./iterations/neb0_image03_iter245_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 07:56:35
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 0.456 0.268 0.489- 6 1.64 5 1.64
2 0.535 0.495 0.368- 6 1.65 8 1.65
3 0.303 0.353 0.697- 5 1.63 7 1.65
4 0.309 0.620 0.632- 18 0.96 7 1.65
5 0.323 0.240 0.582- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.584 0.350 0.430- 11 1.50 12 1.50 1 1.64 2 1.65
7 0.255 0.505 0.738- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.565 0.657 0.362- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.341 0.109 0.649- 5 1.48
10 0.207 0.239 0.490- 5 1.49
11 0.644 0.269 0.319- 6 1.50
12 0.683 0.375 0.539- 6 1.50
13 0.106 0.506 0.742- 7 1.49
14 0.317 0.538 0.869- 7 1.48
15 0.435 0.724 0.330- 8 1.50
16 0.665 0.686 0.255- 8 1.49
17 0.620 0.708 0.491- 8 1.50
18 0.262 0.632 0.549- 4 0.96
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)
0.455679690 0.267650360 0.489245300
0.535250960 0.494686890 0.368044060
0.303356540 0.352817120 0.697403940
0.309134110 0.619550810 0.632427020
0.323336310 0.239506880 0.581568280
0.584066770 0.350158610 0.429810040
0.254849200 0.504591870 0.738383670
0.564958480 0.657186770 0.361529840
0.341174210 0.108758060 0.648620760
0.206627070 0.239464870 0.489564010
0.643721320 0.268926700 0.319352420
0.683277260 0.375468820 0.539283980
0.106128030 0.506262280 0.741643880
0.316824700 0.537578200 0.869044380
0.434732320 0.724177850 0.329682970
0.664878430 0.685874360 0.254602600
0.619756120 0.707525990 0.491393510
0.262334650 0.632331630 0.549456980
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)
0.45567969 0.26765036 0.48924530
0.53525096 0.49468689 0.36804406
0.30335654 0.35281712 0.69740394
0.30913411 0.61955081 0.63242702
0.32333631 0.23950688 0.58156828
0.58406677 0.35015861 0.42981004
0.25484920 0.50459187 0.73838367
0.56495848 0.65718677 0.36152984
0.34117421 0.10875806 0.64862076
0.20662707 0.23946487 0.48956401
0.64372132 0.26892670 0.31935242
0.68327726 0.37546882 0.53928398
0.10612803 0.50626228 0.74164388
0.31682470 0.53757820 0.86904438
0.43473232 0.72417785 0.32968297
0.66487843 0.68587436 0.25460260
0.61975612 0.70752599 0.49139351
0.26233465 0.63233163 0.54945698
position of ions in cartesian coordinates (Angst):
4.55679690 2.67650360 4.89245300
5.35250960 4.94686890 3.68044060
3.03356540 3.52817120 6.97403940
3.09134110 6.19550810 6.32427020
3.23336310 2.39506880 5.81568280
5.84066770 3.50158610 4.29810040
2.54849200 5.04591870 7.38383670
5.64958480 6.57186770 3.61529840
3.41174210 1.08758060 6.48620760
2.06627070 2.39464870 4.89564010
6.43721320 2.68926700 3.19352420
6.83277260 3.75468820 5.39283980
1.06128030 5.06262280 7.41643880
3.16824700 5.37578200 8.69044380
4.34732320 7.24177850 3.29682970
6.64878430 6.85874360 2.54602600
6.19756120 7.07525990 4.91393510
2.62334650 6.32331630 5.49456980
--------------------------------------------------------------------------------------------------------
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 1341
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) : 0.3633475E+03 (-0.1432532E+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 = 843.58444634
-Hartree energ DENC = -2637.98005412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78594476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01164372
eigenvalues EBANDS = -274.77933242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.34746626 eV
energy without entropy = 363.33582255 energy(sigma->0) = 363.34358502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3614789E+03 (-0.3505638E+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 = 843.58444634
-Hartree energ DENC = -2637.98005412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78594476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00389084
eigenvalues EBANDS = -636.25046150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.86858431 eV
energy without entropy = 1.86469347 energy(sigma->0) = 1.86728736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9782091E+02 (-0.9749239E+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 = 843.58444634
-Hartree energ DENC = -2637.98005412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78594476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02253984
eigenvalues EBANDS = -734.09001917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95232437 eV
energy without entropy = -95.97486420 energy(sigma->0) = -95.95983764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4356651E+01 (-0.4345223E+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 = 843.58444634
-Hartree energ DENC = -2637.98005412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78594476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02639644
