./iterations/neb0_image04_iter163_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 04:05:34
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 0.465 0.248 0.487- 6 1.64 5 1.64
2 0.537 0.497 0.412- 6 1.63 8 1.64
3 0.301 0.354 0.677- 5 1.64 7 1.65
4 0.299 0.592 0.570- 18 0.97 7 1.64
5 0.326 0.230 0.572- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.589 0.345 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.258 0.510 0.707- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.555 0.660 0.399- 16 1.49 17 1.49 15 1.50 2 1.64
9 0.338 0.106 0.652- 5 1.49
10 0.215 0.220 0.473- 5 1.49
11 0.648 0.290 0.318- 6 1.49
12 0.692 0.345 0.552- 6 1.50
13 0.112 0.519 0.735- 7 1.49
14 0.342 0.554 0.820- 7 1.49
15 0.426 0.733 0.416- 8 1.50
16 0.607 0.691 0.263- 8 1.49
17 0.649 0.711 0.503- 8 1.49
18 0.251 0.667 0.532- 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)
0.465170770 0.248128550 0.487175990
0.537456490 0.497243510 0.412160280
0.300840460 0.353561420 0.677289630
0.298826250 0.591735520 0.570497340
0.325784640 0.230453700 0.571927160
0.589134080 0.345255620 0.442744040
0.257604400 0.509595170 0.706503160
0.555252130 0.660185140 0.398741040
0.337757120 0.105910350 0.651968430
0.215490740 0.219911660 0.472549370
0.648388190 0.289775000 0.317949190
0.691832770 0.345212080 0.552013430
0.111787520 0.519097750 0.735061690
0.342255930 0.554312260 0.820044160
0.425840590 0.733401480 0.416292240
0.606675610 0.691237230 0.262565530
0.648900990 0.710722250 0.503102150
0.251087370 0.666779160 0.532473230
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)
0.46517077 0.24812855 0.48717599
0.53745649 0.49724351 0.41216028
0.30084046 0.35356142 0.67728963
0.29882625 0.59173552 0.57049734
0.32578464 0.23045370 0.57192716
0.58913408 0.34525562 0.44274404
0.25760440 0.50959517 0.70650316
0.55525213 0.66018514 0.39874104
0.33775712 0.10591035 0.65196843
0.21549074 0.21991166 0.47254937
0.64838819 0.28977500 0.31794919
0.69183277 0.34521208 0.55201343
0.11178752 0.51909775 0.73506169
0.34225593 0.55431226 0.82004416
0.42584059 0.73340148 0.41629224
0.60667561 0.69123723 0.26256553
0.64890099 0.71072225 0.50310215
0.25108737 0.66677916 0.53247323
position of ions in cartesian coordinates (Angst):
4.65170770 2.48128550 4.87175990
5.37456490 4.97243510 4.12160280
3.00840460 3.53561420 6.77289630
2.98826250 5.91735520 5.70497340
3.25784640 2.30453700 5.71927160
5.89134080 3.45255620 4.42744040
2.57604400 5.09595170 7.06503160
5.55252130 6.60185140 3.98741040
3.37757120 1.05910350 6.51968430
2.15490740 2.19911660 4.72549370
6.48388190 2.89775000 3.17949190
6.91832770 3.45212080 5.52013430
1.11787520 5.19097750 7.35061690
3.42255930 5.54312260 8.20044160
4.25840590 7.33401480 4.16292240
6.06675610 6.91237230 2.62565530
6.48900990 7.10722250 5.03102150
2.51087370 6.66779160 5.32473230
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3640614E+03 (-0.1435702E+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 = 961.66967639
-Hartree energ DENC = -2754.68874340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96784901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00152676
eigenvalues EBANDS = -275.61067915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.06139408 eV
energy without entropy = 364.06292084 energy(sigma->0) = 364.06190300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3632334E+03 (-0.3504139E+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 = 961.66967639
-Hartree energ DENC = -2754.68874340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96784901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00609970
eigenvalues EBANDS = -638.85174232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.82795737 eV
energy without entropy = 0.82185767 energy(sigma->0) = 0.82592414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9680785E+02 (-0.9649842E+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 = 961.66967639
