./iterations/neb0_image03_iter114_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 01:47:49
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 0.466 0.239 0.486- 5 1.64 6 1.65
2 0.526 0.482 0.385- 6 1.63 8 1.65
3 0.323 0.363 0.679- 7 1.64 5 1.64
4 0.320 0.610 0.590- 18 0.97 7 1.66
5 0.329 0.236 0.576- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.339 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.270 0.513 0.715- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.538 0.647 0.380- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.330 0.110 0.656- 5 1.49
10 0.211 0.239 0.484- 5 1.49
11 0.651 0.271 0.319- 6 1.49
12 0.684 0.359 0.546- 6 1.50
13 0.121 0.515 0.723- 7 1.49
14 0.332 0.555 0.843- 7 1.48
15 0.406 0.709 0.354- 8 1.48
16 0.629 0.683 0.267- 8 1.49
17 0.594 0.700 0.508- 8 1.49
18 0.293 0.703 0.589- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466412840 0.239140160 0.485865520
0.526181250 0.482096510 0.384856900
0.322814820 0.362717550 0.679002950
0.320418300 0.609912440 0.589700240
0.328581860 0.235814570 0.575530140
0.586760370 0.338846420 0.434195410
0.269659020 0.513303270 0.714569310
0.537914200 0.646986530 0.379815650
0.330484270 0.110179990 0.655649600
0.211071910 0.239257890 0.483710500
0.650595350 0.270794920 0.318503160
0.683528520 0.359424290 0.546420030
0.121325050 0.515252460 0.723040920
0.332433490 0.554737790 0.842548660
0.405820180 0.709009950 0.354245130
0.628950800 0.682503580 0.266834080
0.593766810 0.699730330 0.507526230
0.293367130 0.702809330 0.589043510
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)
0.46641284 0.23914016 0.48586552
0.52618125 0.48209651 0.38485690
0.32281482 0.36271755 0.67900295
0.32041830 0.60991244 0.58970024
0.32858186 0.23581457 0.57553014
0.58676037 0.33884642 0.43419541
0.26965902 0.51330327 0.71456931
0.53791420 0.64698653 0.37981565
0.33048427 0.11017999 0.65564960
0.21107191 0.23925789 0.48371050
0.65059535 0.27079492 0.31850316
0.68352852 0.35942429 0.54642003
0.12132505 0.51525246 0.72304092
0.33243349 0.55473779 0.84254866
0.40582018 0.70900995 0.35424513
0.62895080 0.68250358 0.26683408
0.59376681 0.69973033 0.50752623
0.29336713 0.70280933 0.58904351
position of ions in cartesian coordinates (Angst):
4.66412840 2.39140160 4.85865520
5.26181250 4.82096510 3.84856900
3.22814820 3.62717550 6.79002950
3.20418300 6.09912440 5.89700240
3.28581860 2.35814570 5.75530140
5.86760370 3.38846420 4.34195410
2.69659020 5.13303270 7.14569310
5.37914200 6.46986530 3.79815650
3.30484270 1.10179990 6.55649600
2.11071910 2.39257890 4.83710500
6.50595350 2.70794920 3.18503160
6.83528520 3.59424290 5.46420030
1.21325050 5.15252460 7.23040920
3.32433490 5.54737790 8.42548660
4.05820180 7.09009950 3.54245130
6.28950800 6.82503580 2.66834080
5.93766810 6.99730330 5.07526230
2.93367130 7.02809330 5.89043510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4063 (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) : 0.3668562E+03 (-0.1432079E+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 = 957.41573215
-Hartree energ DENC = -2751.22876766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95384367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145342
eigenvalues EBANDS = -272.01086277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.85621679 eV
energy without entropy = 366.85476338 energy(sigma->0) = 366.85573232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3645957E+03 (-0.3532912E+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 = 957.41573215
-Hartree energ DENC = -2751.22876766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95384367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144951
eigenvalues EBANDS = -636.60651942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.26055624 eV
energy without entropy = 2.25910673 energy(sigma->0) = 2.26007307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9791246E+02 (-0.9760244E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2751.22876766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95384367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02437289
