iterations/neb0_image08_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 0.472 0.217 0.488- 6 1.64 5 1.64
2 0.556 0.459 0.402- 8 1.64 6 1.64
3 0.331 0.354 0.674- 5 1.64 7 1.65
4 0.367 0.587 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.602 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.102 0.666- 5 1.48
10 0.218 0.225 0.486- 5 1.48
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.317 0.558- 6 1.49
13 0.152 0.538 0.665- 7 1.48
14 0.356 0.574 0.799- 7 1.49
15 0.333 0.838 0.415- 18 0.76
16 0.473 0.684 0.332- 8 1.48
17 0.606 0.670 0.539- 8 1.49
18 0.318 0.817 0.486- 15 0.76
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)
0.471926240 0.217149350 0.488368350
0.556390780 0.458683340 0.401844940
0.331024440 0.354353290 0.674326080
0.366714850 0.586556910 0.543784800
0.334204300 0.221109700 0.578078180
0.601821470 0.306578720 0.443930160
0.298040020 0.515541860 0.674985820
0.503370420 0.604576280 0.453987720
0.331164390 0.101813410 0.665914910
0.217958660 0.224942490 0.485753320
0.662826950 0.243831600 0.324320800
0.696273420 0.317160700 0.558308770
0.151651810 0.537765340 0.664907560
0.355685690 0.573510510 0.799080690
0.333237990 0.837597860 0.415240400
0.473442540 0.683822890 0.332261240
0.606276120 0.670230620 0.539473380
0.318076020 0.817293090 0.486490860
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)
0.47192624 0.21714935 0.48836835
0.55639078 0.45868334 0.40184494
0.33102444 0.35435329 0.67432608
0.36671485 0.58655691 0.54378480
0.33420430 0.22110970 0.57807818
0.60182147 0.30657872 0.44393016
0.29804002 0.51554186 0.67498582
0.50337042 0.60457628 0.45398772
0.33116439 0.10181341 0.66591491
0.21795866 0.22494249 0.48575332
0.66282695 0.24383160 0.32432080
0.69627342 0.31716070 0.55830877
0.15165181 0.53776534 0.66490756
0.35568569 0.57351051 0.79908069
0.33323799 0.83759786 0.41524040
0.47344254 0.68382289 0.33226124
0.60627612 0.67023062 0.53947338
0.31807602 0.81729309 0.48649086
position of ions in cartesian coordinates (Angst):
4.71926240 2.17149350 4.88368350
5.56390780 4.58683340 4.01844940
3.31024440 3.54353290 6.74326080
3.66714850 5.86556910 5.43784800
3.34204300 2.21109700 5.78078180
6.01821470 3.06578720 4.43930160
2.98040020 5.15541860 6.74985820
5.03370420 6.04576280 4.53987720
3.31164390 1.01813410 6.65914910
2.17958660 2.24942490 4.85753320
6.62826950 2.43831600 3.24320800
6.96273420 3.17160700 5.58308770
1.51651810 5.37765340 6.64907560
3.55685690 5.73510510 7.99080690
3.33237990 8.37597860 4.15240400
4.73442540 6.83822890 3.32261240
6.06276120 6.70230620 5.39473380
3.18076020 8.17293090 4.86490860
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1340
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3766745E+03 (-0.1428395E+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 = 1106.30342104
-Hartree energ DENC = -2896.33010489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26773592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00642240
eigenvalues EBANDS = -266.29781767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.67447480 eV
energy without entropy = 376.66805239 energy(sigma->0) = 376.67233399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3719227E+03 (-0.3573820E+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 = 1106.30342104
-Hartree energ DENC = -2896.33010489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26773592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00264817
eigenvalues EBANDS = -638.21671591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.75180232 eV
energy without entropy = 4.74915415 energy(sigma->0) = 4.75091960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1014400E+03 (-0.1011048E+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 = 1106.30342104
-Hartree energ DENC = -2896.33010489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26773592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01485902
