./iterations/neb0_image07_iter290_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 10:02:24
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 0.481 0.201 0.503- 5 1.64 6 1.65
2 0.565 0.449 0.436- 6 1.62 8 1.63
3 0.320 0.360 0.650- 7 1.63 5 1.65
4 0.353 0.591 0.514- 8 1.65 7 1.65
5 0.340 0.210 0.586- 10 1.48 9 1.49 1 1.64 3 1.65
6 0.609 0.294 0.456- 11 1.49 12 1.50 2 1.62 1 1.65
7 0.289 0.520 0.649- 13 1.49 14 1.49 3 1.63 4 1.65
8 0.497 0.597 0.434- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.341 0.114 0.699- 5 1.49
10 0.232 0.181 0.489- 5 1.48
11 0.660 0.246 0.324- 6 1.49
12 0.714 0.286 0.563- 6 1.50
13 0.142 0.542 0.653- 7 1.49
14 0.354 0.582 0.767- 7 1.49
15 0.342 0.903 0.480- 18 0.75
16 0.472 0.637 0.293- 8 1.48
17 0.592 0.691 0.499- 8 1.49
18 0.308 0.868 0.536- 15 0.75
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)
0.481265120 0.201458470 0.503118800
0.564940530 0.449062120 0.435990020
0.319535410 0.360273650 0.650130510
0.352686300 0.590892070 0.513590460
0.340123100 0.210119980 0.586051550
0.609166320 0.294082200 0.455865290
0.288986860 0.520162890 0.648754290
0.496836650 0.597065600 0.433929090
0.340947410 0.114213550 0.699455240
0.232406880 0.181290630 0.489184370
0.660339560 0.245621090 0.324052320
0.713638470 0.285962260 0.562550880
0.141916150 0.541693290 0.653385210
0.354133590 0.582317830 0.767114180
0.341514340 0.903163240 0.479742000
0.472046230 0.636697450 0.293085170
0.592024230 0.690858970 0.498758690
0.307578580 0.867582650 0.536299670
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)
0.48126512 0.20145847 0.50311880
0.56494053 0.44906212 0.43599002
0.31953541 0.36027365 0.65013051
0.35268630 0.59089207 0.51359046
0.34012310 0.21011998 0.58605155
0.60916632 0.29408220 0.45586529
0.28898686 0.52016289 0.64875429
0.49683665 0.59706560 0.43392909
0.34094741 0.11421355 0.69945524
0.23240688 0.18129063 0.48918437
0.66033956 0.24562109 0.32405232
0.71363847 0.28596226 0.56255088
0.14191615 0.54169329 0.65338521
0.35413359 0.58231783 0.76711418
0.34151434 0.90316324 0.47974200
0.47204623 0.63669745 0.29308517
0.59202423 0.69085897 0.49875869
0.30757858 0.86758265 0.53629967
position of ions in cartesian coordinates (Angst):
4.81265120 2.01458470 5.03118800
5.64940530 4.49062120 4.35990020
3.19535410 3.60273650 6.50130510
3.52686300 5.90892070 5.13590460
3.40123100 2.10119980 5.86051550
6.09166320 2.94082200 4.55865290
2.88986860 5.20162890 6.48754290
4.96836650 5.97065600 4.33929090
3.40947410 1.14213550 6.99455240
2.32406880 1.81290630 4.89184370
6.60339560 2.45621090 3.24052320
7.13638470 2.85962260 5.62550880
1.41916150 5.41693290 6.53385210
3.54133590 5.82317830 7.67114180
3.41514340 9.03163240 4.79742000
4.72046230 6.36697450 2.93085170
5.92024230 6.90858970 4.98758690
3.07578580 8.67582650 5.36299670
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
Maximum index for augmentation-charges 4059 (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) : 0.3730227E+03 (-0.1432797E+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 = 1105.35990441
-Hartree energ DENC = -2894.94974765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17370770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00781140
eigenvalues EBANDS = -270.29381458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.02267927 eV
energy without entropy = 373.01486787 energy(sigma->0) = 373.02007547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3688871E+03 (-0.3579656E+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 = 1105.35990441
-Hartree energ DENC = -2894.94974765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17370770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00703594
eigenvalues EBANDS = -639.18009639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.13562201 eV
energy without entropy = 4.12858606 energy(sigma->0) = 4.13327669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1004922E+03 (-0.1001551E+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 = 1105.35990441