eigenvalues EBANDS = -734.54190552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65190648 eV
energy without entropy = -95.67627937 energy(sigma->0) = -95.66003078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4539735E+01 (-0.4530248E+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 = 957.41573215
-Hartree energ DENC = -2751.22876766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95384367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02828743
eigenvalues EBANDS = -739.08555478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19164120 eV
energy without entropy = -100.21992863 energy(sigma->0) = -100.20107035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9068765E-01 (-0.9065236E-01)
number of electron 50.0000066 magnetization
augmentation part 2.6719068 magnetization
Broyden mixing:
rms(total) = 0.22232E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2751.22876766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95384367
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02786242
eigenvalues EBANDS = -739.17581742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28232885 eV
energy without entropy = -100.31019127 energy(sigma->0) = -100.29161632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8598290E+01 (-0.3064806E+01)
number of electron 50.0000055 magnetization
augmentation part 2.1121630 magnetization
Broyden mixing:
rms(total) = 0.11631E+01 rms(broyden)= 0.11627E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2854.48738684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66299960
PAW double counting = 3105.84645525 -3044.26091803
entropy T*S EENTRO = 0.02589848
eigenvalues EBANDS = -632.52197096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68403914 eV
energy without entropy = -91.70993762 energy(sigma->0) = -91.69267196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8461785E+00 (-0.1826981E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0255485 magnetization
Broyden mixing:
rms(total) = 0.48286E+00 rms(broyden)= 0.48280E+00
rms(prec ) = 0.59259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.1379 1.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2881.56219868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77868836
PAW double counting = 4730.46757464 -4669.00056078
entropy T*S EENTRO = 0.02614439
eigenvalues EBANDS = -606.59839192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83786062 eV
energy without entropy = -90.86400502 energy(sigma->0) = -90.84657542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4037495E+00 (-0.5659654E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0481758 magnetization
Broyden mixing:
rms(total) = 0.16625E+00 rms(broyden)= 0.16623E+00
rms(prec ) = 0.23267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
2.1813 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2897.22615212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03730191
PAW double counting = 5453.47476788 -5392.01442297
entropy T*S EENTRO = 0.02600153
eigenvalues EBANDS = -591.78249068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43411109 eV
energy without entropy = -90.46011262 energy(sigma->0) = -90.44277827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9498166E-01 (-0.1301885E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0520028 magnetization
Broyden mixing:
rms(total) = 0.45465E-01 rms(broyden)= 0.45439E-01
rms(prec ) = 0.93637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.3019 1.0439 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2913.14453115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03411252
PAW double counting = 5749.62694986 -5688.21990555
entropy T*S EENTRO = 0.02466187
eigenvalues EBANDS = -576.71130033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33912943 eV
