iterations/neb0_image03_iter18_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 2024.09.29 21:18:08
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 0.469 0.232 0.479- 5 1.66 6 1.66
2 0.549 0.475 0.379- 6 1.68 8 1.71
3 0.332 0.375 0.662- 5 1.62 7 1.65
4 0.308 0.638 0.592- 18 0.93 7 1.70
5 0.331 0.242 0.568- 9 1.51 10 1.51 3 1.62 1 1.66
6 0.600 0.325 0.434- 12 1.51 11 1.51 1 1.66 2 1.68
7 0.274 0.521 0.710- 13 1.49 14 1.49 3 1.65 4 1.70
8 0.513 0.642 0.389- 16 1.47 17 1.50 15 1.53 2 1.71
9 0.325 0.118 0.654- 5 1.51
10 0.214 0.244 0.472- 5 1.51
11 0.669 0.243 0.328- 6 1.51
12 0.691 0.336 0.555- 6 1.51
13 0.127 0.504 0.721- 7 1.49
14 0.343 0.547 0.840- 7 1.49
15 0.385 0.723 0.369- 8 1.53
16 0.586 0.697 0.274- 8 1.47
17 0.574 0.681 0.520- 8 1.50
18 0.320 0.730 0.584- 4 0.93
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)
0.469409970 0.231778960 0.478682070
0.548572140 0.475310910 0.379451640
0.331771310 0.374641870 0.661549140
0.308226010 0.637935270 0.591673180
0.330603750 0.241889460 0.568350770
0.599701190 0.325346700 0.434417210
0.274199360 0.520876070 0.710194490
0.513072340 0.641895330 0.388563910
0.325476870 0.117853870 0.654383510
0.213933720 0.244254960 0.472445570
0.669233880 0.242737310 0.328358180
0.691138960 0.336058190 0.554542040
0.126651400 0.504150930 0.721123640
0.342733940 0.546940260 0.840144610
0.384576760 0.722923910 0.368915040
0.586045450 0.697005800 0.273657990
0.574244800 0.680727790 0.520121690
0.320494290 0.730190370 0.584483290
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)
0.46940997 0.23177896 0.47868207
0.54857214 0.47531091 0.37945164
0.33177131 0.37464187 0.66154914
0.30822601 0.63793527 0.59167318
0.33060375 0.24188946 0.56835077
0.59970119 0.32534670 0.43441721
0.27419936 0.52087607 0.71019449
0.51307234 0.64189533 0.38856391
0.32547687 0.11785387 0.65438351
0.21393372 0.24425496 0.47244557
0.66923388 0.24273731 0.32835818
0.69113896 0.33605819 0.55454204
0.12665140 0.50415093 0.72112364
0.34273394 0.54694026 0.84014461
0.38457676 0.72292391 0.36891504
0.58604545 0.69700580 0.27365799
0.57424480 0.68072779 0.52012169
0.32049429 0.73019037 0.58448329
position of ions in cartesian coordinates (Angst):
4.69409970 2.31778960 4.78682070
5.48572140 4.75310910 3.79451640
3.31771310 3.74641870 6.61549140
3.08226010 6.37935270 5.91673180
3.30603750 2.41889460 5.68350770
5.99701190 3.25346700 4.34417210
2.74199360 5.20876070 7.10194490
5.13072340 6.41895330 3.88563910
3.25476870 1.17853870 6.54383510
2.13933720 2.44254960 4.72445570
6.69233880 2.42737310 3.28358180
6.91138960 3.36058190 5.54542040
1.26651400 5.04150930 7.21123640
3.42733940 5.46940260 8.40144610
3.84576760 7.22923910 3.68915040
5.86045450 6.97005800 2.73657990
5.74244800 6.80727790 5.20121690
3.20494290 7.30190370 5.84483290
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4060 (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) : 0.3626490E+03 (-0.1429428E+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 = 908.81576751
-Hartree energ DENC = -2709.27898724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.64188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01335142
eigenvalues EBANDS = -269.24114015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.64899022 eV
energy without entropy = 362.66234164 energy(sigma->0) = 362.65344070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3584427E+03 (-0.3455275E+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 = 908.81576751
-Hartree energ DENC = -2709.27898724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.64188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00871443
eigenvalues EBANDS = -627.70586785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.20632837 eV