-Hartree energ DENC = -2894.94974765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17370770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01341076
eigenvalues EBANDS = -739.67869537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.35660216 eV
energy without entropy = -96.37001292 energy(sigma->0) = -96.36107242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4882740E+01 (-0.4870146E+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 = 1105.35990441
-Hartree energ DENC = -2894.94974765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17370770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01612131
eigenvalues EBANDS = -744.56414585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23934209 eV
energy without entropy = -101.25546340 energy(sigma->0) = -101.24471586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9732188E-01 (-0.9728029E-01)
number of electron 50.0000115 magnetization
augmentation part 2.7111329 magnetization
Broyden mixing:
rms(total) = 0.22856E+01 rms(broyden)= 0.22847E+01
rms(prec ) = 0.27876E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -2894.94974765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17370770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01590826
eigenvalues EBANDS = -744.66125468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33666398 eV
energy without entropy = -101.35257224 energy(sigma->0) = -101.34196673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8720044E+01 (-0.3099721E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1465214 magnetization
Broyden mixing:
rms(total) = 0.11950E+01 rms(broyden)= 0.11947E+01
rms(prec ) = 0.13277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
1.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -2997.36223590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01333376
PAW double counting = 3176.90109114 -3115.31256368
entropy T*S EENTRO = 0.01853375
eigenvalues EBANDS = -638.86983431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61661964 eV
energy without entropy = -92.63515339 energy(sigma->0) = -92.62279755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8816430E+00 (-0.1729476E+00)
number of electron 50.0000096 magnetization
augmentation part 2.0582333 magnetization
Broyden mixing:
rms(total) = 0.47869E+00 rms(broyden)= 0.47863E+00
rms(prec ) = 0.58260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.1158 1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3024.58850835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23849753
PAW double counting = 4932.18132566 -4870.73855183
entropy T*S EENTRO = 0.01613395
eigenvalues EBANDS = -612.83892921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73497664 eV
energy without entropy = -91.75111059 energy(sigma->0) = -91.74035462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3789836E+00 (-0.5331513E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0767800 magnetization
Broyden mixing:
rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00
rms(prec ) = 0.22294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.1973 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3040.31782773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53844306
PAW double counting = 5706.66186735 -5645.23628891
entropy T*S EENTRO = 0.01437867
eigenvalues EBANDS = -598.01162108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35599304 eV
energy without entropy = -91.37037171 energy(sigma->0) = -91.36078593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8526746E-01 (-0.1298211E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0788935 magnetization
Broyden mixing:
rms(total) = 0.42365E-01 rms(broyden)= 0.42345E-01
rms(prec ) = 0.86440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
2.4607 1.0974 1.0974 1.7164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3056.19978875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54287803
PAW double counting = 6012.92476333 -5951.55455374