energy without entropy = -90.36379130 energy(sigma->0) = -90.34735005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8427233E-02 (-0.3865495E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0435533 magnetization
Broyden mixing:
rms(total) = 0.33427E-01 rms(broyden)= 0.33411E-01
rms(prec ) = 0.64773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
2.1386 1.8842 0.8916 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2920.12270539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33219704
PAW double counting = 5780.60667624 -5719.21261621
entropy T*S EENTRO = 0.02502648
eigenvalues EBANDS = -570.01016370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33070220 eV
energy without entropy = -90.35572867 energy(sigma->0) = -90.33904436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2728529E-02 (-0.7833309E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0453936 magnetization
Broyden mixing:
rms(total) = 0.14406E-01 rms(broyden)= 0.14394E-01
rms(prec ) = 0.39773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
2.5719 2.3538 0.9205 0.9205 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2923.02958912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36359339
PAW double counting = 5744.07475166 -5682.65140320
entropy T*S EENTRO = 0.02597495
eigenvalues EBANDS = -567.16764175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33343073 eV
energy without entropy = -90.35940567 energy(sigma->0) = -90.34208904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1949562E-02 (-0.3433356E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0453361 magnetization
Broyden mixing:
rms(total) = 0.11433E-01 rms(broyden)= 0.11431E-01
rms(prec ) = 0.25534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
2.9191 2.6320 1.1954 1.1954 1.0211 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2926.44929532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46195060
PAW double counting = 5739.06311842 -5677.62874210
entropy T*S EENTRO = 0.02574709
eigenvalues EBANDS = -563.85904233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33538029 eV
energy without entropy = -90.36112738 energy(sigma->0) = -90.34396265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4828640E-02 (-0.3264295E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0459146 magnetization
Broyden mixing:
rms(total) = 0.85166E-02 rms(broyden)= 0.85095E-02
rms(prec ) = 0.15072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6721
3.5022 2.5005 2.3083 1.1228 1.1228 0.9263 0.9471 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2928.39874498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47143770
PAW double counting = 5721.80113005 -5660.35505794
entropy T*S EENTRO = 0.02547819
eigenvalues EBANDS = -561.93533530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34020893 eV
energy without entropy = -90.36568712 energy(sigma->0) = -90.34870166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4262819E-02 (-0.9795782E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0441122 magnetization
Broyden mixing:
rms(total) = 0.46557E-02 rms(broyden)= 0.46538E-02
rms(prec ) = 0.79975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
4.6427 2.5939 2.2981 1.1888 1.1146 1.1146 0.9341 0.9860 0.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2929.62841093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50483629
PAW double counting = 5731.38442195 -5669.94172301
entropy T*S EENTRO = 0.02559090
eigenvalues EBANDS = -560.74007031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34447175 eV
energy without entropy = -90.37006265 energy(sigma->0) = -90.35300205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1930752E-02 (-0.4134755E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0446085 magnetization
Broyden mixing:
rms(total) = 0.24485E-02 rms(broyden)= 0.24456E-02
rms(prec ) = 0.47884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7974