energy without entropy = 4.19761394 energy(sigma->0) = 4.20342356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9899174E+02 (-0.9862363E+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 = 908.81576751
-Hartree energ DENC = -2709.27898724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.64188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02385134
eigenvalues EBANDS = -726.71274076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.78540763 eV
energy without entropy = -94.80925898 energy(sigma->0) = -94.79335808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4516058E+01 (-0.4506088E+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 = 908.81576751
-Hartree energ DENC = -2709.27898724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.64188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03405757
eigenvalues EBANDS = -731.23900528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.30146592 eV
energy without entropy = -99.33552349 energy(sigma->0) = -99.31281844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8794777E-01 (-0.8790235E-01)
number of electron 50.0000131 magnetization
augmentation part 2.6885506 magnetization
Broyden mixing:
rms(total) = 0.21728E+01 rms(broyden)= 0.21716E+01
rms(prec ) = 0.26924E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2709.27898724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.64188352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03382242
eigenvalues EBANDS = -731.32671790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.38941369 eV
energy without entropy = -99.42323612 energy(sigma->0) = -99.40068783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8584922E+01 (-0.3112655E+01)
number of electron 50.0000109 magnetization
augmentation part 2.1171139 magnetization
Broyden mixing:
rms(total) = 0.11320E+01 rms(broyden)= 0.11316E+01
rms(prec ) = 0.12666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
1.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2811.24405243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.32476024
PAW double counting = 3014.96612642 -2953.34895587
entropy T*S EENTRO = 0.02927449
eigenvalues EBANDS = -625.98256314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80449158 eV
energy without entropy = -90.83376607 energy(sigma->0) = -90.81424974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7848637E+00 (-0.1721894E+00)
number of electron 50.0000107 magnetization
augmentation part 2.0325670 magnetization
Broyden mixing:
rms(total) = 0.47762E+00 rms(broyden)= 0.47756E+00
rms(prec ) = 0.58782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
1.1470 1.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2835.06733867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.25326179
PAW double counting = 4476.46953861 -4414.94155320
entropy T*S EENTRO = 0.02428262
eigenvalues EBANDS = -603.20873769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01962784 eV
energy without entropy = -90.04391046 energy(sigma->0) = -90.02772205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3874347E+00 (-0.5748827E-01)
number of electron 50.0000109 magnetization
augmentation part 2.0547592 magnetization
Broyden mixing:
rms(total) = 0.16995E+00 rms(broyden)= 0.16994E+00
rms(prec ) = 0.23469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.1616 1.0979 1.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2849.67010588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45745299
PAW double counting = 5105.62086231 -5044.09465480
entropy T*S EENTRO = 0.02112958
eigenvalues EBANDS = -589.41779602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63219311 eV