entropy T*S EENTRO = 0.01428674
eigenvalues EBANDS = -582.99336680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27072558 eV
energy without entropy = -91.28501232 energy(sigma->0) = -91.27548783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9498516E-02 (-0.4607610E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0686976 magnetization
Broyden mixing:
rms(total) = 0.30257E-01 rms(broyden)= 0.30247E-01
rms(prec ) = 0.53351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
2.5026 2.5026 0.9629 1.1758 1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3066.50087956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93979019
PAW double counting = 6026.03494602 -5964.67815762
entropy T*S EENTRO = 0.01467704
eigenvalues EBANDS = -573.06665874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26122707 eV
energy without entropy = -91.27590411 energy(sigma->0) = -91.26611942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5126122E-02 (-0.1480111E-02)
number of electron 50.0000097 magnetization
augmentation part 2.0767546 magnetization
Broyden mixing:
rms(total) = 0.16375E-01 rms(broyden)= 0.16366E-01
rms(prec ) = 0.31325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6621
2.8250 2.0425 1.8451 0.9500 1.1550 1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3067.55850275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82740072
PAW double counting = 5939.55765698 -5878.14950911
entropy T*S EENTRO = 0.01461196
eigenvalues EBANDS = -571.95306659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26635319 eV
energy without entropy = -91.28096515 energy(sigma->0) = -91.27122384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2544101E-02 (-0.2895947E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0761993 magnetization
Broyden mixing:
rms(total) = 0.10965E-01 rms(broyden)= 0.10964E-01
rms(prec ) = 0.19502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8675
4.0390 2.5461 2.1307 1.1729 1.1729 0.9413 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3070.66283150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93796222
PAW double counting = 5963.20182462 -5901.79476768
entropy T*S EENTRO = 0.01462507
eigenvalues EBANDS = -568.96076562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26889729 eV
energy without entropy = -91.28352236 energy(sigma->0) = -91.27377231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.4257727E-02 (-0.3254314E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0720593 magnetization
Broyden mixing:
rms(total) = 0.65497E-02 rms(broyden)= 0.65436E-02
rms(prec ) = 0.10305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7819
4.1745 2.4769 2.2363 1.0051 1.0763 1.0763 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3072.80856286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97417277
PAW double counting = 5969.38951325 -5907.98596955
entropy T*S EENTRO = 0.01470521
eigenvalues EBANDS = -566.85206945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27315502 eV
energy without entropy = -91.28786023 energy(sigma->0) = -91.27805675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2942916E-02 (-0.1049380E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0742766 magnetization
Broyden mixing:
rms(total) = 0.30107E-02 rms(broyden)= 0.30075E-02
rms(prec ) = 0.55059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
5.8905 2.7653 2.3488 1.7925 1.1095 1.1095 0.9458 1.0356 1.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3072.76253694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95323581
PAW double counting = 5965.50809016 -5904.09994278
entropy T*S EENTRO = 0.01469790
eigenvalues EBANDS = -566.88469768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27609793 eV
energy without entropy = -91.29079584 energy(sigma->0) = -91.28099723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2055772E-02 (-0.2809624E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0742396 magnetization
Broyden mixing:
rms(total) = 0.24401E-02 rms(broyden)= 0.24395E-02
