: 0.003289 0.003732 0.035312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1503185299 eV
energy without entropy= -89.1625002633 energy(sigma->0) = -89.15437911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.211
2 1.232 2.976 0.004 4.213
3 1.236 2.969 0.005 4.211
4 1.250 2.954 0.008 4.212
5 0.674 0.956 0.302 1.932
6 0.669 0.956 0.311 1.936
7 0.676 0.950 0.287 1.912
8 0.660 0.893 0.228 1.782
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.000 0.000 0.149
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.133 0.005 0.000 0.138
--------------------------------------------------
tot 9.13 15.63 1.15 25.92
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.874
User time (sec): 157.970
System time (sec): 0.904
Elapsed time (sec): 159.066
Maximum memory used (kb): 892304.
Average memory used (kb): N/A
Minor page faults: 174338
Major page faults: 0
Voluntary context switches: 3211