energy without entropy = -89.65332269 energy(sigma->0) = -89.63923630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9459306E-01 (-0.1377182E-01)
number of electron 50.0000109 magnetization
augmentation part 2.0562385 magnetization
Broyden mixing:
rms(total) = 0.43950E-01 rms(broyden)= 0.43927E-01
rms(prec ) = 0.88924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
2.3764 1.0850 1.0850 1.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2865.94770208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49011450
PAW double counting = 5359.26808814 -5297.80330467
entropy T*S EENTRO = 0.01921970
eigenvalues EBANDS = -574.01493435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53760005 eV
energy without entropy = -89.55681975 energy(sigma->0) = -89.54400661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8456073E-02 (-0.4146167E-02)
number of electron 50.0000109 magnetization
augmentation part 2.0473987 magnetization
Broyden mixing:
rms(total) = 0.32012E-01 rms(broyden)= 0.31999E-01
rms(prec ) = 0.57388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
2.3058 2.3058 0.9544 1.1401 1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2874.25156758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84608635
PAW double counting = 5386.35958727 -5324.90911903
entropy T*S EENTRO = 0.01806738
eigenvalues EBANDS = -566.04311708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52914397 eV
energy without entropy = -89.54721136 energy(sigma->0) = -89.53516643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4796976E-02 (-0.1287841E-02)
number of electron 50.0000109 magnetization
augmentation part 2.0541340 magnetization
Broyden mixing:
rms(total) = 0.15563E-01 rms(broyden)= 0.15553E-01
rms(prec ) = 0.33453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.6184 2.3370 1.0066 1.0066 1.1180 1.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2875.87039788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78478658
PAW double counting = 5317.91444103 -5256.42315840
entropy T*S EENTRO = 0.01762427
eigenvalues EBANDS = -564.40815526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53394095 eV
energy without entropy = -89.55156522 energy(sigma->0) = -89.53981570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1141563E-02 (-0.3181272E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0529031 magnetization
Broyden mixing:
rms(total) = 0.12992E-01 rms(broyden)= 0.12991E-01
rms(prec ) = 0.24394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
2.9294 2.5870 0.9386 1.2163 1.2163 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2878.43829874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88309527
PAW double counting = 5330.55319629 -5269.06249378
entropy T*S EENTRO = 0.01740041
eigenvalues EBANDS = -561.93890068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53508251 eV
energy without entropy = -89.55248292 energy(sigma->0) = -89.54088265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.4512096E-02 (-0.5552862E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0496931 magnetization
Broyden mixing:
rms(total) = 0.10845E-01 rms(broyden)= 0.10837E-01
rms(prec ) = 0.16837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
3.2325 2.3732 2.3732 1.1334 1.1334 0.9488 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2880.30737393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91029958
PAW double counting = 5330.56342368 -5269.06674575
entropy T*S EENTRO = 0.01726851
eigenvalues EBANDS = -560.10738540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53959461 eV
energy without entropy = -89.55686312 energy(sigma->0) = -89.54535078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2010741E-02 (-0.1080756E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0500607 magnetization