-Hartree energ DENC = -2754.68874340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96784901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01992844
eigenvalues EBANDS = -735.67342148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97989306 eV
energy without entropy = -95.99982150 energy(sigma->0) = -95.98653587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4229612E+01 (-0.4219874E+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 = 961.66967639
-Hartree energ DENC = -2754.68874340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96784901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02517584
eigenvalues EBANDS = -739.90828092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20950510 eV
energy without entropy = -100.23468093 energy(sigma->0) = -100.21789704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7890098E-01 (-0.7887239E-01)
number of electron 50.0000068 magnetization
augmentation part 2.6863490 magnetization
Broyden mixing:
rms(total) = 0.22348E+01 rms(broyden)= 0.22338E+01
rms(prec ) = 0.27480E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2754.68874340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96784901
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02472290
eigenvalues EBANDS = -739.98672896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28840607 eV
energy without entropy = -100.31312897 energy(sigma->0) = -100.29664704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8696059E+01 (-0.3093630E+01)
number of electron 50.0000058 magnetization
augmentation part 2.1239780 magnetization
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11648E+01
rms(prec ) = 0.13022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
1.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2858.88563981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70211766
PAW double counting = 3117.59892140 -3056.03759778
entropy T*S EENTRO = 0.02781258
eigenvalues EBANDS = -632.30278832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59234669 eV
energy without entropy = -91.62015928 energy(sigma->0) = -91.60161755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8597380E+00 (-0.1794795E+00)
number of electron 50.0000056 magnetization
augmentation part 2.0377571 magnetization
Broyden mixing:
rms(total) = 0.48338E+00 rms(broyden)= 0.48331E+00
rms(prec ) = 0.59303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.1338 1.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2886.17850363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.81995894
PAW double counting = 4750.92728349 -4689.49343601
entropy T*S EENTRO = 0.02627801
eigenvalues EBANDS = -606.13901711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73260873 eV
energy without entropy = -90.75888674 energy(sigma->0) = -90.74136806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4070207E+00 (-0.5622258E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0592330 magnetization
Broyden mixing:
rms(total) = 0.16292E+00 rms(broyden)= 0.16290E+00
rms(prec ) = 0.22900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.1794 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2902.28450234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09878577
PAW double counting = 5492.65271675 -5431.23070820
entropy T*S EENTRO = 0.02669725
eigenvalues EBANDS = -590.89340485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32558803 eV
energy without entropy = -90.35228528 energy(sigma->0) = -90.33448712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9513798E-01 (-0.1340831E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0630454 magnetization
Broyden mixing:
rms(total) = 0.43716E-01 rms(broyden)= 0.43694E-01
rms(prec ) = 0.92072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
2.3700 1.1157 1.1157 1.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2918.60269530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10456248
PAW double counting = 5786.53653453 -5725.16792206
entropy T*S EENTRO = 0.02650228
eigenvalues EBANDS = -575.43225956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23045005 eV