eigenvalues EBANDS = -739.66896623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68823714 eV
energy without entropy = -96.70309617 energy(sigma->0) = -96.69319015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4444888E+01 (-0.4434590E+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 = 1106.30342104
-Hartree energ DENC = -2896.33010489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26773592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01974389
eigenvalues EBANDS = -744.11873920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13312525 eV
energy without entropy = -101.15286914 energy(sigma->0) = -101.13970655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8664476E-01 (-0.8660747E-01)
number of electron 49.9999909 magnetization
augmentation part 2.6985330 magnetization
Broyden mixing:
rms(total) = 0.22764E+01 rms(broyden)= 0.22756E+01
rms(prec ) = 0.27782E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -2896.33010489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26773592
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01934767
eigenvalues EBANDS = -744.20498775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21977001 eV
energy without entropy = -101.23911769 energy(sigma->0) = -101.22621924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8644802E+01 (-0.3081404E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1318642 magnetization
Broyden mixing:
rms(total) = 0.11931E+01 rms(broyden)= 0.11928E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
1.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -2998.42173596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07103323
PAW double counting = 3168.11498336 -3106.51032453
entropy T*S EENTRO = 0.01825029
eigenvalues EBANDS = -638.78574657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57496794 eV
energy without entropy = -92.59321823 energy(sigma->0) = -92.58105137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8724772E+00 (-0.1691800E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0447097 magnetization
Broyden mixing:
rms(total) = 0.48137E+00 rms(broyden)= 0.48130E+00
rms(prec ) = 0.58603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1132 1.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3025.33336634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25452542
PAW double counting = 4907.26617402 -4845.79343478
entropy T*S EENTRO = 0.01593220
eigenvalues EBANDS = -613.05089349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70249074 eV
energy without entropy = -91.71842294 energy(sigma->0) = -91.70780147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3810489E+00 (-0.5551554E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0642888 magnetization
Broyden mixing:
rms(total) = 0.16271E+00 rms(broyden)= 0.16270E+00
rms(prec ) = 0.22292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.1920 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3041.20715140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55255525
PAW double counting = 5685.03819111 -5623.57709030
entropy T*S EENTRO = 0.01445683
eigenvalues EBANDS = -598.08097554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32144183 eV
energy without entropy = -91.33589865 energy(sigma->0) = -91.32626077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8449874E-01 (-0.1305070E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0663642 magnetization
Broyden mixing:
rms(total) = 0.42576E-01 rms(broyden)= 0.42553E-01
rms(prec ) = 0.86987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
2.4736 1.0964 1.0964 1.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3057.14610548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55133767
PAW double counting = 5992.47756383 -5931.07049271
entropy T*S EENTRO = 0.01435865
eigenvalues EBANDS = -583.00217729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23694308 eV