Broyden mixing:
rms(total) = 0.71195E-02 rms(broyden)= 0.71190E-02
rms(prec ) = 0.10836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
3.9667 2.4418 2.4418 1.1484 1.1484 1.0023 0.8926 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.09240587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93213826
PAW double counting = 5335.67182893 -5274.17303288
entropy T*S EENTRO = 0.01720325
eigenvalues EBANDS = -559.34825575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54160535 eV
energy without entropy = -89.55880860 energy(sigma->0) = -89.54733977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2140367E-02 (-0.1041924E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0503877 magnetization
Broyden mixing:
rms(total) = 0.27983E-02 rms(broyden)= 0.27919E-02
rms(prec ) = 0.52979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
5.1631 2.7221 2.2124 1.4271 0.9484 1.0152 1.1138 1.1138 0.9941 0.9941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.43221654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93203673
PAW double counting = 5333.05688105 -5271.55870088
entropy T*S EENTRO = 0.01718852
eigenvalues EBANDS = -559.00985331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54374572 eV
energy without entropy = -89.56093424 energy(sigma->0) = -89.54947522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1483472E-02 (-0.1864254E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0510097 magnetization
Broyden mixing:
rms(total) = 0.26855E-02 rms(broyden)= 0.26847E-02
rms(prec ) = 0.41080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8032
5.6546 2.7514 2.4054 1.6740 1.0132 1.0132 1.1421 1.1421 1.1920 0.9234
0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.40825274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91903625
PAW double counting = 5329.33115663 -5267.83137146
entropy T*S EENTRO = 0.01719819
eigenvalues EBANDS = -559.02391477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54522919 eV
energy without entropy = -89.56242738 energy(sigma->0) = -89.55096192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9275109E-03 (-0.1032349E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0510893 magnetization
Broyden mixing:
rms(total) = 0.12420E-02 rms(broyden)= 0.12416E-02
rms(prec ) = 0.19804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8894
6.4275 2.9892 2.5658 1.8653 1.6604 1.0178 1.0178 1.1205 1.1205 0.9438
0.9719 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.49542985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91938848
PAW double counting = 5330.70469758 -5269.20568325
entropy T*S EENTRO = 0.01722251
eigenvalues EBANDS = -558.93727086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54615670 eV
energy without entropy = -89.56337920 energy(sigma->0) = -89.55189753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4448574E-03 (-0.1057072E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0506511 magnetization
Broyden mixing:
rms(total) = 0.14220E-02 rms(broyden)= 0.14208E-02
rms(prec ) = 0.18567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
7.0534 3.5928 2.6317 2.1566 1.0253 1.0253 1.3081 1.0724 1.0724 1.1072
1.1072 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.50842533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91933771
PAW double counting = 5332.49026038 -5270.99206333
entropy T*S EENTRO = 0.01724019
eigenvalues EBANDS = -558.92386988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54660156 eV
energy without entropy = -89.56384174 energy(sigma->0) = -89.55234829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1076216E-03 (-0.1210620E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0507687 magnetization
Broyden mixing:
rms(total) = 0.77541E-03 rms(broyden)= 0.77534E-03
rms(prec ) = 0.10265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9332
7.2630 3.7590 2.5489 2.1384 1.4596 1.4596 1.0373 1.0373 1.1338 1.1338
1.2650 0.9491 0.9491 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.48043574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91740895
PAW double counting = 5332.16692980 -5270.66843973
entropy T*S EENTRO = 0.01724295
eigenvalues EBANDS = -558.95033412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54670918 eV
energy without entropy = -89.56395213 energy(sigma->0) = -89.55245683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.9253505E-04 (-0.4232612E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0509168 magnetization
Broyden mixing:
rms(total) = 0.87162E-03 rms(broyden)= 0.87066E-03
rms(prec ) = 0.11165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.4942 4.2802 2.5993 2.5993 1.7895 1.0726 1.0726 1.0492 1.0492 1.2806
1.1339 1.1339 0.9349 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.47040888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91727036
PAW double counting = 5331.85354493 -5270.35501093
entropy T*S EENTRO = 0.01723971
eigenvalues EBANDS = -558.96035561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54680171 eV
energy without entropy = -89.56404142 energy(sigma->0) = -89.55254828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3932252E-04 (-0.6399007E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0508353 magnetization
Broyden mixing:
rms(total) = 0.44444E-03 rms(broyden)= 0.44438E-03
rms(prec ) = 0.55521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
7.7244 4.3767 2.7071 2.5081 2.0108 1.1361 1.1361 1.0064 1.0064 1.3076
1.0775 1.0775 0.9121 0.9121 1.0021 1.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.47074883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91745451
PAW double counting = 5332.02684715 -5270.52845154
entropy T*S EENTRO = 0.01724426
eigenvalues EBANDS = -558.96010530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54684104 eV
energy without entropy = -89.56408530 energy(sigma->0) = -89.55258912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9596080E-05 (-0.6524765E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0508353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.81576751
-Hartree energ DENC = -2881.47494086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91778041
PAW double counting = 5332.08404428 -5270.58568620
entropy T*S EENTRO = 0.01724718
eigenvalues EBANDS = -558.95621415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54685063 eV
energy without entropy = -89.56409781 energy(sigma->0) = -89.55259969
--------------------------------------------------------------------------------------------------------
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 -79.4683 2 -79.4252 3 -79.8936 4 -79.7826 5 -93.1521
6 -93.1698 7 -93.3966 8 -92.7772 9 -39.5974 10 -39.5230
11 -39.5328 12 -39.4919 13 -39.7622 14 -39.8327 15 -39.5904
16 -39.2499 17 -39.4280 18 -44.6996
E-fermi : -5.5782 XC(G=0): -2.6495 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3005 2.00000
2 -23.9421 2.00000
3 -23.5025 2.00000
4 -23.0256 2.00000
5 -14.2317 2.00000
6 -13.4176 2.00000
7 -12.7283 2.00000
8 -11.6628 2.00000
9 -10.4195 2.00000
10 -9.9412 2.00000
11 -9.3729 2.00000
12 -9.1929 2.00000
13 -8.7802 2.00000
14 -8.5633 2.00000
15 -8.3897 2.00000
16 -7.9997 2.00000
17 -7.6835 2.00000
18 -7.3637 2.00000
19 -7.1037 2.00000
20 -7.0529 2.00000
21 -6.8077 2.00000
22 -6.1676 2.00025
23 -6.1087 2.00114
24 -5.9694 2.01840
25 -5.7393 1.98276
26 -0.4322 -0.00000
27 0.0767 0.00000
28 0.3966 0.00000
29 0.5993 0.00000
30 0.6772 0.00000
31 1.2057 0.00000
32 1.2950 0.00000
33 1.4540 0.00000