energy without entropy = -90.25695233 energy(sigma->0) = -90.23928414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8961697E-02 (-0.4918584E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0518090 magnetization
Broyden mixing:
rms(total) = 0.34262E-01 rms(broyden)= 0.34246E-01
rms(prec ) = 0.60285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.2654 2.2654 0.9272 1.1387 1.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2927.74316756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48179064
PAW double counting = 5826.32699098 -5764.97333227
entropy T*S EENTRO = 0.02666713
eigenvalues EBANDS = -566.64526487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22148835 eV
energy without entropy = -90.24815549 energy(sigma->0) = -90.23037740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4506382E-02 (-0.8651128E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0561871 magnetization
Broyden mixing:
rms(total) = 0.12491E-01 rms(broyden)= 0.12481E-01
rms(prec ) = 0.34116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
2.4498 2.4498 1.1682 1.1682 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2929.15572061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42274360
PAW double counting = 5762.66501325 -5701.27046591
entropy T*S EENTRO = 0.02616608
eigenvalues EBANDS = -565.21855872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22599474 eV
energy without entropy = -90.25216081 energy(sigma->0) = -90.23471676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2799629E-02 (-0.5069601E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0585684 magnetization
Broyden mixing:
rms(total) = 0.14229E-01 rms(broyden)= 0.14224E-01
rms(prec ) = 0.26166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
2.7654 2.5440 1.1338 1.1338 0.9382 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2931.66501110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49022025
PAW double counting = 5760.35919368 -5698.95408935
entropy T*S EENTRO = 0.02647371
eigenvalues EBANDS = -562.79040913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22879436 eV
energy without entropy = -90.25526807 energy(sigma->0) = -90.23761893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2518197E-02 (-0.1881022E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0559536 magnetization
Broyden mixing:
rms(total) = 0.72633E-02 rms(broyden)= 0.72595E-02
rms(prec ) = 0.16018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
3.5761 2.3438 2.3438 1.0968 1.0968 0.9412 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2933.22478526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52613312
PAW double counting = 5760.72853577 -5699.32383701
entropy T*S EENTRO = 0.02655717
eigenvalues EBANDS = -561.26874393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23131256 eV
energy without entropy = -90.25786973 energy(sigma->0) = -90.24016495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4608441E-02 (-0.1443252E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0549195 magnetization
Broyden mixing:
rms(total) = 0.61499E-02 rms(broyden)= 0.61479E-02
rms(prec ) = 0.96383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7386
4.4990 2.4710 2.4710 1.1918 1.1918 1.0560 0.8825 0.9420 0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2934.85601702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55713136
PAW double counting = 5766.92397945 -5705.51547613
entropy T*S EENTRO = 0.02652827
eigenvalues EBANDS = -559.67689451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23592100 eV
energy without entropy = -90.26244927 energy(sigma->0) = -90.24476376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2377634E-02 (-0.3180091E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0548747 magnetization
Broyden mixing:
rms(total) = 0.34512E-02 rms(broyden)= 0.34506E-02
rms(prec ) = 0.56889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
