./iterations/neb0_image01_iter199_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 05:46:38
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 0.464 0.256 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.64
3 0.324 0.375 0.676- 5 1.64 7 1.65
4 0.269 0.639 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.568- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.328 0.124 0.644- 5 1.48
10 0.211 0.259 0.476- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.368 0.543- 6 1.49
13 0.109 0.494 0.751- 7 1.48
14 0.324 0.542 0.861- 7 1.49
15 0.403 0.679 0.315- 8 1.49
16 0.642 0.707 0.277- 8 1.49
17 0.555 0.685 0.504- 8 1.50
18 0.357 0.676 0.611- 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)
0.464061040 0.256161640 0.477614650
0.556310880 0.476938590 0.351417630
0.323698070 0.374611410 0.675528690
0.268852580 0.638674820 0.626896760
0.327327960 0.251212420 0.568309690
0.596943630 0.336833070 0.426612120
0.255013820 0.513097730 0.733167730
0.539007720 0.640175730 0.361195130
0.328337890 0.123670760 0.644155230
0.210509110 0.259276720 0.476481960
0.665854010 0.250474120 0.327921690
0.683803920 0.367985160 0.543436460
0.109035210 0.493998150 0.750826970
0.324415140 0.542166350 0.861343710
0.402693060 0.678565490 0.314793560
0.641723320 0.707300550 0.276972380
0.555241120 0.685005050 0.503587380
0.357257430 0.676370060 0.610796150
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)
0.46406104 0.25616164 0.47761465
0.55631088 0.47693859 0.35141763
0.32369807 0.37461141 0.67552869
0.26885258 0.63867482 0.62689676
0.32732796 0.25121242 0.56830969
0.59694363 0.33683307 0.42661212
0.25501382 0.51309773 0.73316773
0.53900772 0.64017573 0.36119513
0.32833789 0.12367076 0.64415523
0.21050911 0.25927672 0.47648196
0.66585401 0.25047412 0.32792169
0.68380392 0.36798516 0.54343646
0.10903521 0.49399815 0.75082697
0.32441514 0.54216635 0.86134371
0.40269306 0.67856549 0.31479356
0.64172332 0.70730055 0.27697238
0.55524112 0.68500505 0.50358738
0.35725743 0.67637006 0.61079615
position of ions in cartesian coordinates (Angst):
4.64061040 2.56161640 4.77614650
5.56310880 4.76938590 3.51417630
3.23698070 3.74611410 6.75528690
2.68852580 6.38674820 6.26896760
3.27327960 2.51212420 5.68309690
5.96943630 3.36833070 4.26612120
2.55013820 5.13097730 7.33167730
5.39007720 6.40175730 3.61195130
3.28337890 1.23670760 6.44155230
2.10509110 2.59276720 4.76481960
6.65854010 2.50474120 3.27921690
6.83803920 3.67985160 5.43436460
1.09035210 4.93998150 7.50826970
3.24415140 5.42166350 8.61343710
4.02693060 6.78565490 3.14793560
6.41723320 7.07300550 2.76972380
5.55241120 6.85005050 5.03587380
3.57257430 6.76370060 6.10796150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658954E+03 (-0.1430074E+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 = 839.28486139
-Hartree energ DENC = -2633.40390753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87128467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00111506
eigenvalues EBANDS = -272.58279848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.89537311 eV
energy without entropy = 365.89425805 energy(sigma->0) = 365.89500142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626457E+03 (-0.3496481E+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 = 839.28486139
-Hartree energ DENC = -2633.40390753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87128467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00197967
eigenvalues EBANDS = -635.22941117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24962502 eV
energy without entropy = 3.24764536 energy(sigma->0) = 3.24896514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9873896E+02 (-0.9839497E+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 = 839.28486139
-Hartree energ DENC = -2633.40390753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87128467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02093564
eigenvalues EBANDS = -733.98732882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48933665 eV
energy without entropy = -95.51027229 energy(sigma->0) = -95.49631520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4746611E+01 (-0.4734993E+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 = 839.28486139
-Hartree energ DENC = -2633.40390753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87128467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03100416
eigenvalues EBANDS = -738.74400852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23594784 eV
energy without entropy = -100.26695199 energy(sigma->0) = -100.24628255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9516289E-01 (-0.9511144E-01)
number of electron 49.9999894 magnetization
