iterations/neb0_image09_iter177_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 04:44:40
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 0.472 0.217 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.64
3 0.323 0.349 0.678- 7 1.65 5 1.65
4 0.375 0.579 0.543- 8 1.64 7 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.355 0.568 0.799- 7 1.49
15 0.319 0.904 0.425- 18 0.75
16 0.474 0.677 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.289 0.856 0.474- 15 0.75
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)
0.472076850 0.216643210 0.493957400
0.567889450 0.452417540 0.400768420
0.323234630 0.349195160 0.678161330
0.374504970 0.578509310 0.542591950
0.333621820 0.215638930 0.582518590
0.605579090 0.298399050 0.444541270
0.299005250 0.511904380 0.673190000
0.510288140 0.597695550 0.451890620
0.335794450 0.096962500 0.671536850
0.218274590 0.212912480 0.488150110
0.659492370 0.229134480 0.324964300
0.704565690 0.302205620 0.556102970
0.153966860 0.540696240 0.659039710
0.355381640 0.568245840 0.798521590
0.319147240 0.904150350 0.425395540
0.474057740 0.676550620 0.331885170
0.614674870 0.665371880 0.533738920
0.288530460 0.855884770 0.474102980
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)
0.47207685 0.21664321 0.49395740
0.56788945 0.45241754 0.40076842
0.32323463 0.34919516 0.67816133
0.37450497 0.57850931 0.54259195
0.33362182 0.21563893 0.58251859
0.60557909 0.29839905 0.44454127
0.29900525 0.51190438 0.67319000
0.51028814 0.59769555 0.45189062
0.33579445 0.09696250 0.67153685
0.21827459 0.21291248 0.48815011
0.65949237 0.22913448 0.32496430
0.70456569 0.30220562 0.55610297
0.15396686 0.54069624 0.65903971
0.35538164 0.56824584 0.79852159
0.31914724 0.90415035 0.42539554
0.47405774 0.67655062 0.33188517
0.61467487 0.66537188 0.53373892
0.28853046 0.85588477 0.47410298
position of ions in cartesian coordinates (Angst):
4.72076850 2.16643210 4.93957400
5.67889450 4.52417540 4.00768420
3.23234630 3.49195160 6.78161330
3.74504970 5.78509310 5.42591950
3.33621820 2.15638930 5.82518590
6.05579090 2.98399050 4.44541270
2.99005250 5.11904380 6.73190000
5.10288140 5.97695550 4.51890620
3.35794450 0.96962500 6.71536850
2.18274590 2.12912480 4.88150110
6.59492370 2.29134480 3.24964300
7.04565690 3.02205620 5.56102970
1.53966860 5.40696240 6.59039710
3.55381640 5.68245840 7.98521590
3.19147240 9.04150350 4.25395540
4.74057740 6.76550620 3.31885170
6.14674870 6.65371880 5.33738920
2.88530460 8.55884770 4.74102980
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740072E+03 (-0.1428054E+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 = 1067.10605991
-Hartree energ DENC = -2858.78987858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04640230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01916810
eigenvalues EBANDS = -267.09937368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.00719603 eV
energy without entropy = 373.98802793 energy(sigma->0) = 374.00080667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707865E+03 (-0.3580403E+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 = 1067.10605991
-Hartree energ DENC = -2858.78987858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04640230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146353
eigenvalues EBANDS = -637.86819781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22066733 eV
energy without entropy = 3.21920380 energy(sigma->0) = 3.22017949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9994084E+02 (-0.9960941E+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 = 1067.10605991
-Hartree energ DENC = -2858.78987858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04640230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454917
eigenvalues EBANDS = -737.82212319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72017240 eV
energy without entropy = -96.73472158 energy(sigma->0) = -96.72502213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533843E+01 (-0.4523330E+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 = 1067.10605991
-Hartree energ DENC = -2858.78987858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04640230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830496
eigenvalues EBANDS = -742.35972206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25401548 eV
energy without entropy = -101.27232045 energy(sigma->0) = -101.26011714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8893619E-01 (-0.8889598E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6995104 magnetization
Broyden mixing:
rms(total) = 0.22679E+01 rms(broyden)= 0.22670E+01
rms(prec ) = 0.27716E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -2858.78987858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04640230
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01793612
eigenvalues EBANDS = -742.44828941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34295168 eV
energy without entropy = -101.36088779 energy(sigma->0) = -101.34893038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8663080E+01 (-0.3094939E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1303447 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