5.4490 2.6263 2.4029 1.5321 1.0079 1.0079 1.0709 1.0709 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2935.18258285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55440283
PAW double counting = 5761.49284206 -5700.08576481
entropy T*S EENTRO = 0.02657655
eigenvalues EBANDS = -559.34860000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23829864 eV
energy without entropy = -90.26487519 energy(sigma->0) = -90.24715749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1480402E-02 (-0.4523985E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0559975 magnetization
Broyden mixing:
rms(total) = 0.30859E-02 rms(broyden)= 0.30828E-02
rms(prec ) = 0.44809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7921
5.8701 2.8166 2.2352 1.7781 1.0072 1.0072 1.1209 1.1209 0.9499 0.9035
0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2935.07616429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53946518
PAW double counting = 5756.62087590 -5695.21180761
entropy T*S EENTRO = 0.02651300
eigenvalues EBANDS = -559.44348880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23977904 eV
energy without entropy = -90.26629204 energy(sigma->0) = -90.24861670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.7675663E-03 (-0.1471177E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0561255 magnetization
Broyden mixing:
rms(total) = 0.16776E-02 rms(broyden)= 0.16768E-02
rms(prec ) = 0.24902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7877
6.1891 2.8854 2.1760 2.1760 1.0079 1.0079 1.1774 1.1774 1.0419 0.8745
0.8693 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2935.02716098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53449806
PAW double counting = 5757.32133522 -5695.91215168
entropy T*S EENTRO = 0.02650694
eigenvalues EBANDS = -559.48840176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24054660 eV
energy without entropy = -90.26705355 energy(sigma->0) = -90.24938225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4207194E-03 (-0.4984395E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0560237 magnetization
Broyden mixing:
rms(total) = 0.11294E-02 rms(broyden)= 0.11290E-02
rms(prec ) = 0.16410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
6.9114 3.6138 2.4692 2.3630 1.5210 1.0631 1.0631 0.9375 0.9375 0.9655
0.9655 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2935.05347551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53504484
PAW double counting = 5759.23916884 -5697.83027653
entropy T*S EENTRO = 0.02652607
eigenvalues EBANDS = -559.46278262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24096732 eV
energy without entropy = -90.26749339 energy(sigma->0) = -90.24980935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.2569787E-03 (-0.3692778E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0557420 magnetization
Broyden mixing:
rms(total) = 0.39845E-03 rms(broyden)= 0.39768E-03
rms(prec ) = 0.62939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
7.1653 3.9946 2.5492 2.3109 0.9640 0.9640 1.3596 1.2920 1.1229 1.1229
0.9189 0.9189 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2935.09918842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53739633
PAW double counting = 5761.26017789 -5699.85191747
entropy T*S EENTRO = 0.02652943
eigenvalues EBANDS = -559.41904964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24122430 eV
energy without entropy = -90.26775373 energy(sigma->0) = -90.25006745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8763877E-04 (-0.6727203E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0556950 magnetization
Broyden mixing:
rms(total) = 0.22918E-03 rms(broyden)= 0.22901E-03
rms(prec ) = 0.36916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
7.6271 4.5209 2.7769 2.3282 2.2385 1.5060 0.9643 0.9643 0.9786 0.9786
1.0594 1.0594 0.9906 0.9906 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2935.10031249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53750932
PAW double counting = 5761.06491272 -5699.65663385