rms(prec ) = 0.37547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9796
6.2544 2.8150 2.2063 2.2063 1.1681 1.1681 0.9622 0.9947 1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3073.03382534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95472691
PAW double counting = 5966.69756563 -5905.29174544
entropy T*S EENTRO = 0.01471158
eigenvalues EBANDS = -566.61464266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27815371 eV
energy without entropy = -91.29286529 energy(sigma->0) = -91.28305757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9113415E-03 (-0.1141486E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0742518 magnetization
Broyden mixing:
rms(total) = 0.14396E-02 rms(broyden)= 0.14392E-02
rms(prec ) = 0.22048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1096
7.0575 3.5604 2.6200 1.9969 1.7576 1.1296 1.1296 0.9487 0.9487 1.0283
1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3072.98426914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94876279
PAW double counting = 5965.30290751 -5903.89603534
entropy T*S EENTRO = 0.01469830
eigenvalues EBANDS = -566.66018477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27906505 eV
energy without entropy = -91.29376335 energy(sigma->0) = -91.28396448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5500051E-03 (-0.1230955E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0734907 magnetization
Broyden mixing:
rms(total) = 0.15119E-02 rms(broyden)= 0.15108E-02
rms(prec ) = 0.19420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0718
7.2172 3.7358 2.6202 2.2314 1.7825 1.1506 1.1506 0.9729 0.9729 0.9480
1.0399 1.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3073.06171100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95432444
PAW double counting = 5968.18276635 -5906.77720048
entropy T*S EENTRO = 0.01470064
eigenvalues EBANDS = -566.58755060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27961505 eV
energy without entropy = -91.29431569 energy(sigma->0) = -91.28451526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1192220E-03 (-0.2257862E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0736611 magnetization
Broyden mixing:
rms(total) = 0.37372E-03 rms(broyden)= 0.37318E-03
rms(prec ) = 0.55984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1096
7.4945 4.2026 2.5696 2.5696 1.9786 1.1322 1.1322 1.1697 1.1697 1.1219
0.9440 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3073.01451257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95170050
PAW double counting = 5965.84892904 -5904.44298517
entropy T*S EENTRO = 0.01470464
eigenvalues EBANDS = -566.63262632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27973427 eV
energy without entropy = -91.29443892 energy(sigma->0) = -91.28463582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.8538978E-04 (-0.1877653E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0736655 magnetization
Broyden mixing:
rms(total) = 0.42336E-03 rms(broyden)= 0.42290E-03
rms(prec ) = 0.53970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0989
7.7432 4.5919 2.6443 2.6443 1.9906 1.5809 1.0807 1.0807 1.1423 1.1423
0.9092 0.9092 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3072.99694115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95126014
PAW double counting = 5964.90134931 -5903.49550524
entropy T*S EENTRO = 0.01470656
eigenvalues EBANDS = -566.64974490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27981966 eV
energy without entropy = -91.29452622 energy(sigma->0) = -91.28472185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1953441E-04 (-0.3828222E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0737297 magnetization
Broyden mixing:
rms(total) = 0.43161E-03 rms(broyden)= 0.43156E-03
rms(prec ) = 0.54233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0376
7.7828 4.6666 2.6769 2.6769 1.9600 1.6174 1.1143 1.1143 1.1367 1.1367
0.9287 0.9555 0.9555 0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3072.99038341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95090800