energy without entropy = -91.25130173 energy(sigma->0) = -91.24172930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9587717E-02 (-0.4862317E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0554417 magnetization
Broyden mixing:
rms(total) = 0.31239E-01 rms(broyden)= 0.31226E-01
rms(prec ) = 0.54195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.5083 2.5083 0.9495 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3067.64859973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96046092
PAW double counting = 6007.35235802 -5945.96059354
entropy T*S EENTRO = 0.01468119
eigenvalues EBANDS = -572.88423447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22735537 eV
energy without entropy = -91.24203655 energy(sigma->0) = -91.23224910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4963814E-02 (-0.1549588E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0636952 magnetization
Broyden mixing:
rms(total) = 0.16771E-01 rms(broyden)= 0.16762E-01
rms(prec ) = 0.31336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
2.8278 2.0016 2.0016 0.9388 1.1460 1.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3068.68083664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84236322
PAW double counting = 5913.16996819 -5851.72681185
entropy T*S EENTRO = 0.01461123
eigenvalues EBANDS = -571.79018557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23231918 eV
energy without entropy = -91.24693041 energy(sigma->0) = -91.23718959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2738207E-02 (-0.3176912E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0643263 magnetization
Broyden mixing:
rms(total) = 0.13398E-01 rms(broyden)= 0.13397E-01
rms(prec ) = 0.21307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
3.7644 2.6084 1.9807 0.9644 1.0683 1.1552 1.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3071.65259796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94347667
PAW double counting = 5936.85590842 -5875.41048107
entropy T*S EENTRO = 0.01455641
eigenvalues EBANDS = -568.92449210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23505739 eV
energy without entropy = -91.24961379 energy(sigma->0) = -91.23990952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4050868E-02 (-0.2817088E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0599806 magnetization
Broyden mixing:
rms(total) = 0.53609E-02 rms(broyden)= 0.53533E-02
rms(prec ) = 0.94005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8347
4.3393 2.5013 2.2505 1.3036 0.9757 1.0330 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3073.54257671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97601407
PAW double counting = 5944.82044273 -5883.38037447
entropy T*S EENTRO = 0.01462271
eigenvalues EBANDS = -567.06580882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23910826 eV
energy without entropy = -91.25373097 energy(sigma->0) = -91.24398249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2856598E-02 (-0.4757528E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0602713 magnetization
Broyden mixing:
rms(total) = 0.35105E-02 rms(broyden)= 0.35096E-02
rms(prec ) = 0.57869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
5.8058 2.7443 2.4652 1.6817 0.9181 1.0766 1.0766 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3074.00699367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98015697
PAW double counting = 5949.22211615 -5887.78132454
entropy T*S EENTRO = 0.01465196
eigenvalues EBANDS = -566.60914396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24196485 eV
energy without entropy = -91.25661681 energy(sigma->0) = -91.24684884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2294486E-02 (-0.2195453E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0602679 magnetization
Broyden mixing:
rms(total) = 0.29273E-02 rms(broyden)= 0.29271E-02
rms(prec ) = 0.40786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