entropy T*S EENTRO = 0.02652905
eigenvalues EBANDS = -559.41814427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24131194 eV
energy without entropy = -90.26784099 energy(sigma->0) = -90.25015496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.6408613E-04 (-0.1129141E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0556879 magnetization
Broyden mixing:
rms(total) = 0.28863E-03 rms(broyden)= 0.28852E-03
rms(prec ) = 0.37454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
7.7144 4.6761 2.7977 2.4071 2.2267 1.4544 0.9766 0.9766 0.9826 0.9826
1.0708 1.0708 0.9952 0.9952 0.8998 0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2935.09198779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53738523
PAW double counting = 5760.78098958 -5699.37259310
entropy T*S EENTRO = 0.02652906
eigenvalues EBANDS = -559.42652660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24137603 eV
energy without entropy = -90.26790509 energy(sigma->0) = -90.25021905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4127498E-05 (-0.9788240E-07)
number of electron 50.0000056 magnetization
augmentation part 2.0556879 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.66967639
-Hartree energ DENC = -2935.08953453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53729806
PAW double counting = 5760.76696383 -5699.35854109
entropy T*S EENTRO = 0.02652906
eigenvalues EBANDS = -559.42892307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24138016 eV
energy without entropy = -90.26790921 energy(sigma->0) = -90.25022318
--------------------------------------------------------------------------------------------------------
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 -79.6876 2 -79.6239 3 -79.5210 4 -79.5388 5 -93.0550
6 -93.0888 7 -92.8909 8 -92.6480 9 -39.6004 10 -39.6161
11 -39.5945 12 -39.6039 13 -39.5371 14 -39.3655 15 -39.5474
16 -39.5679 17 -39.6008 18 -43.9843
E-fermi : -5.6969 XC(G=0): -2.6471 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.9397 2.00000
3 -23.5783 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
13.680 -16.762 -0.039 -0.019 0.006 0.049 0.024 -0.008
-16.762 20.567 0.050 0.024 -0.008 -0.062 -0.031 0.010
-0.039 0.050 -10.255 0.019 -0.050 12.668 -0.026 0.066
-0.019 0.024 0.019 -10.250 0.060 -0.026 12.661 -0.080
0.006 -0.008 -0.050 0.060 -10.338 0.066 -0.080 12.779
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-0.008 0.010 0.066 -0.080 12.779 -0.089 0.107 -15.717
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.135 0.066 -0.022 0.054 0.027 -0.009
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0.135 0.126 2.286 -0.041 0.101 0.291 -0.027 0.068
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-0.022 -0.021 0.101 -0.120 2.458 0.068 -0.082 0.405
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-0.009 -0.004 0.068 -0.082 0.405 0.019 -0.023 0.075
------------------------ 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 105.54808 1090.66088 -234.54141 -31.64955 -147.93819 -639.97406
Hartree 861.69774 1490.84338 582.54395 -16.16291 -84.12448 -467.44574
E(xc) -204.42018 -203.49396 -204.55059 -0.08961 -0.23107 -0.35431
Local -1555.27683 -3126.88515 -939.70700 39.79376 220.76180 1097.79032
n-local 15.55279 15.53049 16.74900 -0.48664 -0.17151 0.47194
augment 7.94286 6.29201 7.92090 0.62458 0.61201 0.20739
Kinetic 758.94958 716.46792 761.54537 8.49605 10.55366 8.58357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4728894 -3.0513746 -2.5067200 0.5256787 -0.5377789 -0.7208854
in kB -3.9620073 -4.8888433 -4.0162100 0.8422305 -0.8616172 -1.1549863
external PRESSURE = -4.2890202 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
-----------------------------------------------------------------------------------------------
-.483E+02 0.177E+03 0.655E+02 0.509E+02 -.192E+03 -.733E+02 -.260E+01 0.160E+02 0.780E+01 0.460E-03 -.123E-02 -.325E-03
-.524E+02 -.512E+02 0.102E+03 0.383E+02 0.492E+02 -.105E+03 0.141E+02 0.193E+01 0.359E+01 0.717E-03 0.141E-03 0.210E-03