1.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -2960.73606899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88661391
PAW double counting = 3153.32615889 -3091.71660533
entropy T*S EENTRO = 0.01767895
eigenvalues EBANDS = -637.19885989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67987137 eV
energy without entropy = -92.69755032 energy(sigma->0) = -92.68576435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8700330E+00 (-0.1714834E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0449910 magnetization
Broyden mixing:
rms(total) = 0.47952E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1118 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -2986.98109969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06327350
PAW double counting = 4864.58969935 -4803.10334227
entropy T*S EENTRO = 0.01546764
eigenvalues EBANDS = -612.13504802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80983838 eV
energy without entropy = -91.82530602 energy(sigma->0) = -91.81499426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763959E+00 (-0.5466748E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0637309 magnetization
Broyden mixing:
rms(total) = 0.16261E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1933 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3002.65111837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37220439
PAW double counting = 5634.18220009 -5572.70801812
entropy T*S EENTRO = 0.01411272
eigenvalues EBANDS = -597.38403428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43344246 eV
energy without entropy = -91.44755518 energy(sigma->0) = -91.43814670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8144007E-01 (-0.1308298E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0658608 magnetization
Broyden mixing:
rms(total) = 0.42397E-01 rms(broyden)= 0.42376E-01
rms(prec ) = 0.85282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
2.4312 1.0956 1.0956 1.6785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3018.38066410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37523317
PAW double counting = 5933.40120021 -5871.98016553
entropy T*S EENTRO = 0.01407336
eigenvalues EBANDS = -582.52289061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35200239 eV
energy without entropy = -91.36607575 energy(sigma->0) = -91.35669351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8395106E-02 (-0.4383628E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0553903 magnetization
Broyden mixing:
rms(total) = 0.29833E-01 rms(broyden)= 0.29821E-01
rms(prec ) = 0.52888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
2.4744 2.4744 0.9460 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3028.17026591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75962493
PAW double counting = 5945.23286131 -5883.82675191
entropy T*S EENTRO = 0.01443254
eigenvalues EBANDS = -573.09471935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34360729 eV
energy without entropy = -91.35803982 energy(sigma->0) = -91.34841813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4356595E-02 (-0.1166057E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0620555 magnetization
Broyden mixing:
rms(total) = 0.13288E-01 rms(broyden)= 0.13280E-01
rms(prec ) = 0.29258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
2.7928 1.9404 1.9404 0.9500 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3029.49130416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67464286
PAW double counting = 5867.17758903 -5805.72647402
entropy T*S EENTRO = 0.01438292
eigenvalues EBANDS = -571.73801162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34796388 eV
energy without entropy = -91.36234680 energy(sigma->0) = -91.35275819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3245843E-02 (-0.2896516E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0628402 magnetization
Broyden mixing:
rms(total) = 0.11112E-01 rms(broyden)= 0.11111E-01
rms(prec ) = 0.19298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7513
3.4712 2.5229 2.0064 1.1455 1.1455 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3032.45020751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76969945
PAW double counting = 5882.70310163 -5821.24747076
entropy T*S EENTRO = 0.01433722
eigenvalues EBANDS = -568.88188086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35120972 eV
energy without entropy = -91.36554694 energy(sigma->0) = -91.35598880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3479935E-02 (-0.1250739E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0607337 magnetization
Broyden mixing:
rms(total) = 0.42468E-02 rms(broyden)= 0.42443E-02
rms(prec ) = 0.89435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
4.2768 2.5403 2.1572 0.9414 1.2361 1.1146 1.1696 1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3033.99057480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78316559
PAW double counting = 5882.64518918 -5821.19006346
entropy T*S EENTRO = 0.01439224