eigenvalues EBANDS = -738.45052680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30897539 eV
energy without entropy = -100.33537183 energy(sigma->0) = -100.31777421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8462983E-01 (-0.8460109E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6781560 magnetization
Broyden mixing:
rms(total) = 0.22248E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2637.98005412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78594476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02610401
eigenvalues EBANDS = -738.53486420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39360522 eV
energy without entropy = -100.41970923 energy(sigma->0) = -100.40230656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8677626E+01 (-0.3139922E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1133221 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2741.65250655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57047905
PAW double counting = 3105.50149566 -3043.92294387
entropy T*S EENTRO = 0.02512765
eigenvalues EBANDS = -631.45722889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71597941 eV
energy without entropy = -91.74110707 energy(sigma->0) = -91.72435530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8378558E+00 (-0.1796881E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0276373 magnetization
Broyden mixing:
rms(total) = 0.48389E+00 rms(broyden)= 0.48382E+00
rms(prec ) = 0.59181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1332 1.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2768.02579916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66833248
PAW double counting = 4725.97987149 -4664.51083451
entropy T*S EENTRO = 0.02474742
eigenvalues EBANDS = -606.23403889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87812363 eV
energy without entropy = -90.90287105 energy(sigma->0) = -90.88637277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3916270E+00 (-0.5557302E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0492522 magnetization
Broyden mixing:
rms(total) = 0.16921E+00 rms(broyden)= 0.16920E+00
rms(prec ) = 0.23212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1925 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2783.39997957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92679378
PAW double counting = 5441.56111356 -5380.09824427
entropy T*S EENTRO = 0.02424177
eigenvalues EBANDS = -591.72001944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48649664 eV
energy without entropy = -90.51073841 energy(sigma->0) = -90.49457723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9195743E-01 (-0.1315415E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0529866 magnetization
Broyden mixing:
rms(total) = 0.43524E-01 rms(broyden)= 0.43503E-01
rms(prec ) = 0.88405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
2.3910 1.1074 1.1074 1.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2799.50397291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95870099
PAW double counting = 5743.78778413 -5682.37915326
entropy T*S EENTRO = 0.02373197
eigenvalues EBANDS = -576.50122767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39453922 eV
energy without entropy = -90.41827119 energy(sigma->0) = -90.40244987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6587128E-02 (-0.4792874E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0425688 magnetization
Broyden mixing:
rms(total) = 0.33556E-01 rms(broyden)= 0.33541E-01
rms(prec ) = 0.58253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.1923 2.1923 0.9305 1.1356 1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2808.01746521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32334347
PAW double counting = 5780.48802258 -5719.09450719
entropy T*S EENTRO = 0.02317309
eigenvalues EBANDS = -568.33011636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38795209 eV
energy without entropy = -90.41112518 energy(sigma->0) = -90.39567645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4889310E-02 (-0.1013094E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0475896 magnetization
Broyden mixing:
rms(total) = 0.12383E-01 rms(broyden)= 0.12373E-01
rms(prec ) = 0.33388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.6426 2.1600 1.0487 1.0487 1.1316 1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2808.91985170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25269097
PAW double counting = 5720.74212584 -5659.31046151
entropy T*S EENTRO = 0.02329415
eigenvalues EBANDS = -567.40023670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39284140 eV
energy without entropy = -90.41613555 energy(sigma->0) = -90.40060612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2532695E-02 (-0.4355941E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0478266 magnetization