6.2114 2.7588 2.3384 1.9405 1.1557 1.1557 0.9393 0.9393 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3074.23474382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98073188
PAW double counting = 5948.94602577 -5887.50690268
entropy T*S EENTRO = 0.01464830
eigenvalues EBANDS = -566.38259102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24425934 eV
energy without entropy = -91.25890764 energy(sigma->0) = -91.24914211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9118252E-03 (-0.1795370E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0612820 magnetization
Broyden mixing:
rms(total) = 0.12958E-02 rms(broyden)= 0.12940E-02
rms(prec ) = 0.20589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0418
6.9299 3.2524 2.5443 2.0350 1.3392 0.9347 0.9347 1.1480 1.1480 1.0970
1.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3074.03750890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96631983
PAW double counting = 5941.48002568 -5880.03810674
entropy T*S EENTRO = 0.01462595
eigenvalues EBANDS = -566.56909922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24517116 eV
energy without entropy = -91.25979711 energy(sigma->0) = -91.25004648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.5029096E-03 (-0.3858967E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0613115 magnetization
Broyden mixing:
rms(total) = 0.13629E-02 rms(broyden)= 0.13628E-02
rms(prec ) = 0.17238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0983
7.3088 3.7742 2.6259 2.2895 1.8440 1.1555 1.1555 1.1164 1.1164 0.9007
0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3074.03208037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96573323
PAW double counting = 5941.97544779 -5880.53382583
entropy T*S EENTRO = 0.01463478
eigenvalues EBANDS = -566.57415591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24567407 eV
energy without entropy = -91.26030885 energy(sigma->0) = -91.25055233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2132027E-03 (-0.3145543E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0610420 magnetization
Broyden mixing:
rms(total) = 0.56354E-03 rms(broyden)= 0.56318E-03
rms(prec ) = 0.71099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0774
7.4808 4.2486 2.6097 2.4738 1.8249 1.0549 1.0549 1.1397 1.1397 1.0675
1.0675 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3074.02750242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96623502
PAW double counting = 5942.94801275 -5881.50678759
entropy T*S EENTRO = 0.01464337
eigenvalues EBANDS = -566.57906065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24588728 eV
energy without entropy = -91.26053065 energy(sigma->0) = -91.25076840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4253104E-04 (-0.5272201E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0609347 magnetization
Broyden mixing:
rms(total) = 0.21726E-03 rms(broyden)= 0.21707E-03
rms(prec ) = 0.31568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0786
7.6592 4.4146 2.6264 2.4120 1.6564 1.6564 1.1877 1.1877 1.1561 1.1561
1.0620 0.9833 0.9715 0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3074.02652376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96632338
PAW double counting = 5943.32050044 -5881.87937300
entropy T*S EENTRO = 0.01463679
eigenvalues EBANDS = -566.58006589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24592981 eV
energy without entropy = -91.26056660 energy(sigma->0) = -91.25080874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3548187E-04 (-0.6750737E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0609124 magnetization
Broyden mixing:
rms(total) = 0.34275E-03 rms(broyden)= 0.34256E-03
rms(prec ) = 0.44046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0806
7.8936 4.7806 2.8051 2.6766 1.9345 1.9345 0.9727 0.9727 1.1402 1.1402
1.1107 1.1107 0.9294 0.9294 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3074.03277865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96673330