0.648E+02 0.810E+02 -.165E+03 -.608E+02 -.870E+02 0.180E+03 -.413E+01 0.577E+01 -.153E+02 -.726E-04 -.553E-03 0.444E-03
0.516E+02 -.132E+03 0.354E+02 -.226E+02 0.117E+03 -.469E+02 -.290E+02 0.156E+02 0.114E+02 0.450E-03 -.423E-04 0.232E-03
0.977E+02 0.149E+03 0.383E+00 -.100E+03 -.152E+03 -.677E+00 0.223E+01 0.288E+01 0.424E+00 0.319E-03 0.249E-03 0.314E-03
-.163E+03 0.637E+02 0.394E+02 0.166E+03 -.647E+02 -.399E+02 -.364E+01 0.106E+01 0.523E+00 0.101E-03 -.121E-02 0.216E-03
0.926E+02 -.691E+02 -.154E+03 -.936E+02 0.712E+02 0.156E+03 0.113E+01 -.233E+01 -.193E+01 0.236E-03 -.701E-03 -.945E-04
-.537E+02 -.145E+03 0.494E+02 0.548E+02 0.149E+03 -.500E+02 -.119E+01 -.394E+01 0.647E+00 0.993E-04 0.993E-03 -.267E-06
0.486E+01 0.444E+02 -.254E+02 -.459E+01 -.471E+02 0.271E+02 -.266E+00 0.267E+01 -.173E+01 -.108E-05 -.748E-04 0.220E-05
0.419E+02 0.192E+02 0.297E+02 -.443E+02 -.194E+02 -.318E+02 0.232E+01 0.233E+00 0.212E+01 -.272E-04 -.536E-04 -.116E-04
-.300E+02 0.220E+02 0.404E+02 0.312E+02 -.233E+02 -.430E+02 -.126E+01 0.117E+01 0.266E+01 0.531E-04 -.163E-03 0.280E-04
-.443E+02 0.742E+01 -.272E+02 0.463E+02 -.737E+01 0.294E+02 -.212E+01 0.258E-01 -.224E+01 0.521E-04 -.909E-04 -.245E-04
0.469E+02 -.880E+01 -.214E+02 -.500E+02 0.899E+01 0.220E+02 0.308E+01 -.185E+00 -.607E+00 -.747E-04 -.433E-04 0.376E-04
-.145E+02 -.199E+02 -.466E+02 0.163E+02 0.209E+02 0.491E+02 -.185E+01 -.950E+00 -.243E+01 0.307E-04 0.111E-04 0.283E-04
0.178E+02 -.367E+02 0.125E+02 -.202E+02 0.381E+02 -.123E+02 0.261E+01 -.150E+01 -.397E+00 0.668E-04 0.155E-03 0.289E-04
-.181E+02 -.200E+02 0.387E+02 0.192E+02 0.207E+02 -.416E+02 -.105E+01 -.658E+00 0.286E+01 0.155E-04 0.146E-03 0.203E-04
-.317E+02 -.263E+02 -.204E+02 0.338E+02 0.274E+02 0.226E+02 -.192E+01 -.107E+01 -.218E+01 -.789E-04 0.984E-04 -.510E-04
0.572E+02 -.841E+02 0.385E+02 -.612E+02 0.905E+02 -.419E+02 0.396E+01 -.652E+01 0.349E+01 0.430E-04 0.749E-04 0.333E-04
-----------------------------------------------------------------------------------------------
0.197E+02 -.302E+02 -.872E+01 -.135E-12 -.284E-13 -.213E-13 -.197E+02 0.302E+02 0.871E+01 0.239E-02 -.229E-02 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65171 2.48129 4.87176 0.044169 0.079316 -0.012878
5.37456 4.97244 4.12160 0.042974 -0.062413 0.000473
3.00840 3.53561 6.77290 -0.079926 -0.189278 -0.016408
2.98826 5.91736 5.70497 -0.041912 0.186432 -0.159199
3.25785 2.30454 5.71927 -0.036057 0.055159 0.130707
5.89134 3.45256 4.42744 0.216323 0.042527 -0.038577
2.57604 5.09595 7.06503 0.129476 -0.199528 0.030253
5.55252 6.60185 3.98741 -0.176790 0.191553 0.048650
3.37757 1.05910 6.51968 -0.006033 -0.035819 0.019473
2.15491 2.19912 4.72549 -0.076517 0.052485 0.015712
6.48388 2.89775 3.17949 -0.051808 -0.044328 -0.007491
6.91833 3.45212 5.52013 -0.118157 0.080926 -0.041606
1.11788 5.19098 7.35062 -0.021474 0.009395 0.024113
3.42256 5.54312 8.20044 -0.093564 0.025287 0.072306
4.25841 7.33401 4.16292 0.165436 -0.107593 -0.169541
6.06676 6.91237 2.62566 0.112601 -0.000657 -0.055591
6.48901 7.10722 5.03102 0.095397 -0.022425 0.004237
2.51087 6.66779 5.32473 -0.104138 -0.061041 0.155367
-----------------------------------------------------------------------------------
total drift: 0.030919 0.004017 -0.008069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2413801551 eV
energy without entropy= -90.2679092148 energy(sigma->0) = -90.25022318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.977 0.005 4.218
2 1.231 2.981 0.004 4.217
3 1.234 2.979 0.005 4.217
4 1.241 2.966 0.010 4.216
5 0.670 0.957 0.310 1.937
6 0.668 0.958 0.313 1.939
7 0.674 0.963 0.305 1.942
8 0.685 0.976 0.205 1.866
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
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): 160.341
User time (sec): 159.369
System time (sec): 0.972
Elapsed time (sec): 160.861
Maximum memory used (kb): 892008.
Average memory used (kb): N/A
Minor page faults: 136505
Major page faults: 0
Voluntary context switches: 4830