augmentation part 2.6714310 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22243E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2633.40390753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87128467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03056161
eigenvalues EBANDS = -738.83872886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33111072 eV
energy without entropy = -100.36167233 energy(sigma->0) = -100.34129792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8634230E+01 (-0.3089367E+01)
number of electron 49.9999909 magnetization
augmentation part 2.1088694 magnetization
Broyden mixing:
rms(total) = 0.11691E+01 rms(broyden)= 0.11687E+01
rms(prec ) = 0.13015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2736.31785611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64534571
PAW double counting = 3111.05726244 -3049.47268696
entropy T*S EENTRO = 0.02362298
eigenvalues EBANDS = -632.55258143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69688079 eV
energy without entropy = -91.72050377 energy(sigma->0) = -91.70475511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8111502E+00 (-0.1827040E+00)
number of electron 49.9999911 magnetization
augmentation part 2.0220629 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.58917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.1398 1.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2762.51563212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74450588
PAW double counting = 4744.84945811 -4683.37761118
entropy T*S EENTRO = 0.02105015
eigenvalues EBANDS = -607.52751403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88573060 eV
energy without entropy = -90.90678075 energy(sigma->0) = -90.89274732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3765995E+00 (-0.5555698E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0451162 magnetization
Broyden mixing:
rms(total) = 0.16674E+00 rms(broyden)= 0.16672E+00
rms(prec ) = 0.22579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2037 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2777.39798250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98720564
PAW double counting = 5467.99141321 -5406.52192801
entropy T*S EENTRO = 0.01890394
eigenvalues EBANDS = -593.50675597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50913109 eV
energy without entropy = -90.52803503 energy(sigma->0) = -90.51543240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8200087E-01 (-0.1329223E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0485290 magnetization
Broyden mixing:
rms(total) = 0.42285E-01 rms(broyden)= 0.42262E-01
rms(prec ) = 0.83299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
2.3878 1.1101 1.1101 1.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2793.15740506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01054436
PAW double counting = 5776.06074816 -5714.64688475
entropy T*S EENTRO = 0.01789019
eigenvalues EBANDS = -578.63203570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42713021 eV
energy without entropy = -90.44502040 energy(sigma->0) = -90.43309361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4537573E-02 (-0.4680171E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0373835 magnetization
Broyden mixing:
rms(total) = 0.32078E-01 rms(broyden)= 0.32064E-01
rms(prec ) = 0.53558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
2.2944 2.2944 0.9216 1.1279 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2801.88117631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38381024
PAW double counting = 5814.44178966 -5753.04301180
entropy T*S EENTRO = 0.01723266
eigenvalues EBANDS = -570.26124968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42259264 eV
energy without entropy = -90.43982530 energy(sigma->0) = -90.42833686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4032140E-02 (-0.7534636E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0406205 magnetization
Broyden mixing:
rms(total) = 0.12394E-01 rms(broyden)= 0.12392E-01
rms(prec ) = 0.30628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.6648 1.9479 1.0058 1.2362 1.2282 1.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2802.56870222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31670888
PAW double counting = 5757.72816474 -5696.29441044
entropy T*S EENTRO = 0.01691417
eigenvalues EBANDS = -569.54531250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42662478 eV
energy without entropy = -90.44353895 energy(sigma->0) = -90.43226284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3458182E-02 (-0.6593280E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0446565 magnetization
Broyden mixing:
rms(total) = 0.13144E-01 rms(broyden)= 0.13134E-01
rms(prec ) = 0.22976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
2.6318 2.5689 0.9489 1.1223 1.1223 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2804.98347864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39234544
PAW double counting = 5759.47692953 -5698.03231866
entropy T*S EENTRO = 0.01652838
eigenvalues EBANDS = -567.22010160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43008296 eV
energy without entropy = -90.44661134 energy(sigma->0) = -90.43559242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2412311E-02 (-0.1598590E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0427669 magnetization
Broyden mixing:
rms(total) = 0.74242E-02 rms(broyden)= 0.74226E-02
rms(prec ) = 0.14469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
3.2510 2.5671 1.9584 0.9259 1.0877 1.0877 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2805.91329590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38826832
PAW double counting = 5744.30615893 -5682.86056737
entropy T*S EENTRO = 0.01646982
eigenvalues EBANDS = -566.28954166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43249527 eV
energy without entropy = -90.44896509 energy(sigma->0) = -90.43798521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3141868E-02 (-0.1424107E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0414071 magnetization
Broyden mixing:
rms(total) = 0.65497E-02 rms(broyden)= 0.65465E-02
rms(prec ) = 0.97861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.3682 2.4179 2.4179 1.1483 1.1483 1.0601 0.8861 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.32637751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42168193
PAW double counting = 5752.68841299 -5691.24290508
entropy T*S EENTRO = 0.01630133
eigenvalues EBANDS = -564.91276340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43563714 eV
energy without entropy = -90.45193848 energy(sigma->0) = -90.44107092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1690324E-02 (-0.3157569E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0404964 magnetization
Broyden mixing:
rms(total) = 0.52826E-02 rms(broyden)= 0.52817E-02
rms(prec ) = 0.75429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7293
4.9117 2.5365 2.4699 1.0656 1.0656 1.2009 1.0960 1.0960 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.83576765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43609354
PAW double counting = 5756.43267976 -5694.98952746
entropy T*S EENTRO = 0.01620654
eigenvalues EBANDS = -564.41702478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43732747 eV
energy without entropy = -90.45353400 energy(sigma->0) = -90.44272965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1380713E-02 (-0.9966013E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0426456 magnetization
Broyden mixing:
rms(total) = 0.36553E-02 rms(broyden)= 0.36496E-02
rms(prec ) = 0.51357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8502
5.9852 2.8980 2.5651 1.8058 1.0202 1.0202 1.1160 1.1160 0.9787 0.9787
0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.74960222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42112467
PAW double counting = 5750.47487182 -5689.02732169
entropy T*S EENTRO = 0.01619293
eigenvalues EBANDS = -564.49398627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43870818 eV
energy without entropy = -90.45490111 energy(sigma->0) = -90.44410582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8042959E-03 (-0.1344427E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0426573 magnetization
Broyden mixing:
rms(total) = 0.32393E-02 rms(broyden)= 0.32391E-02
rms(prec ) = 0.40544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
6.4836 3.0824 2.3241 2.3241 1.0274 1.0274 1.1365 1.1365 1.0104 1.0104
0.9950 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.79195185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41869704
PAW double counting = 5751.23267563 -5689.78568772
entropy T*S EENTRO = 0.01621086
eigenvalues EBANDS = -564.44946902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43951248 eV
energy without entropy = -90.45572333 energy(sigma->0) = -90.44491609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3132586E-03 (-0.9023956E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0425254 magnetization
Broyden mixing:
rms(total) = 0.15877E-02 rms(broyden)= 0.15869E-02
rms(prec ) = 0.20393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
6.9371 3.5363 2.4330 2.4330 1.7126 1.0600 1.0600 1.1318 1.1318 1.0002
1.0002 0.8806 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.74703199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41483638