5.3768 2.6660 2.3225 1.2225 1.2225 0.9434 1.1100 1.1100 1.0004 1.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2929.76831629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49421755
PAW double counting = 5724.80891715 -5663.36395683
entropy T*S EENTRO = 0.02565329
eigenvalues EBANDS = -560.59380072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34640250 eV
energy without entropy = -90.37205579 energy(sigma->0) = -90.35495359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1547646E-02 (-0.1246910E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0448984 magnetization
Broyden mixing:
rms(total) = 0.11906E-02 rms(broyden)= 0.11903E-02
rms(prec ) = 0.26108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
6.1530 3.0232 2.5512 1.9564 0.9981 0.9981 1.1505 1.1505 1.1313 1.0865
0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2929.76944954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48646881
PAW double counting = 5724.49089627 -5663.04570593
entropy T*S EENTRO = 0.02562252
eigenvalues EBANDS = -560.58666563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34795015 eV
energy without entropy = -90.37357266 energy(sigma->0) = -90.35649098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1023732E-02 (-0.1119290E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0448268 magnetization
Broyden mixing:
rms(total) = 0.68584E-03 rms(broyden)= 0.68556E-03
rms(prec ) = 0.11822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0234
7.0658 3.5920 2.4294 2.4294 1.0045 1.0045 1.2945 1.2945 1.1348 1.1348
0.9354 0.9611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2929.82772772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48490701
PAW double counting = 5726.21251582 -5664.76775432
entropy T*S EENTRO = 0.02563769
eigenvalues EBANDS = -560.52743571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34897388 eV
energy without entropy = -90.37461157 energy(sigma->0) = -90.35751977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2848352E-03 (-0.2724599E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0448502 magnetization
Broyden mixing:
rms(total) = 0.40256E-03 rms(broyden)= 0.40244E-03
rms(prec ) = 0.62063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0563
7.3033 3.9551 2.4973 2.4973 1.7452 1.0017 1.0017 1.2925 1.2925 1.1266
1.1266 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2929.78860124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48217636
PAW double counting = 5725.71017172 -5664.26494625
entropy T*S EENTRO = 0.02563815
eigenvalues EBANDS = -560.56458081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34925871 eV
energy without entropy = -90.37489686 energy(sigma->0) = -90.35780476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1162125E-03 (-0.9860282E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0448366 magnetization
Broyden mixing:
rms(total) = 0.18027E-03 rms(broyden)= 0.18021E-03
rms(prec ) = 0.28559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1068
7.7475 4.5404 2.7348 2.4081 2.3124 1.0045 1.0045 1.2851 1.2851 1.1431
1.1431 0.9944 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2929.78409509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48282517
PAW double counting = 5726.14220930 -5664.69695676
entropy T*S EENTRO = 0.02563264
eigenvalues EBANDS = -560.56987354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34937492 eV
energy without entropy = -90.37500757 energy(sigma->0) = -90.35791914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3404175E-04 (-0.5276395E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0448116 magnetization
Broyden mixing:
rms(total) = 0.17795E-03 rms(broyden)= 0.17790E-03
rms(prec ) = 0.23244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0603
7.7566 4.7049 2.8143 2.4852 2.1023 1.3505 1.3505 1.0004 1.0004 1.1203
1.1203 1.1082 1.1082 0.9722 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2929.79014920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48347199
PAW double counting = 5726.25440820 -5664.80927944