Broyden mixing:
rms(total) = 0.11542E-01 rms(broyden)= 0.11540E-01
rms(prec ) = 0.23318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
2.7626 2.7626 1.2070 1.2070 0.9727 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2811.87124248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35659559
PAW double counting = 5730.43406869 -5668.99824716
entropy T*S EENTRO = 0.02308948
eigenvalues EBANDS = -564.55923575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39537409 eV
energy without entropy = -90.41846357 energy(sigma->0) = -90.40307059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.4416921E-02 (-0.2070782E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0474796 magnetization
Broyden mixing:
rms(total) = 0.85663E-02 rms(broyden)= 0.85633E-02
rms(prec ) = 0.14501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
3.4229 2.3194 2.3194 0.9394 1.1170 1.1170 1.0348 1.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2813.21874972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35083425
PAW double counting = 5711.61670031 -5650.17157029
entropy T*S EENTRO = 0.02273580
eigenvalues EBANDS = -563.21933890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39979101 eV
energy without entropy = -90.42252682 energy(sigma->0) = -90.40736961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2986859E-02 (-0.9612143E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0459702 magnetization
Broyden mixing:
rms(total) = 0.50283E-02 rms(broyden)= 0.50269E-02
rms(prec ) = 0.83219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7843
4.6329 2.6112 2.3586 1.1717 1.1717 1.1270 0.9190 1.0336 1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.47969205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39600123
PAW double counting = 5728.05889002 -5666.61551726
entropy T*S EENTRO = 0.02266637
eigenvalues EBANDS = -562.00472371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40277787 eV
energy without entropy = -90.42544425 energy(sigma->0) = -90.41033333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2226042E-02 (-0.4088965E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0458242 magnetization
Broyden mixing:
rms(total) = 0.24632E-02 rms(broyden)= 0.24617E-02
rms(prec ) = 0.44533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
5.7337 2.7300 2.1996 1.8325 1.0538 1.0538 1.1318 1.1318 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.79564464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39218107
PAW double counting = 5722.03203725 -5660.58866428
entropy T*S EENTRO = 0.02268631
eigenvalues EBANDS = -561.68719716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40500391 eV
energy without entropy = -90.42769022 energy(sigma->0) = -90.41256602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1320163E-02 (-0.1951956E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0466394 magnetization
Broyden mixing:
rms(total) = 0.17582E-02 rms(broyden)= 0.17573E-02
rms(prec ) = 0.29012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9337
6.0285 3.0564 2.6256 1.6556 1.6556 1.0691 1.0691 1.1382 1.1382 0.9171
0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.71556586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38066484
PAW double counting = 5719.73755186 -5658.29267690
entropy T*S EENTRO = 0.02267549
eigenvalues EBANDS = -561.75857104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40632408 eV
energy without entropy = -90.42899956 energy(sigma->0) = -90.41388257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.8239214E-03 (-0.1081896E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0465520 magnetization
Broyden mixing:
rms(total) = 0.91503E-03 rms(broyden)= 0.91461E-03
rms(prec ) = 0.13205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0040
6.6397 3.6123 2.5581 2.2982 1.7442 1.0634 1.0634 1.1315 1.1315 0.9888
0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.77381772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38135677
PAW double counting = 5722.59932132 -5661.15529591
entropy T*S EENTRO = 0.02263053
eigenvalues EBANDS = -561.70094052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40714800 eV
energy without entropy = -90.42977853 energy(sigma->0) = -90.41469151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2413681E-03 (-0.4688496E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0462798 magnetization
Broyden mixing:
rms(total) = 0.97861E-03 rms(broyden)= 0.97813E-03
rms(prec ) = 0.12662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
7.1239 3.8238 2.5780 2.2342 1.0792 1.0792 1.4231 1.1521 1.1521 0.9534
0.9644 1.0349 1.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.75019814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37944914