PAW double counting = 5964.85374811 -5903.44775102
entropy T*S EENTRO = 0.01470408
eigenvalues EBANDS = -566.65612056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27983920 eV
energy without entropy = -91.29454328 energy(sigma->0) = -91.28474056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.6439927E-05 (-0.1482322E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0737297 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.35990441
-Hartree energ DENC = -3072.99698571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95123536
PAW double counting = 5965.14557451 -5903.73961789
entropy T*S EENTRO = 0.01470171
eigenvalues EBANDS = -566.64980923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27984564 eV
energy without entropy = -91.29454735 energy(sigma->0) = -91.28474621
--------------------------------------------------------------------------------------------------------
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 -79.6786 2 -79.7663 3 -79.7474 4 -79.6511 5 -93.1280
6 -93.1414 7 -93.1238 8 -93.1329 9 -39.6770 10 -39.6698
11 -39.6132 12 -39.5743 13 -39.7037 14 -39.5858 15 -40.4377
16 -39.6757 17 -39.6584 18 -40.4461
E-fermi : -5.6575 XC(G=0): -2.5828 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3488 2.00000
2 -23.8249 2.00000
3 -23.7702 2.00000
4 -23.2415 2.00000
5 -14.3495 2.00000
6 -13.3046 2.00000
7 -12.9023 2.00000
8 -11.1047 2.00000
9 -10.2827 2.00000
10 -9.5746 2.00000
11 -9.2722 2.00000
12 -9.2171 2.00000
13 -9.2006 2.00000
14 -9.0805 2.00000
15 -8.7046 2.00000
16 -8.6678 2.00000
17 -8.2397 2.00000
18 -7.6042 2.00000
19 -7.3684 2.00000
20 -7.2635 2.00000
21 -7.0841 2.00000
22 -6.8223 2.00000
23 -6.1534 2.00253
24 -6.1084 2.00646
25 -5.8191 1.98433
26 0.1655 0.00000
27 0.3694 0.00000
28 0.5537 0.00000
29 0.6004 0.00000
30 0.8269 0.00000
31 1.3440 0.00000
32 1.3883 0.00000
33 1.5208 0.00000
34 1.5656 0.00000
35 1.8171 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.8254 2.00000
3 -23.7706 2.00000
4 -23.2419 2.00000
5 -14.3497 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.677 -16.758 -0.047 -0.018 0.007 0.059 0.022 -0.009
-16.758 20.563 0.059 0.023 -0.009 -0.075 -0.029 0.011
-0.047 0.059 -10.251 0.012 -0.035 12.663 -0.016 0.047
-0.018 0.023 0.012 -10.248 0.063 -0.016 12.659 -0.084
0.007 -0.009 -0.035 0.063 -10.342 0.047 -0.084 12.784
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0.022 -0.029 -0.016 12.659 -0.084 0.021 -15.556 0.113
-0.009 0.011 0.047 -0.084 12.784 -0.063 0.113 -15.725
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.165 0.061 -0.028 0.067 0.025 -0.011
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0.165 0.153 2.270 -0.025 0.069 0.284 -0.017 0.048
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-0.011 -0.005 0.048 -0.084 0.411 0.014 -0.023 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 215.44776 1378.24828 -488.33819 -141.29265 -133.15747 -689.56979
Hartree 896.59436 1792.39794 384.02610 -93.26458 -81.15568 -446.00611
E(xc) -204.70400 -204.03898 -205.05731 -0.11214 -0.16320 -0.62093
Local -1689.84642 -3725.60167 -488.34915 230.65131 207.39356 1111.94599
n-local 14.89357 13.32458 15.05095 0.60369 -0.02904 0.42453
augment 7.64615 7.02386 8.19011 0.07596 0.21481 0.75568
Kinetic 749.76437 729.70046 763.62878 2.66436 7.04886 23.52551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6711513 -1.4124795 -3.3156487 -0.6740481 0.1518391 0.4548764
in kB -4.2796581 -2.2630426 -5.3122572 -1.0799445 0.2432732 0.7287927
external PRESSURE = -3.9516527 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
-----------------------------------------------------------------------------------------------
-.509E+02 0.194E+03 0.481E+02 0.538E+02 -.213E+03 -.554E+02 -.272E+01 0.192E+02 0.718E+01 -.101E-03 0.167E-03 0.284E-03
-.148E+03 -.452E+02 0.993E+02 0.153E+03 0.470E+02 -.103E+03 -.476E+01 -.176E+01 0.380E+01 0.214E-03 0.111E-03 -.154E-03