PAW double counting = 5752.00218723 -5690.55456160
entropy T*S EENTRO = 0.01619681
eigenvalues EBANDS = -564.49146515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43982573 eV
energy without entropy = -90.45602254 energy(sigma->0) = -90.44522467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1712400E-03 (-0.7229024E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0418378 magnetization
Broyden mixing:
rms(total) = 0.85881E-03 rms(broyden)= 0.85728E-03
rms(prec ) = 0.10696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9272
7.2071 4.0108 2.6457 2.1940 1.7793 1.0441 1.0441 1.1126 1.1126 1.0984
1.0984 0.9846 0.8246 0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.80549703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41914657
PAW double counting = 5755.46915058 -5694.02259254
entropy T*S EENTRO = 0.01618681
eigenvalues EBANDS = -564.43640396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43999697 eV
energy without entropy = -90.45618379 energy(sigma->0) = -90.44539258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3069688E-04 (-0.5967937E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0418295 magnetization
Broyden mixing:
rms(total) = 0.92401E-03 rms(broyden)= 0.92390E-03
rms(prec ) = 0.11200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9332
7.4779 4.0647 2.6085 2.1707 2.1707 1.0822 1.0822 1.1478 1.1478 1.2234
1.2234 1.0076 0.9043 0.8437 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.80160615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41901031
PAW double counting = 5755.11083337 -5693.66437691
entropy T*S EENTRO = 0.01619760
eigenvalues EBANDS = -564.44009848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44002767 eV
energy without entropy = -90.45622527 energy(sigma->0) = -90.44542687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3785807E-04 (-0.6924595E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0418563 magnetization
Broyden mixing:
rms(total) = 0.64653E-03 rms(broyden)= 0.64645E-03
rms(prec ) = 0.81908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
7.5511 4.3156 2.7540 2.7540 2.0862 1.0742 1.0742 1.0837 1.0837 1.3152
1.1451 1.1451 0.9174 0.8704 0.8704 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.79491680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41897170
PAW double counting = 5753.89820099 -5692.45182169
entropy T*S EENTRO = 0.01620544
eigenvalues EBANDS = -564.44671775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44006553 eV
energy without entropy = -90.45627097 energy(sigma->0) = -90.44546734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9349088E-05 (-0.5230904E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0418563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.28486139
-Hartree energ DENC = -2807.78069402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41817589
PAW double counting = 5753.40914338 -5691.96253422
entropy T*S EENTRO = 0.01619736
eigenvalues EBANDS = -564.46037586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44007488 eV
energy without entropy = -90.45627224 energy(sigma->0) = -90.44547400
--------------------------------------------------------------------------------------------------------
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 -79.6948 2 -79.7526 3 -79.6711 4 -79.6217 5 -93.0907
6 -93.1114 7 -92.9740 8 -92.9079 9 -39.6304 10 -39.6235
11 -39.6616 12 -39.6452 13 -39.6469 14 -39.5933 15 -39.7919
16 -39.8575 17 -39.9693 18 -43.8683
E-fermi : -5.8081 XC(G=0): -2.6569 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2137 2.00000
2 -24.0263 2.00000
3 -23.6964 2.00000
4 -23.3614 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.037 -0.019 0.001 0.047 0.024 -0.001
-16.764 20.570 0.047 0.024 -0.001 -0.060 -0.031 0.002
-0.037 0.047 -10.245 0.016 -0.039 12.655 -0.021 0.052
-0.019 0.024 0.016 -10.256 0.066 -0.021 12.670 -0.088
0.001 -0.001 -0.039 0.066 -10.345 0.052 -0.088 12.789
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0.024 -0.031 -0.021 12.670 -0.088 0.028 -15.570 0.118
-0.001 0.002 0.052 -0.088 12.789 -0.070 0.118 -15.730
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.129 0.064 -0.003 0.052 0.026 -0.001
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0.129 0.120 2.265 -0.031 0.079 0.276 -0.021 0.053
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-0.001 -0.001 0.053 -0.090 0.413 0.015 -0.025 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 -6.20488 867.30733 -21.81962 -46.16529 -69.91103 -603.07637
Hartree 720.90546 1320.85465 766.01159 -48.94207 -36.42605 -426.10836
E(xc) -204.14979 -203.64868 -204.44495 0.05533 -0.07073 -0.37518
Local -1288.18097 -2746.92956 -1337.96918 101.59017 101.89875 1013.07505