34 1.5630 0.00000
35 1.7139 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3010 2.00000
2 -23.9426 2.00000
3 -23.5030 2.00000
4 -23.0261 2.00000
5 -14.2319 2.00000
6 -13.4180 2.00000
7 -12.7286 2.00000
8 -11.6633 2.00000
9 -10.4183 2.00000
10 -9.9418 2.00000
11 -9.3744 2.00000
12 -9.1941 2.00000
13 -8.7792 2.00000
14 -8.5637 2.00000
15 -8.3898 2.00000
16 -8.0004 2.00000
17 -7.6847 2.00000
18 -7.3645 2.00000
19 -7.1060 2.00000
20 -7.0540 2.00000
21 -6.8092 2.00000
22 -6.1668 2.00026
23 -6.1068 2.00119
24 -5.9705 2.01809
25 -5.7436 1.99314
26 -0.4207 -0.00000
27 0.2280 0.00000
28 0.3959 0.00000
29 0.6525 0.00000
30 0.6824 0.00000
31 0.8957 0.00000
32 1.2173 0.00000
33 1.4108 0.00000
34 1.5902 0.00000
35 1.6983 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3010 2.00000
2 -23.9427 2.00000
3 -23.5029 2.00000
4 -23.0261 2.00000
5 -14.2306 2.00000
6 -13.4186 2.00000
7 -12.7314 2.00000
8 -11.6626 2.00000
9 -10.4143 2.00000
10 -9.9410 2.00000
11 -9.3732 2.00000
12 -9.2014 2.00000
13 -8.7794 2.00000
14 -8.5646 2.00000
15 -8.3922 2.00000
16 -8.0019 2.00000
17 -7.6846 2.00000
18 -7.3621 2.00000
19 -7.1030 2.00000
20 -7.0472 2.00000
21 -6.8061 2.00000
22 -6.1709 2.00023
23 -6.1112 2.00107
24 -5.9730 2.01739
25 -5.7331 1.96629
26 -0.3847 -0.00000
27 0.0641 0.00000
28 0.3119 0.00000
29 0.5901 0.00000
30 0.7966 0.00000
31 0.9622 0.00000
32 1.1998 0.00000
33 1.4391 0.00000
34 1.5249 0.00000
35 1.6576 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3011 2.00000
2 -23.9426 2.00000
3 -23.5029 2.00000
4 -23.0261 2.00000
5 -14.2320 2.00000
6 -13.4178 2.00000
7 -12.7287 2.00000
8 -11.6634 2.00000
9 -10.4191 2.00000
10 -9.9418 2.00000
11 -9.3739 2.00000
12 -9.1927 2.00000
13 -8.7807 2.00000
14 -8.5646 2.00000
15 -8.3889 2.00000
16 -8.0005 2.00000
17 -7.6850 2.00000
18 -7.3647 2.00000
19 -7.1043 2.00000
20 -7.0537 2.00000
21 -6.8075 2.00000
22 -6.1700 2.00023
23 -6.1089 2.00114
24 -5.9690 2.01851
25 -5.7409 1.98680
26 -0.4293 -0.00000
27 0.2081 0.00000
28 0.3891 0.00000
29 0.5392 0.00000
30 0.7464 0.00000
31 1.0406 0.00000
32 1.2484 0.00000
33 1.4319 0.00000
34 1.4781 0.00000
35 1.6720 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3010 2.00000
2 -23.9427 2.00000
3 -23.5028 2.00000
4 -23.0261 2.00000
5 -14.2306 2.00000
6 -13.4187 2.00000
7 -12.7314 2.00000
8 -11.6627 2.00000
9 -10.4129 2.00000
10 -9.9412 2.00000
11 -9.3742 2.00000
12 -9.2023 2.00000
13 -8.7779 2.00000
14 -8.5646 2.00000
15 -8.3919 2.00000
16 -8.0021 2.00000
17 -7.6851 2.00000
18 -7.3619 2.00000
19 -7.1045 2.00000
20 -7.0474 2.00000
21 -6.8072 2.00000
22 -6.1693 2.00024
23 -6.1085 2.00115
24 -5.9733 2.01730
25 -5.7369 1.97667
26 -0.3830 -0.00000
27 0.1402 0.00000
28 0.4305 0.00000
29 0.5633 0.00000
30 0.8631 0.00000
31 0.9470 0.00000
32 1.1362 0.00000
33 1.2777 0.00000
34 1.4422 0.00000
35 1.5837 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3011 2.00000
2 -23.9425 2.00000
3 -23.5028 2.00000
4 -23.0262 2.00000
5 -14.2306 2.00000
6 -13.4185 2.00000
7 -12.7314 2.00000
8 -11.6628 2.00000
9 -10.4137 2.00000
10 -9.9413 2.00000
11 -9.3738 2.00000
12 -9.2009 2.00000
13 -8.7793 2.00000
14 -8.5654 2.00000
15 -8.3908 2.00000
16 -8.0022 2.00000
17 -7.6855 2.00000
18 -7.3622 2.00000
19 -7.1028 2.00000
20 -7.0472 2.00000
21 -6.8053 2.00000
22 -6.1727 2.00022
23 -6.1107 2.00109
24 -5.9720 2.01767
25 -5.7336 1.96779
26 -0.3799 -0.00000
27 0.0920 0.00000
28 0.3712 0.00000
29 0.6353 0.00000
30 0.8581 0.00000
31 0.9275 0.00000
32 1.1513 0.00000
33 1.2925 0.00000
34 1.4272 0.00000
35 1.6034 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3009 2.00000
2 -23.9426 2.00000
3 -23.5029 2.00000
4 -23.0261 2.00000
5 -14.2319 2.00000
6 -13.4179 2.00000
7 -12.7286 2.00000
8 -11.6635 2.00000
9 -10.4178 2.00000