0.955E+02 0.445E+02 -.164E+03 -.934E+02 -.478E+02 0.177E+03 -.211E+01 0.293E+01 -.130E+02 -.168E-03 -.742E-04 0.570E-03
0.117E+03 -.158E+03 0.525E+02 -.133E+03 0.170E+03 -.629E+02 0.155E+02 -.119E+02 0.105E+02 0.249E-03 0.906E-04 0.488E-03
0.108E+03 0.140E+03 -.385E+02 -.111E+03 -.143E+03 0.383E+02 0.241E+01 0.282E+01 0.381E+00 -.943E-03 0.244E-03 0.775E-03
-.171E+03 0.771E+02 0.465E+02 0.174E+03 -.778E+02 -.469E+02 -.311E+01 0.425E+00 0.353E+00 0.813E-03 0.242E-03 -.281E-03
0.112E+03 -.900E+02 -.128E+03 -.113E+03 0.917E+02 0.131E+03 0.123E+01 -.131E+01 -.294E+01 -.204E-03 -.476E-03 0.761E-03
-.706E+02 -.149E+03 0.910E+02 0.723E+02 0.151E+03 -.924E+02 -.183E+01 -.249E+01 0.141E+01 0.406E-03 0.476E-03 -.349E-03
0.841E+01 0.355E+02 -.391E+02 -.835E+01 -.376E+02 0.415E+02 -.947E-02 0.207E+01 -.245E+01 -.782E-04 -.531E-04 0.764E-04
0.434E+02 0.211E+02 0.264E+02 -.459E+02 -.218E+02 -.286E+02 0.234E+01 0.641E+00 0.214E+01 -.768E-04 -.138E-04 0.383E-04
-.287E+02 0.206E+02 0.430E+02 0.297E+02 -.217E+02 -.457E+02 -.109E+01 0.991E+00 0.279E+01 0.838E-04 -.293E-04 -.124E-03
-.455E+02 0.994E+01 -.270E+02 0.477E+02 -.101E+02 0.292E+02 -.218E+01 0.178E+00 -.224E+01 0.803E-04 0.271E-04 0.573E-04
0.505E+02 -.140E+02 -.128E+02 -.536E+02 0.145E+02 0.128E+02 0.316E+01 -.452E+00 -.136E+00 -.237E-04 -.308E-04 0.130E-03
-.758E+01 -.253E+02 -.489E+02 0.898E+01 0.266E+02 0.515E+02 -.139E+01 -.134E+01 -.252E+01 -.285E-04 0.319E-04 0.994E-04
-.122E+01 -.103E+02 0.210E+02 0.353E+01 0.127E+02 -.249E+02 -.229E+01 -.238E+01 0.384E+01 0.458E-04 -.440E-05 0.191E-04
0.102E+01 -.230E+02 0.501E+02 -.164E+01 0.239E+02 -.532E+02 0.520E+00 -.854E+00 0.305E+01 0.517E-04 0.843E-04 -.108E-03
-.363E+02 -.372E+02 -.108E+02 0.383E+02 0.393E+02 0.123E+02 -.207E+01 -.201E+01 -.137E+01 -.108E-04 0.773E-04 -.316E-04
0.195E+02 0.134E+01 -.156E+02 -.218E+02 -.378E+01 0.194E+02 0.230E+01 0.244E+01 -.382E+01 0.453E-04 0.223E-04 0.543E-04
-----------------------------------------------------------------------------------------------
-.388E+01 -.717E+01 -.696E+01 -.639E-13 0.151E-13 0.711E-14 0.386E+01 0.716E+01 0.693E+01 0.355E-03 0.893E-03 0.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81265 2.01458 5.03119 0.235836 0.066156 -0.093407
5.64941 4.49062 4.35990 0.102971 0.091626 -0.062416
3.19535 3.60274 6.50131 0.034567 -0.387015 0.036268
3.52686 5.90892 5.13590 -0.088511 -0.025333 0.038156
3.40123 2.10120 5.86052 -0.054474 0.152980 0.132192
6.09166 2.94082 4.55865 0.206079 -0.324193 0.014247
2.88987 5.20163 6.48754 0.066943 0.358010 -0.018162
4.96837 5.97066 4.33929 -0.095069 0.018381 -0.009869
3.40947 1.14214 6.99455 0.054913 -0.012235 -0.020083
2.32407 1.81291 4.89184 -0.214614 -0.035480 -0.068727
6.60340 2.45621 3.24052 -0.091634 -0.080429 0.160692
7.13638 2.85962 5.62551 -0.045085 0.027542 -0.096136
1.41916 5.41693 6.53385 0.015238 0.044412 -0.160032
3.54134 5.82318 7.67114 0.021972 -0.051595 0.074303
3.41514 9.03163 4.79742 0.014920 0.066539 -0.042546
4.72046 6.36697 2.93085 -0.097725 0.019402 -0.013739
5.92024 6.90859 4.98759 -0.054994 0.076701 0.114798
3.07579 8.67583 5.36300 -0.011332 -0.005469 0.014460
-----------------------------------------------------------------------------------
total drift: -0.012075 -0.008372 -0.026781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2798456386 eV
energy without entropy= -91.2945473534 energy(sigma->0) = -91.28474621
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.215
2 1.230 2.999 0.004 4.233
3 1.232 2.986 0.004 4.223
4 1.238 2.965 0.005 4.209
5 0.673 0.958 0.309 1.939
6 0.670 0.955 0.313 1.937
7 0.672 0.960 0.310 1.941
8 0.672 0.960 0.311 1.943
9 0.152 0.001 0.000 0.153
10 0.154 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.76 1.26 26.18
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 153.324
User time (sec): 152.531
System time (sec): 0.792
Elapsed time (sec): 153.498
Maximum memory used (kb): 886912.
Average memory used (kb): N/A
Minor page faults: 165223
Major page faults: 0
Voluntary context switches: 3100