eigenvalues EBANDS = -567.35800952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35468966 eV
energy without entropy = -91.36908189 energy(sigma->0) = -91.35948707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3093621E-02 (-0.6194519E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0598811 magnetization
Broyden mixing:
rms(total) = 0.36577E-02 rms(broyden)= 0.36552E-02
rms(prec ) = 0.59680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
5.3660 2.6680 2.2681 1.4401 0.9257 1.1153 1.1153 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.65822146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79207953
PAW double counting = 5888.89242835 -5827.43883356
entropy T*S EENTRO = 0.01443237
eigenvalues EBANDS = -566.70087960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35778328 eV
energy without entropy = -91.37221565 energy(sigma->0) = -91.36259407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1631204E-02 (-0.1546219E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0596015 magnetization
Broyden mixing:
rms(total) = 0.32700E-02 rms(broyden)= 0.32696E-02
rms(prec ) = 0.46955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
6.3398 2.8757 2.3581 1.9892 1.1719 1.1719 0.9460 0.9460 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.84496358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79466874
PAW double counting = 5889.93828361 -5828.48582630
entropy T*S EENTRO = 0.01441242
eigenvalues EBANDS = -566.51720048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35941448 eV
energy without entropy = -91.37382690 energy(sigma->0) = -91.36421862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1414592E-02 (-0.3155820E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0607786 magnetization
Broyden mixing:
rms(total) = 0.17504E-02 rms(broyden)= 0.17481E-02
rms(prec ) = 0.25040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0373
6.8977 3.2667 2.5700 1.9834 1.3156 1.1596 1.1596 0.9462 0.9462 1.0825
1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.72125451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78121638
PAW double counting = 5883.95979322 -5822.50480565
entropy T*S EENTRO = 0.01439269
eigenvalues EBANDS = -566.63138231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36082908 eV
energy without entropy = -91.37522176 energy(sigma->0) = -91.36562664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4211112E-03 (-0.7654300E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0607671 magnetization
Broyden mixing:
rms(total) = 0.12506E-02 rms(broyden)= 0.12500E-02
rms(prec ) = 0.16328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0268
7.0394 3.5357 2.6641 2.2609 1.7153 1.0888 1.0888 1.1067 1.1067 0.9172
0.9172 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.73745764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78192495
PAW double counting = 5884.85477723 -5823.40027606
entropy T*S EENTRO = 0.01441190
eigenvalues EBANDS = -566.61584167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36125019 eV
energy without entropy = -91.37566208 energy(sigma->0) = -91.36605415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2218865E-03 (-0.3517840E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0606394 magnetization
Broyden mixing:
rms(total) = 0.10191E-02 rms(broyden)= 0.10189E-02
rms(prec ) = 0.12545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0350
7.2515 4.1581 2.7265 2.3822 1.8300 1.1655 1.1655 1.0830 1.0830 0.9210
0.8861 0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.70583614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78054870
PAW double counting = 5884.37711681 -5822.92264725
entropy T*S EENTRO = 0.01441304
eigenvalues EBANDS = -566.64627834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36147207 eV
energy without entropy = -91.37588512 energy(sigma->0) = -91.36627642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5003871E-04 (-0.8255351E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0604638 magnetization
Broyden mixing:
rms(total) = 0.48625E-03 rms(broyden)= 0.48607E-03
rms(prec ) = 0.63498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0373
7.5781 4.3554 2.7851 2.3449 1.8920 0.9731 0.9731 0.9926 1.1380 1.1380
1.1681 1.1681 1.0082 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.71576377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78138335
PAW double counting = 5885.24274907 -5823.78863067
entropy T*S EENTRO = 0.01441101
eigenvalues EBANDS = -566.63688221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36152211 eV
energy without entropy = -91.37593313 energy(sigma->0) = -91.36632578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.3216690E-04 (-0.1021673E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0605098 magnetization
Broyden mixing:
rms(total) = 0.26843E-03 rms(broyden)= 0.26786E-03
rms(prec ) = 0.36080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
7.7950 4.5855 2.6317 2.6317 1.8684 1.5644 0.9854 0.9854 1.1381 1.1381
1.1264 1.1264 0.9254 0.9254 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.70978002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78125547