n-local 17.05864 16.58971 16.19518 0.45544 -0.66150 -0.30246
augment 6.82577 6.77167 8.12972 -0.48932 0.31263 0.67228
Kinetic 743.24360 728.87760 763.50578 -6.39749 4.87325 16.13119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9691066 -2.6442254 -2.8584297 0.1067850 0.0153072 0.0161479
in kB -4.7570352 -4.2365180 -4.5797113 0.1710885 0.0245248 0.0258718
external PRESSURE = -4.5244215 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
-----------------------------------------------------------------------------------------------
-.269E+02 0.166E+03 0.560E+02 0.274E+02 -.181E+03 -.637E+02 -.517E+00 0.152E+02 0.781E+01 -.246E-03 -.680E-03 0.105E-03
-.538E+02 -.356E+02 0.142E+03 0.493E+02 0.303E+02 -.159E+03 0.444E+01 0.531E+01 0.170E+02 0.397E-03 -.568E-05 -.146E-02
0.135E+02 0.563E+02 -.133E+03 -.110E+01 -.584E+02 0.144E+03 -.124E+02 0.221E+01 -.106E+02 0.321E-04 -.217E-03 0.457E-03
0.103E+03 -.164E+03 0.249E+02 -.137E+03 0.174E+03 -.394E+02 0.339E+02 -.935E+01 0.144E+02 -.115E-02 0.873E-03 0.252E-03
0.107E+03 0.135E+03 0.147E+01 -.110E+03 -.137E+03 -.162E+01 0.296E+01 0.227E+01 0.527E-01 -.357E-03 -.327E-03 0.366E-03
-.156E+03 0.655E+02 0.156E+02 0.160E+03 -.667E+02 -.149E+02 -.364E+01 0.112E+01 -.739E+00 0.665E-04 0.850E-03 -.616E-03
0.837E+02 -.295E+02 -.143E+03 -.852E+02 0.309E+02 0.145E+03 0.157E+01 -.158E+01 -.269E+01 -.203E-03 0.904E-03 -.342E-03
-.203E+02 -.144E+03 0.394E+02 0.197E+02 0.148E+03 -.395E+02 0.500E+00 -.309E+01 0.736E-01 0.213E-03 -.800E-03 -.363E-03
0.851E+01 0.444E+02 -.232E+02 -.848E+01 -.472E+02 0.249E+02 -.195E-01 0.275E+01 -.164E+01 -.709E-04 -.152E-03 0.101E-03
0.441E+02 0.134E+02 0.277E+02 -.466E+02 -.132E+02 -.297E+02 0.248E+01 -.163E+00 0.196E+01 -.114E-03 -.470E-04 0.375E-04
-.324E+02 0.303E+02 0.309E+02 0.339E+02 -.322E+02 -.331E+02 -.150E+01 0.188E+01 0.215E+01 0.806E-04 -.792E-04 -.154E-03
-.418E+02 -.362E+00 -.308E+02 0.436E+02 0.103E+01 0.333E+02 -.184E+01 -.642E+00 -.247E+01 0.130E-03 0.322E-04 0.132E-03
0.482E+02 0.163E+01 -.186E+02 -.514E+02 -.203E+01 0.190E+02 0.317E+01 0.398E+00 -.389E+00 -.915E-04 0.499E-04 0.255E-04
-.104E+02 -.124E+02 -.462E+02 0.119E+02 0.130E+02 0.489E+02 -.147E+01 -.612E+00 -.274E+01 0.165E-04 0.840E-04 0.101E-03
0.290E+02 -.237E+02 0.233E+02 -.319E+02 0.245E+02 -.243E+02 0.288E+01 -.803E+00 0.977E+00 -.619E-04 0.443E-04 -.866E-04
-.276E+02 -.270E+02 0.247E+02 0.298E+02 0.284E+02 -.264E+02 -.217E+01 -.142E+01 0.179E+01 0.644E-04 0.513E-04 -.117E-03
-.175E+02 -.285E+02 -.249E+02 0.179E+02 0.294E+02 0.277E+02 -.405E+00 -.907E+00 -.280E+01 0.275E-04 0.968E-04 0.123E-03
-.709E+02 -.561E+02 0.958E+01 0.781E+02 0.594E+02 -.111E+02 -.730E+01 -.334E+01 0.152E+01 -.743E-03 -.168E-03 0.186E-03
-----------------------------------------------------------------------------------------------
-.206E+02 -.922E+01 -.237E+02 -.114E-12 0.639E-13 -.711E-14 0.207E+02 0.922E+01 0.237E+02 -.201E-02 0.509E-03 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64061 2.56162 4.77615 -0.069943 -0.014114 0.037139
5.56311 4.76939 3.51418 0.003267 0.005667 -0.024875
3.23698 3.74611 6.75529 -0.020396 0.153229 0.119621
2.68853 6.38675 6.26897 0.111215 0.065175 -0.036845
3.27328 2.51212 5.68310 0.016952 -0.106129 -0.104074
5.96944 3.36833 4.26612 0.061529 -0.002542 -0.010634
2.55014 5.13098 7.33168 0.045228 -0.092577 -0.033440
5.39008 6.40176 3.61195 -0.082449 0.039806 -0.019512
3.28338 1.23671 6.44155 0.007138 -0.046435 0.021670
2.10509 2.59277 4.76482 -0.035465 0.013305 -0.012693
6.65854 2.50474 3.27922 0.010915 -0.024464 -0.039886
6.83804 3.67985 5.43436 0.014974 0.024013 0.044571
1.09035 4.93998 7.50827 -0.046568 -0.003851 -0.016666
3.24415 5.42166 8.61344 0.028270 0.016004 0.036724
4.02693 6.78565 3.14794 0.012807 -0.014287 -0.007829
6.41723 7.07301 2.76972 0.039487 0.006676 0.009662
5.55241 6.85005 5.03587 0.001514 0.010482 0.007393
3.57257 6.76370 6.10796 -0.098474 -0.029958 0.029673
-----------------------------------------------------------------------------------
total drift: 0.015902 0.001493 -0.002584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4400748783 eV
energy without entropy= -90.4562722399 energy(sigma->0) = -90.44547400
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.980 0.005 4.219
2 1.234 2.976 0.005 4.214
3 1.235 2.977 0.005 4.217
4 1.246 2.943 0.010 4.199
5 0.671 0.960 0.311 1.943
6 0.671 0.961 0.311 1.943
7 0.675 0.962 0.300 1.936
8 0.687 0.979 0.205 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.215
User time (sec): 157.375
System time (sec): 0.840
Elapsed time (sec): 158.375
Maximum memory used (kb): 894860.
Average memory used (kb): N/A
Minor page faults: 173228
Major page faults: 0
Voluntary context switches: 3528