entropy T*S EENTRO = 0.02563541
eigenvalues EBANDS = -560.56437926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34940897 eV
energy without entropy = -90.37504437 energy(sigma->0) = -90.35795410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8203730E-05 (-0.1274580E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0448116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.41573215
-Hartree energ DENC = -2929.79238427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48344105
PAW double counting = 5726.06105197 -5664.61601316
entropy T*S EENTRO = 0.02563541
eigenvalues EBANDS = -560.56203151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34941717 eV
energy without entropy = -90.37505258 energy(sigma->0) = -90.35796231
--------------------------------------------------------------------------------------------------------
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 -79.6229 2 -79.5496 3 -79.7131 4 -79.6387 5 -93.1363
6 -93.0228 7 -92.9901 8 -92.5850 9 -39.6965 10 -39.6692
11 -39.5614 12 -39.5786 13 -39.5344 14 -39.5334 15 -39.5886
16 -39.4367 17 -39.5477 18 -44.0668
E-fermi : -5.7043 XC(G=0): -2.6419 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2704 2.00000
2 -23.9495 2.00000
3 -23.6342 2.00000
4 -23.2907 2.00000
5 -14.0422 2.00000
6 -13.3595 2.00000
7 -12.4793 2.00000
8 -11.4521 2.00000
9 -10.4441 2.00000
10 -9.9929 2.00000
11 -9.4004 2.00000
12 -9.2993 2.00000
13 -8.8829 2.00000
14 -8.7191 2.00000
15 -8.3314 2.00000
16 -8.1180 2.00000
17 -7.8256 2.00000
18 -7.3017 2.00000
19 -7.2445 2.00000
20 -7.0834 2.00000
21 -6.7577 2.00000
22 -6.3018 2.00020
23 -6.2632 2.00056
24 -5.9778 2.06579
25 -5.8456 1.92400
26 -0.0222 0.00000
27 0.2267 0.00000
28 0.4194 0.00000
29 0.6435 0.00000
30 0.8939 0.00000
31 1.2357 0.00000
32 1.3876 0.00000
33 1.4732 0.00000
34 1.6157 0.00000
35 1.7192 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2709 2.00000
2 -23.9502 2.00000
3 -23.6345 2.00000
4 -23.2913 2.00000
5 -14.0425 2.00000
6 -13.3599 2.00000
7 -12.4797 2.00000
8 -11.4527 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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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
13.668 -16.747 -0.045 -0.018 0.009 0.057 0.023 -0.011
-16.747 20.549 0.058 0.023 -0.011 -0.073 -0.030 0.014
-0.045 0.058 -10.243 0.018 -0.042 12.652 -0.024 0.056
-0.018 0.023 0.018 -10.243 0.063 -0.024 12.651 -0.084
0.009 -0.011 -0.042 0.063 -10.322 0.056 -0.084 12.757
0.057 -0.073 12.652 -0.024 0.056 -15.546 0.033 -0.075
0.023 -0.030 -0.024 12.651 -0.084 0.033 -15.545 0.113
-0.011 0.014 0.056 -0.084 12.757 -0.075 0.113 -15.687
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.157 0.063 -0.030 0.064 0.025 -0.012
0.570 0.139 0.148 0.059 -0.029 0.029 0.012 -0.006
0.157 0.148 2.280 -0.036 0.083 0.289 -0.025 0.057
0.063 0.059 -0.036 2.291 -0.125 -0.025 0.290 -0.087
-0.030 -0.029 0.083 -0.125 2.435 0.057 -0.087 0.396
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-0.012 -0.006 0.057 -0.087 0.396 0.016 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -95.31934 1125.70354 -72.97055 -48.72589 -98.00963 -659.09156
Hartree 693.46510 1499.07395 737.24693 -30.68816 -59.72429 -473.52213
E(xc) -204.47305 -203.34561 -204.50847 -0.06190 -0.10407 -0.41183
Local -1191.11416 -3161.29098 -1260.47119 73.07128 154.08960 1119.03881
n-local 16.24331 16.47869 16.34976 -0.59682 -0.05302 0.39728
augment 8.08354 5.58644 8.14640 0.44426 0.17686 0.50040
Kinetic 762.89435 707.41922 765.93693 6.45416 3.59230 12.77392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6872006 -2.8416967 -2.7371260 -0.1030658 -0.0322518 -0.3150974
in kB -4.3053718 -4.5529021 -4.3853613 -0.1651297 -0.0516731 -0.5048418
external PRESSURE = -4.4145450 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.188E+03 0.591E+02 0.495E+02 -.207E+03 -.667E+02 -.373E+01 0.186E+02 0.758E+01 0.343E-03 -.677E-03 -.119E-03
-.332E+02 -.401E+02 0.134E+03 0.188E+02 0.368E+02 -.143E+03 0.144E+02 0.341E+01 0.902E+01 0.142E-04 0.958E-04 -.765E-05