PAW double counting = 5722.67583293 -5661.23212356
entropy T*S EENTRO = 0.02261268
eigenvalues EBANDS = -561.72255994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40738937 eV
energy without entropy = -90.43000204 energy(sigma->0) = -90.41492693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3853410E-04 (-0.7031876E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0463317 magnetization
Broyden mixing:
rms(total) = 0.37029E-03 rms(broyden)= 0.37010E-03
rms(prec ) = 0.54211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9673
7.2259 3.9970 2.4429 2.4429 1.3436 1.3436 1.0778 1.0778 1.1446 1.1446
1.3065 0.9299 0.9299 1.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.73820361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37885190
PAW double counting = 5722.21139354 -5660.76743191
entropy T*S EENTRO = 0.02262490
eigenvalues EBANDS = -561.73426025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40742790 eV
energy without entropy = -90.43005280 energy(sigma->0) = -90.41496954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6036781E-04 (-0.1363340E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0464356 magnetization
Broyden mixing:
rms(total) = 0.36059E-03 rms(broyden)= 0.36018E-03
rms(prec ) = 0.47985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
7.6450 4.6628 2.8348 2.5132 2.0070 1.1072 1.1072 1.1576 1.1576 1.1323
1.1323 1.1119 1.0746 0.8833 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.72245190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37818512
PAW double counting = 5721.74155240 -5660.29743973
entropy T*S EENTRO = 0.02263642
eigenvalues EBANDS = -561.74956813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40748827 eV
energy without entropy = -90.43012469 energy(sigma->0) = -90.41503374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2646812E-04 (-0.3599134E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0464203 magnetization
Broyden mixing:
rms(total) = 0.27083E-03 rms(broyden)= 0.27080E-03
rms(prec ) = 0.34756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9626
7.7079 4.7339 2.8300 2.4295 2.1631 1.3955 1.0836 1.0836 1.1317 1.1317
1.0010 1.0010 0.8989 0.8989 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.72705021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37869983
PAW double counting = 5721.99928410 -5660.55525118
entropy T*S EENTRO = 0.02262997
eigenvalues EBANDS = -561.74542478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40751474 eV
energy without entropy = -90.43014471 energy(sigma->0) = -90.41505806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3033780E-05 (-0.8116115E-07)
number of electron 50.0000017 magnetization
augmentation part 2.0464203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.58444634
-Hartree energ DENC = -2814.72904570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37881425
PAW double counting = 5722.02349893 -5660.57948678
entropy T*S EENTRO = 0.02262589
eigenvalues EBANDS = -561.74352190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40751777 eV
energy without entropy = -90.43014366 energy(sigma->0) = -90.41505974
--------------------------------------------------------------------------------------------------------
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 -79.6886 2 -79.5952 3 -79.6450 4 -79.6582 5 -93.0702
6 -93.1159 7 -92.9722 8 -92.7215 9 -39.6464 10 -39.6262
11 -39.5874 12 -39.6014 13 -39.5657 14 -39.6315 15 -39.7020
16 -39.6439 17 -39.6013 18 -44.1242
E-fermi : -5.7683 XC(G=0): -2.6724 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2420 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
13.683 -16.765 -0.027 -0.016 0.001 0.034 0.020 -0.002
-16.765 20.572 0.034 0.021 -0.002 -0.043 -0.026 0.002
-0.027 0.034 -10.246 0.026 -0.049 12.655 -0.034 0.065
-0.016 0.021 0.026 -10.259 0.068 -0.034 12.674 -0.091
0.001 -0.002 -0.049 0.068 -10.334 0.065 -0.091 12.774
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0.020 -0.026 -0.034 12.674 -0.091 0.046 -15.575 0.122
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total augmentation occupancy for first ion, spin component: 1
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0.093 0.087 2.276 -0.051 0.099 0.281 -0.035 0.067
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-0.003 -0.001 0.067 -0.094 0.401 0.019 -0.026 0.074
------------------------ 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 -88.87401 867.57836 64.87800 55.01575 -124.49827 -594.07042
Hartree 681.85001 1332.09237 800.79334 23.05127 -63.83413 -443.94475
E(xc) -204.30619 -203.61299 -204.15809 0.09405 -0.17822 -0.20881
Local -1180.87711 -2761.54708 -1441.21600 -74.90489 179.73525 1034.36876
n-local 15.83046 15.98340 16.82612 -0.09625 -0.17730 0.40819