10 -9.9421 2.00000
11 -9.3750 2.00000
12 -9.1936 2.00000
13 -8.7791 2.00000
14 -8.5642 2.00000
15 -8.3887 2.00000
16 -8.0007 2.00000
17 -7.6856 2.00000
18 -7.3645 2.00000
19 -7.1056 2.00000
20 -7.0538 2.00000
21 -6.8085 2.00000
22 -6.1683 2.00025
23 -6.1063 2.00121
24 -5.9694 2.01839
25 -5.7445 1.99533
26 -0.4179 -0.00000
27 0.2827 0.00000
28 0.4285 0.00000
29 0.6153 0.00000
30 0.8766 0.00000
31 0.9165 0.00000
32 1.1270 0.00000
33 1.2903 0.00000
34 1.5221 0.00000
35 1.6090 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3005 2.00000
2 -23.9421 2.00000
3 -23.5025 2.00000
4 -23.0258 2.00000
5 -14.2304 2.00000
6 -13.4184 2.00000
7 -12.7310 2.00000
8 -11.6625 2.00000
9 -10.4121 2.00000
10 -9.9411 2.00000
11 -9.3744 2.00000
12 -9.2015 2.00000
13 -8.7773 2.00000
14 -8.5649 2.00000
15 -8.3902 2.00000
16 -8.0020 2.00000
17 -7.6857 2.00000
18 -7.3613 2.00000
19 -7.1037 2.00000
20 -7.0467 2.00000
21 -6.8058 2.00000
22 -6.1706 2.00023
23 -6.1074 2.00118
24 -5.9719 2.01769
25 -5.7369 1.97670
26 -0.3761 -0.00000
27 0.1522 0.00000
28 0.4424 0.00000
29 0.5773 0.00000
30 0.9412 0.00000
31 1.0514 0.00000
32 1.2109 0.00000
33 1.3092 0.00000
34 1.3764 0.00000
35 1.5612 0.00000
--------------------------------------------------------------------------------------------------------
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
13.644 -16.715 -0.047 -0.022 0.006 0.060 0.028 -0.007
-16.715 20.507 0.060 0.028 -0.007 -0.076 -0.035 0.009
-0.047 0.060 -10.211 0.010 -0.035 12.607 -0.014 0.046
-0.022 0.028 0.010 -10.211 0.060 -0.014 12.607 -0.080
0.006 -0.007 -0.035 0.060 -10.298 0.046 -0.080 12.723
0.060 -0.076 12.607 -0.014 0.046 -15.484 0.019 -0.062
0.028 -0.035 -0.014 12.607 -0.080 0.019 -15.484 0.108
-0.007 0.009 0.046 -0.080 12.723 -0.062 0.108 -15.641
total augmentation occupancy for first ion, spin component: 1
2.981 0.557 0.160 0.074 -0.020 0.065 0.030 -0.008
0.557 0.136 0.155 0.072 -0.019 0.030 0.014 -0.003
0.160 0.155 2.254 -0.019 0.064 0.280 -0.014 0.048
0.074 0.072 -0.019 2.272 -0.113 -0.014 0.283 -0.083
-0.020 -0.019 0.064 -0.113 2.428 0.048 -0.083 0.400
0.065 0.030 0.280 -0.014 0.048 0.039 -0.004 0.014
0.030 0.014 -0.014 0.283 -0.083 -0.004 0.041 -0.023
-0.008 -0.003 0.048 -0.083 0.400 0.014 -0.023 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 -91.68053 1161.11529 -160.62110 -96.21290 -52.68660 -622.63948
Hartree 694.89623 1528.71046 657.85732 -61.69746 -33.70481 -448.43657
E(xc) -203.71040 -202.44452 -203.73644 -0.02685 -0.13792 -0.42715
Local -1195.84619 -3223.79396 -1092.92843 158.68335 84.44995 1058.09806
n-local 14.34907 13.63584 14.52298 -2.10335 0.18099 0.90420
augment 8.28910 5.74211 8.42503 0.22255 0.19023 0.45400
Kinetic 761.44616 700.49570 764.31139 4.06688 4.44164 10.70060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7235052 -9.0060142 -4.6361978 2.9322165 2.7334732 -1.3463418
in kB -7.5678930 -14.4292317 -7.4280111 4.6979308 4.3795088 -2.1570783
external PRESSURE = -9.8083786 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.184E+03 0.634E+02 0.376E+02 -.204E+03 -.724E+02 -.237E+01 0.197E+02 0.915E+01 0.293E-03 -.145E-02 -.431E-03
-.681E+02 -.417E+02 0.134E+03 0.672E+02 0.405E+02 -.146E+03 0.414E+00 0.114E+01 0.125E+02 0.177E-03 0.135E-03 -.102E-03
0.305E+02 0.505E+02 -.140E+03 -.191E+02 -.522E+02 0.151E+03 -.113E+02 0.232E+01 -.102E+02 0.232E-03 -.208E-03 0.213E-03
0.711E+02 -.122E+03 0.110E+02 -.716E+02 0.984E+02 -.301E+02 -.807E-01 0.200E+02 0.200E+02 0.679E-04 0.725E-03 -.814E-03
0.115E+03 0.136E+03 -.820E+01 -.117E+03 -.138E+03 0.749E+01 0.244E+01 0.116E+01 -.229E-01 0.417E-03 -.442E-03 -.319E-03
-.162E+03 0.554E+02 0.307E+02 0.166E+03 -.582E+02 -.292E+02 -.375E+01 0.310E+01 -.149E+01 -.341E-03 -.229E-03 -.977E-04