PAW double counting = 5943.55382051 -5882.11277104
entropy T*S EENTRO = 0.01463103
eigenvalues EBANDS = -566.57417267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24596529 eV
energy without entropy = -91.26059632 energy(sigma->0) = -91.25084230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9225036E-05 (-0.1575191E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0609124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.30342104
-Hartree energ DENC = -3074.03358231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96685669
PAW double counting = 5943.74016873 -5882.29917504
entropy T*S EENTRO = 0.01463518
eigenvalues EBANDS = -566.57344999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24597452 eV
energy without entropy = -91.26060969 energy(sigma->0) = -91.25085291
--------------------------------------------------------------------------------------------------------
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 -79.6994 2 -79.6743 3 -79.7357 4 -79.7008 5 -93.1327
6 -93.1010 7 -93.1675 8 -93.1028 9 -39.7050 10 -39.6690
11 -39.7062 12 -39.6454 13 -39.7411 14 -39.7423 15 -40.3030
16 -39.6611 17 -39.6539 18 -40.3268
E-fermi : -5.7373 XC(G=0): -2.5794 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3409 2.00000
2 -23.8064 2.00000
3 -23.7970 2.00000
4 -23.2419 2.00000
5 -14.2701 2.00000
6 -13.0456 2.00000
7 -13.0234 2.00000
8 -11.0333 2.00000
9 -10.3517 2.00000
10 -9.7669 2.00000
11 -9.5521 2.00000
12 -9.2561 2.00000
13 -9.1670 2.00000
14 -8.8938 2.00000
15 -8.6849 2.00000
16 -8.4781 2.00000
17 -8.0612 2.00000
18 -7.6891 2.00000
19 -7.6050 2.00000
20 -7.1466 2.00000
21 -6.9515 2.00000
22 -6.7853 2.00000
23 -6.2404 2.00216
24 -6.1827 2.00718
25 -5.9015 1.99038
26 0.1923 0.00000
27 0.4168 0.00000
28 0.4630 0.00000
29 0.6277 0.00000
30 0.7894 0.00000
31 1.3116 0.00000
32 1.3930 0.00000
33 1.4890 0.00000
34 1.5459 0.00000
35 1.7694 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3413 2.00000
2 -23.8068 2.00000
3 -23.7975 2.00000
4 -23.2424 2.00000
5 -14.2703 2.00000
6 -13.0460 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.044 -0.022 0.003 0.056 0.027 -0.004
-16.763 20.569 0.056 0.027 -0.004 -0.071 -0.035 0.005
-0.044 0.056 -10.252 0.012 -0.038 12.665 -0.016 0.051
-0.022 0.027 0.012 -10.255 0.063 -0.016 12.668 -0.084
0.003 -0.004 -0.038 0.063 -10.346 0.051 -0.084 12.790
0.056 -0.071 12.665 -0.016 0.051 -15.564 0.021 -0.068
0.027 -0.035 -0.016 12.668 -0.084 0.021 -15.568 0.112
-0.004 0.005 0.051 -0.084 12.790 -0.068 0.112 -15.732
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.157 0.073 -0.010 0.063 0.030 -0.004
0.575 0.141 0.144 0.070 -0.010 0.029 0.014 -0.002
0.157 0.144 2.272 -0.027 0.076 0.282 -0.017 0.052
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-0.010 -0.010 0.076 -0.121 2.460 0.052 -0.085 0.410
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-0.004 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 70.35138 1261.17334 -225.22343 -75.67890 -47.64904 -723.91790
Hartree 784.04397 1711.11246 578.86786 -57.35118 -36.46330 -470.59358
E(xc) -204.78712 -204.16575 -204.84426 -0.08835 -0.06886 -0.62346
Local -1435.29275 -3533.31974 -937.99228 132.21750 82.09108 1170.71802
n-local 15.39723 14.72740 15.21760 0.18462 0.36917 0.49108
augment 7.61449 6.97223 7.82532 0.01817 0.00063 0.77940
Kinetic 752.96961 734.62031 755.64601 0.24064 1.57385 23.08222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1701355 -1.3466952 -2.9701236 -0.4574911 -0.1464604 -0.0642087
in kB -3.4769418 -2.1576445 -4.7586646 -0.7329818 -0.2346556 -0.1028738
external PRESSURE = -3.4644170 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.195E+03 0.654E+02 0.369E+02 -.213E+03 -.742E+02 -.124E+01 0.181E+02 0.886E+01 -.556E-05 0.453E-03 0.262E-03
-.118E+03 -.425E+02 0.170E+03 0.119E+03 0.434E+02 -.189E+03 -.142E+01 -.980E+00 0.189E+02 0.200E-03 0.249E-03 -.833E-03