augment 7.88727 7.05033 6.94593 -0.09365 0.42960 -0.17106
Kinetic 757.71333 731.86647 745.40912 -3.13506 8.51897 3.71625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2431864 -3.0560863 -2.9885303 -0.0687814 -0.0040929 0.0981500
in kB -5.1961597 -4.8963921 -4.7881555 -0.1102001 -0.0065575 0.1572537
external PRESSURE = -4.9602358 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.150E+03 0.563E+02 0.347E+02 -.161E+03 -.630E+02 -.413E+00 0.111E+02 0.660E+01 0.181E-03 -.353E-03 0.763E-04
-.165E+02 -.419E+02 0.126E+03 0.117E+01 0.383E+02 -.137E+03 0.154E+02 0.349E+01 0.110E+02 0.504E-03 0.246E-03 0.341E-03
0.459E+02 0.804E+02 -.151E+03 -.403E+02 -.872E+02 0.167E+03 -.558E+01 0.684E+01 -.153E+02 -.266E-03 -.284E-03 0.571E-03
-.315E+01 -.178E+03 -.207E+02 0.338E+02 0.195E+03 0.360E+02 -.304E+02 -.174E+02 -.149E+02 0.354E-04 0.662E-03 0.265E-03
0.933E+02 0.146E+03 0.485E+01 -.958E+02 -.148E+03 -.526E+01 0.260E+01 0.260E+01 0.251E+00 -.381E-03 0.209E-03 0.755E-03
-.154E+03 0.663E+02 0.296E+02 0.158E+03 -.670E+02 -.296E+02 -.390E+01 0.744E+00 -.771E-01 0.610E-03 -.663E-03 0.213E-03
0.934E+02 -.471E+02 -.137E+03 -.957E+02 0.488E+02 0.138E+03 0.225E+01 -.164E+01 -.192E+01 0.503E-05 -.490E-03 0.439E-05
-.481E+02 -.141E+03 0.436E+02 0.492E+02 0.144E+03 -.435E+02 -.115E+01 -.319E+01 0.460E-01 0.124E-03 0.977E-03 0.117E-04
0.283E+01 0.458E+02 -.208E+02 -.243E+01 -.488E+02 0.223E+02 -.396E+00 0.286E+01 -.147E+01 -.744E-04 -.873E-04 0.437E-04
0.437E+02 0.162E+02 0.277E+02 -.462E+02 -.162E+02 -.297E+02 0.247E+01 0.148E-01 0.197E+01 -.926E-04 -.278E-04 0.248E-04
-.293E+02 0.286E+02 0.346E+02 0.305E+02 -.303E+02 -.368E+02 -.125E+01 0.170E+01 0.233E+01 0.751E-04 -.903E-04 0.246E-04
-.436E+02 0.140E+01 -.274E+02 0.456E+02 -.932E+00 0.296E+02 -.204E+01 -.520E+00 -.226E+01 0.726E-04 -.377E-04 0.542E-05
0.493E+02 -.576E+01 -.142E+02 -.525E+02 0.578E+01 0.143E+02 0.315E+01 -.394E-01 -.787E-01 -.478E-04 -.530E-05 0.321E-04
-.798E+01 -.140E+02 -.468E+02 0.932E+01 0.147E+02 0.497E+02 -.135E+01 -.720E+00 -.285E+01 -.326E-04 0.250E-04 0.351E-04
0.243E+02 -.297E+02 0.190E+02 -.268E+02 0.311E+02 -.197E+02 0.265E+01 -.137E+01 0.664E+00 -.484E-05 0.119E-03 0.238E-04
-.287E+02 -.188E+02 0.299E+02 0.307E+02 0.194E+02 -.321E+02 -.208E+01 -.601E+00 0.222E+01 0.350E-05 0.953E-04 -.811E-05
-.240E+02 -.271E+02 -.241E+02 0.251E+02 0.281E+02 0.267E+02 -.111E+01 -.104E+01 -.269E+01 -.346E-04 0.820E-04 -.227E-04
0.544E+02 -.328E+02 0.792E+02 -.586E+02 0.342E+02 -.870E+02 0.401E+01 -.135E+01 0.747E+01 -.447E-04 0.834E-04 -.325E-05
-----------------------------------------------------------------------------------------------
0.171E+02 -.149E+01 0.907E+01 0.711E-14 0.568E-13 0.995E-13 -.171E+02 0.148E+01 -.907E+01 0.631E-03 0.460E-03 0.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55680 2.67650 4.89245 0.167573 0.058439 -0.041433
5.35251 4.94687 3.68044 0.083736 -0.103289 0.045957
3.03357 3.52817 6.97404 0.030222 0.092287 0.104464
3.09134 6.19551 6.32427 0.302535 -0.047748 0.386447
3.23336 2.39507 5.81568 0.072693 -0.067067 -0.164872
5.84067 3.50159 4.29810 0.025673 0.087648 -0.040854
2.54849 5.04592 7.38384 -0.020263 0.048781 -0.034939
5.64958 6.57187 3.61530 -0.092732 -0.025434 0.095452
3.41174 1.08758 6.48621 0.003701 -0.075797 0.052212
2.06627 2.39465 4.89564 -0.110513 -0.002931 -0.018088
6.43721 2.68927 3.19352 -0.090968 0.063271 0.124370
6.83277 3.75469 5.39284 -0.089204 -0.047358 -0.063430
1.06128 5.06262 7.41644 -0.068990 -0.017771 0.038282
3.16825 5.37578 8.69044 -0.007657 0.005469 -0.030435
4.34732 7.24178 3.29683 0.129024 -0.006950 0.033881
6.64878 6.85874 2.54603 -0.026167 0.010159 -0.063553
6.19756 7.07526 4.91394 -0.065625 -0.033023 -0.049403
2.62335 6.32332 5.49457 -0.243039 0.061315 -0.374058
-----------------------------------------------------------------------------------
total drift: 0.001618 -0.011920 0.002709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4075177714 eV
energy without entropy= -90.4301436629 energy(sigma->0) = -90.41505974
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.220
2 1.234 2.969 0.005 4.209
3 1.236 2.979 0.005 4.219
4 1.244 2.952 0.011 4.207
5 0.671 0.963 0.315 1.949
6 0.667 0.951 0.306 1.924
7 0.675 0.962 0.300 1.936
8 0.687 0.973 0.200 1.860
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
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 0.152
17 0.150 0.001 0.000 0.150
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 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): 159.606
User time (sec): 158.350
System time (sec): 1.256
Elapsed time (sec): 159.837
Maximum memory used (kb): 885480.
Average memory used (kb): N/A
Minor page faults: 182423
Major page faults: 0
Voluntary context switches: 3953