0.394E+02 0.708E+02 -.162E+03 -.296E+02 -.758E+02 0.175E+03 -.975E+01 0.494E+01 -.135E+02 0.484E-04 -.192E-03 0.207E-03
0.377E+02 -.133E+03 0.277E+02 -.172E+02 0.113E+03 -.512E+02 -.205E+02 0.202E+02 0.236E+02 0.576E-03 0.335E-03 -.337E-03
0.110E+03 0.143E+03 -.537E+01 -.112E+03 -.145E+03 0.493E+01 0.260E+01 0.212E+01 0.348E+00 -.124E-03 0.635E-04 0.349E-03
-.166E+03 0.610E+02 0.347E+02 0.170E+03 -.615E+02 -.350E+02 -.358E+01 0.357E+00 0.298E+00 0.289E-03 -.138E-03 -.584E-04
0.998E+02 -.594E+02 -.147E+03 -.102E+03 0.613E+02 0.150E+03 0.200E+01 -.182E+01 -.239E+01 0.309E-03 -.124E-03 -.383E-03
-.472E+02 -.144E+03 0.547E+02 0.481E+02 0.148E+03 -.551E+02 -.845E+00 -.419E+01 0.459E+00 -.432E-04 0.280E-03 0.105E-03
0.857E+01 0.435E+02 -.253E+02 -.852E+01 -.461E+02 0.270E+02 -.520E-01 0.265E+01 -.170E+01 -.145E-04 -.796E-04 0.289E-05
0.450E+02 0.155E+02 0.270E+02 -.475E+02 -.154E+02 -.290E+02 0.247E+01 -.715E-01 0.195E+01 -.648E-04 -.351E-04 0.675E-05
-.318E+02 0.249E+02 0.374E+02 0.332E+02 -.263E+02 -.399E+02 -.136E+01 0.146E+01 0.249E+01 0.709E-04 -.111E-03 -.185E-04
-.453E+02 0.209E+01 -.281E+02 0.472E+02 -.164E+01 0.303E+02 -.201E+01 -.412E+00 -.234E+01 0.716E-04 -.434E-04 0.871E-05
0.498E+02 -.646E+01 -.160E+02 -.530E+02 0.648E+01 0.162E+02 0.316E+01 -.377E-01 -.170E+00 -.493E-04 -.374E-04 0.161E-05
-.813E+01 -.174E+02 -.474E+02 0.950E+01 0.182E+02 0.503E+02 -.137E+01 -.887E+00 -.275E+01 0.343E-04 0.161E-04 0.193E-04
0.252E+02 -.308E+02 0.237E+02 -.281E+02 0.321E+02 -.243E+02 0.282E+01 -.131E+01 0.538E+00 0.558E-04 0.829E-04 0.630E-04
-.270E+02 -.211E+02 0.328E+02 0.289E+02 0.218E+02 -.352E+02 -.186E+01 -.730E+00 0.234E+01 0.101E-04 0.104E-03 -.466E-05
-.277E+02 -.293E+02 -.235E+02 0.289E+02 0.304E+02 0.262E+02 -.114E+01 -.109E+01 -.267E+01 -.642E-04 0.745E-04 -.301E-04
0.337E+02 -.102E+03 -.623E-01 -.359E+02 0.110E+03 -.230E+00 0.221E+01 -.806E+01 0.286E+00 0.167E-03 -.277E-03 -.133E-04
-----------------------------------------------------------------------------------------------
0.165E+02 -.351E+02 -.234E+02 0.782E-13 0.284E-13 0.132E-13 -.165E+02 0.351E+02 0.234E+02 0.163E-02 -.663E-03 -.209E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66413 2.39140 4.85866 -0.085743 0.061480 0.061008
5.26181 4.82097 3.84857 -0.021428 0.167043 -0.052859
3.22815 3.62718 6.79003 -0.000575 -0.071067 0.066434
3.20418 6.09912 5.89700 0.018176 -0.079053 0.059798
3.28582 2.35815 5.75530 0.093552 -0.065652 -0.094280
5.86760 3.38846 4.34195 0.041441 -0.145709 0.017623
2.69659 5.13303 7.14569 0.018299 0.083111 -0.061096
5.37914 6.46987 3.79816 0.094251 -0.133516 -0.001897
3.30484 1.10180 6.55650 0.000617 0.046797 -0.011756
2.11072 2.39258 4.83711 0.011817 0.010842 0.012532
6.50595 2.70795 3.18503 0.025700 -0.004365 0.002541
6.83529 3.59424 5.46420 -0.042078 0.030151 -0.051447
1.21325 5.15252 7.23041 -0.094140 -0.023438 0.044939
3.32433 5.54738 8.42549 0.001645 -0.020500 0.076221
4.05820 7.09010 3.54245 -0.106537 -0.006759 -0.082989
6.28951 6.82504 2.66834 0.043201 0.022541 0.013592
5.93767 6.99730 5.07526 0.059244 0.018260 0.007928
2.93367 7.02809 5.89044 -0.057441 0.109835 -0.006294
-----------------------------------------------------------------------------------
total drift: 0.024792 -0.003034 -0.007891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3494171701 eV
energy without entropy= -90.3750525754 energy(sigma->0) = -90.35796231
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.212
2 1.233 2.976 0.005 4.214
3 1.234 2.982 0.005 4.221
4 1.244 2.952 0.010 4.207
5 0.671 0.956 0.307 1.933
6 0.670 0.958 0.310 1.939
7 0.674 0.965 0.302 1.941
8 0.687 0.974 0.202 1.863
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.847
User time (sec): 153.107
System time (sec): 0.740
Elapsed time (sec): 154.019
Maximum memory used (kb): 882380.
Average memory used (kb): N/A
Minor page faults: 120244
Major page faults: 0
Voluntary context switches: 4332