0.673E+02 0.625E+02 -.193E+03 -.615E+02 -.679E+02 0.212E+03 -.583E+01 0.549E+01 -.185E+02 0.355E-04 -.151E-03 0.817E-03
0.977E+02 -.153E+03 0.126E+02 -.111E+03 0.163E+03 -.209E+02 0.132E+02 -.101E+02 0.822E+01 0.622E-04 0.188E-03 0.465E-04
0.117E+03 0.141E+03 -.163E+02 -.120E+03 -.143E+03 0.162E+02 0.285E+01 0.202E+01 0.128E+00 -.846E-03 0.647E-03 0.114E-02
-.172E+03 0.758E+02 0.401E+02 0.175E+03 -.764E+02 -.398E+02 -.313E+01 0.730E+00 -.353E+00 0.429E-03 0.175E-02 -.640E-03
0.110E+03 -.850E+02 -.138E+03 -.111E+03 0.866E+02 0.140E+03 0.168E+01 -.164E+01 -.202E+01 0.232E-03 -.685E-03 0.704E-04
-.806E+02 -.154E+03 0.566E+02 0.826E+02 0.156E+03 -.574E+02 -.196E+01 -.258E+01 0.728E+00 0.298E-03 -.108E-02 -.393E-03
0.108E+02 0.414E+02 -.296E+02 -.108E+02 -.441E+02 0.316E+02 0.676E-01 0.260E+01 -.192E+01 -.686E-04 -.494E-04 0.955E-04
0.464E+02 0.150E+02 0.267E+02 -.489E+02 -.149E+02 -.288E+02 0.249E+01 -.749E-01 0.198E+01 -.896E-04 0.167E-04 0.346E-04
-.315E+02 0.242E+02 0.393E+02 0.329E+02 -.256E+02 -.419E+02 -.133E+01 0.136E+01 0.262E+01 0.628E-04 0.450E-04 -.113E-03
-.459E+02 0.654E+01 -.295E+02 0.480E+02 -.638E+01 0.320E+02 -.201E+01 -.236E+00 -.243E+01 0.706E-04 0.900E-04 0.419E-04
0.517E+02 -.141E+02 -.104E+02 -.549E+02 0.146E+02 0.102E+02 0.316E+01 -.484E+00 0.229E+00 -.541E-04 -.251E-04 0.618E-04
-.611E+01 -.238E+02 -.489E+02 0.735E+01 0.250E+02 0.516E+02 -.124E+01 -.125E+01 -.267E+01 0.232E-04 0.412E-05 0.765E-04
0.711E+01 -.196E+02 0.302E+02 -.624E+01 0.211E+02 -.348E+02 -.976E+00 -.132E+01 0.471E+01 0.315E-04 0.185E-04 0.334E-04
0.138E+00 -.319E+02 0.434E+02 -.775E+00 0.336E+02 -.461E+02 0.642E+00 -.172E+01 0.266E+01 0.456E-04 -.530E-05 -.687E-04
-.401E+02 -.323E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.140E+01 -.181E+01 0.672E-05 -.152E-04 0.881E-06
0.174E+02 -.153E+02 -.130E+02 -.185E+02 0.141E+02 0.175E+02 0.103E+01 0.138E+01 -.470E+01 0.356E-04 0.226E-04 0.281E-04
-----------------------------------------------------------------------------------------------
-.382E+01 -.984E+01 -.147E+02 0.924E-13 0.155E-12 0.160E-12 0.383E+01 0.984E+01 0.147E+02 0.469E-03 0.147E-02 0.659E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71926 2.17149 4.88368 -0.100949 -0.097169 0.055537
5.56391 4.58683 4.01845 0.083149 -0.078418 -0.064242
3.31024 3.54353 6.74326 -0.021061 0.047487 0.144231
3.66715 5.86557 5.43785 -0.007840 -0.016145 -0.015465
3.34204 2.21110 5.78078 0.013404 -0.053657 -0.023278
6.01821 3.06579 4.43930 0.073988 0.123284 -0.044944
2.98040 5.15542 6.74986 0.070043 -0.026132 -0.109013
5.03370 6.04576 4.53988 0.011745 0.053803 -0.023231
3.31164 1.01813 6.65915 0.023157 -0.045819 0.026102
2.17959 2.24942 4.85753 -0.061689 -0.021881 -0.066864
6.62827 2.43832 3.24321 0.012702 -0.058951 0.005230
6.96273 3.17161 5.58309 0.074310 -0.071632 0.044447
1.51652 5.37765 6.64908 -0.054252 -0.000092 0.023039
3.55686 5.73511 7.99081 -0.007270 -0.030524 0.035768
3.33238 8.37598 4.15240 -0.107158 0.127496 0.199364
4.73443 6.83823 3.32261 0.003873 -0.053432 0.028732
6.06276 6.70231 5.39473 0.050158 -0.008985 -0.019190
3.18076 8.17293 4.86491 -0.056310 0.210767 -0.196223
-----------------------------------------------------------------------------------
total drift: 0.014274 0.007490 0.009336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2459745152 eV
energy without entropy= -91.2606096944 energy(sigma->0) = -91.25085291
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.975 0.005 4.217
2 1.236 2.977 0.005 4.218
3 1.237 2.972 0.005 4.214
4 1.236 2.977 0.005 4.217
5 0.673 0.959 0.306 1.939
6 0.673 0.962 0.309 1.944
7 0.674 0.958 0.306 1.938
8 0.674 0.959 0.308 1.941
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 153.062
User time (sec): 152.298
System time (sec): 0.764
Elapsed time (sec): 153.260
Maximum memory used (kb): 881856.
Average memory used (kb): N/A
Minor page faults: 146345
Major page faults: 0
Voluntary context switches: 2599