0.883E+02 -.539E+02 -.141E+03 -.912E+02 0.532E+02 0.146E+03 0.307E+01 0.153E+01 -.568E+01 0.209E-04 0.505E-03 -.217E-03
-.124E+02 -.123E+03 0.521E+02 0.173E+02 0.131E+03 -.528E+02 -.396E+01 -.815E+01 0.934E+00 0.146E-03 0.207E-04 -.717E-04
0.109E+02 0.410E+02 -.269E+02 -.110E+02 -.432E+02 0.285E+02 0.894E-01 0.250E+01 -.171E+01 -.804E-05 -.141E-03 -.137E-05
0.441E+02 0.143E+02 0.274E+02 -.462E+02 -.142E+02 -.291E+02 0.233E+01 -.284E-01 0.195E+01 -.627E-04 -.640E-04 -.402E-04
-.321E+02 0.264E+02 0.330E+02 0.332E+02 -.276E+02 -.349E+02 -.139E+01 0.173E+01 0.209E+01 0.434E-04 -.148E-03 -.593E-04
-.424E+02 0.434E+01 -.295E+02 0.440E+02 -.395E+01 0.316E+02 -.182E+01 -.154E+00 -.240E+01 0.855E-04 -.404E-04 0.576E-04
0.496E+02 -.160E+01 -.171E+02 -.527E+02 0.140E+01 0.174E+02 0.314E+01 0.390E+00 -.211E+00 -.136E-03 -.155E-04 0.379E-04
-.994E+01 -.130E+02 -.477E+02 0.113E+02 0.136E+02 0.503E+02 -.148E+01 -.494E+00 -.276E+01 0.456E-04 0.541E-04 0.116E-03
0.225E+02 -.300E+02 0.241E+02 -.248E+02 0.306E+02 -.244E+02 0.229E+01 -.164E+01 0.433E+00 0.399E-04 0.124E-03 0.314E-04
-.214E+02 -.257E+02 0.345E+02 0.235E+02 0.270E+02 -.374E+02 -.155E+01 -.122E+01 0.253E+01 0.365E-04 0.987E-04 -.193E-04
-.299E+02 -.272E+02 -.248E+02 0.311E+02 0.281E+02 0.272E+02 -.126E+01 -.717E+00 -.266E+01 -.297E-04 0.620E-04 -.304E-04
-.178E+01 -.106E+03 0.256E+01 0.321E+01 0.117E+03 -.321E+01 -.128E+01 -.936E+01 0.102E+01 -.354E-04 -.375E-03 0.130E-04
-----------------------------------------------------------------------------------------------
0.165E+02 -.318E+02 -.234E+02 -.382E-13 0.114E-12 0.506E-13 -.165E+02 0.318E+02 0.234E+02 0.993E-03 -.139E-02 -.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69410 2.31779 4.78682 -0.019138 0.347380 0.134212
5.48572 4.75311 3.79452 -0.511275 -0.049957 0.213046
3.31771 3.74642 6.61549 0.040896 0.654386 0.190497
3.08226 6.37935 5.91673 -0.561051 -3.467379 0.881027
3.30604 2.41889 5.68351 0.111777 -0.821416 -0.739221
5.99701 3.25347 4.34417 -0.470294 0.285756 -0.045360
2.74199 5.20876 7.10194 0.208251 0.825740 -0.727815
5.13072 6.41895 3.88564 0.966311 -0.366829 0.209873
3.25477 1.17854 6.54384 -0.001072 0.358163 -0.117504
2.13934 2.44255 4.72446 0.209097 0.048775 0.256251
6.69234 2.42737 3.28358 -0.233634 0.529121 0.108699
6.91139 3.36058 5.54542 -0.241340 0.237410 -0.299120
1.26651 5.04151 7.21124 0.009474 0.187723 0.065179
3.42734 5.46940 8.40145 -0.102171 0.192878 -0.108623
3.84577 7.22924 3.68915 0.043510 -1.007365 0.116411
5.86045 6.97006 2.73658 0.503370 0.079047 -0.284428
5.74245 6.80728 5.20122 -0.110477 0.193096 -0.220370
3.20494 7.30190 5.84483 0.157766 1.773471 0.367246
-----------------------------------------------------------------------------------
total drift: 0.015916 -0.008745 -0.018813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5468506314 eV
energy without entropy= -89.5640978140 energy(sigma->0) = -89.55259969
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.956 0.005 4.200
2 1.230 2.940 0.004 4.174
3 1.234 2.985 0.005 4.224
4 1.231 2.977 0.008 4.217
5 0.668 0.949 0.307 1.925
6 0.664 0.914 0.279 1.857
7 0.666 0.925 0.281 1.872
8 0.679 0.934 0.185 1.798
9 0.150 0.001 0.000 0.150
10 0.150 0.001 0.000 0.150
11 0.148 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.146 0.001 0.000 0.147
16 0.155 0.001 0.000 0.156
17 0.150 0.001 0.000 0.150
18 0.161 0.007 0.001 0.169
--------------------------------------------------
tot 9.12 15.59 1.07 25.79
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.930
User time (sec): 159.130
System time (sec): 0.800
Elapsed time (sec): 160.094
Maximum memory used (kb): 886432.
Average memory used (kb): N/A
Minor page faults: 129473
Major page faults: 0
Voluntary context switches: 3991