PAW double counting = 5885.33230521 -5823.87813557
entropy T*S EENTRO = 0.01440467
eigenvalues EBANDS = -566.64281514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36155428 eV
energy without entropy = -91.37595895 energy(sigma->0) = -91.36635584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1528057E-04 (-0.2688114E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0604839 magnetization
Broyden mixing:
rms(total) = 0.25170E-03 rms(broyden)= 0.25167E-03
rms(prec ) = 0.32174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9896
7.8745 4.6621 2.7166 2.5954 1.8148 1.8148 1.0638 1.0638 1.1285 1.1285
1.1321 1.1321 0.9368 0.9368 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.71255363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78140268
PAW double counting = 5885.55114594 -5824.09711359
entropy T*S EENTRO = 0.01440658
eigenvalues EBANDS = -566.64006866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36156956 eV
energy without entropy = -91.37597614 energy(sigma->0) = -91.36637175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5409272E-05 (-0.1298175E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0604839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.10605991
-Hartree energ DENC = -3034.71290452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78141310
PAW double counting = 5885.61454815 -5824.16053555
entropy T*S EENTRO = 0.01440841
eigenvalues EBANDS = -566.63971567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36157497 eV
energy without entropy = -91.37598338 energy(sigma->0) = -91.36637777
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6948 2 -79.6993 3 -79.7404 4 -79.7393 5 -93.1427
6 -93.1346 7 -93.1878 8 -93.1377 9 -39.6801 10 -39.6527
11 -39.6875 12 -39.6371 13 -39.7289 14 -39.7282 15 -40.4174
16 -39.6882 17 -39.6564 18 -40.4225
E-fermi : -5.7220 XC(G=0): -2.6001 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3134 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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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.764 20.570 0.049 0.024 -0.003 -0.062 -0.030 0.003
-0.039 0.049 -10.247 0.013 -0.037 12.658 -0.017 0.050
-0.019 0.024 0.013 -10.254 0.065 -0.017 12.667 -0.087
0.002 -0.003 -0.037 0.065 -10.347 0.050 -0.087 12.791
0.049 -0.062 12.658 -0.017 0.050 -15.555 0.023 -0.067
0.024 -0.030 -0.017 12.667 -0.087 0.023 -15.566 0.116
-0.003 0.003 0.050 -0.087 12.791 -0.067 0.116 -15.734
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.064 -0.007 0.055 0.026 -0.003
0.576 0.140 0.126 0.061 -0.007 0.025 0.012 -0.001
0.135 0.126 2.261 -0.030 0.074 0.276 -0.019 0.051
0.064 0.061 -0.030 2.297 -0.125 -0.019 0.290 -0.088
-0.007 -0.007 0.074 -0.125 2.467 0.051 -0.088 0.414
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0.026 0.012 -0.019 0.290 -0.088 -0.006 0.043 -0.025
-0.003 -0.001 0.051 -0.088 0.414 0.015 -0.025 0.078
------------------------ 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 108.61946 1219.22219 -260.73770 -42.33459 -46.34865 -737.62120
Hartree 810.68250 1672.25327 551.76974 -35.96095 -29.29434 -476.32928
E(xc) -204.55511 -203.98429 -204.73386 0.03548 -0.11336 -0.68003
Local -1498.79290 -3450.33012 -878.54912 79.90726 71.53395 1188.00114
n-local 14.98297 14.35131 15.05406 -0.41037 0.39517 1.08294
augment 7.62800 6.96674 7.91193 0.01530 0.06244 0.79571
Kinetic 750.78573 731.23958 758.53483 -1.34368 3.94203 24.80360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1163028 -2.7482621 -3.2170622 -0.0915462 0.1772419 0.0528785
in kB -4.9928697 -4.4032033 -5.1543042 -0.1466733 0.2839730 0.0847207
external PRESSURE = -4.8501257 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.578E+02 0.356E+02 -.199E+03 -.655E+02 -.878E+00 0.158E+02 0.776E+01 0.263E-04 -.364E-03 -.127E-03
-.125E+03 -.442E+02 0.166E+03 0.129E+03 0.458E+02 -.185E+03 -.377E+01 -.163E+01 0.189E+02 0.692E-04 0.175E-03 -.534E-03
0.799E+02 0.581E+02 -.191E+03 -.772E+02 -.639E+02 0.210E+03 -.279E+01 0.586E+01 -.197E+02 -.205E-04 0.368E-04 0.486E-03
0.890E+02 -.156E+03 0.148E+02 -.101E+03 0.165E+03 -.226E+02 0.121E+02 -.924E+01 0.790E+01 -.151E-03 0.290E-03 -.241E-04
0.113E+03 0.140E+03 -.176E+02 -.116E+03 -.142E+03 0.175E+02 0.261E+01 0.230E+01 0.338E-01 0.508E-04 0.762E-04 0.149E-03
-.166E+03 0.797E+02 0.399E+02 0.170E+03 -.809E+02 -.399E+02 -.330E+01 0.122E+01 -.868E-01 -.148E-03 0.259E-03 -.135E-03
0.106E+03 -.918E+02 -.129E+03 -.108E+03 0.934E+02 0.132E+03 0.190E+01 -.156E+01 -.253E+01 0.192E-03 0.346E-04 -.152E-03
-.758E+02 -.154E+03 0.580E+02 0.775E+02 0.158E+03 -.586E+02 -.171E+01 -.310E+01 0.679E+00 -.214E-03 -.249E-03 0.540E-04
0.885E+01 0.412E+02 -.307E+02 -.880E+01 -.438E+02 0.326E+02 -.514E-01 0.258E+01 -.193E+01 -.279E-04 -.642E-04 0.421E-04
0.454E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.286E+02 0.244E+01 0.671E-01 0.200E+01 -.375E-04 -.793E-05 0.622E-05
-.294E+02 0.261E+02 0.393E+02 0.305E+02 -.276E+02 -.420E+02 -.117E+01 0.151E+01 0.260E+01 0.281E-04 -.186E-04 -.789E-04
-.454E+02 0.825E+01 -.283E+02 0.475E+02 -.817E+01 0.306E+02 -.209E+01 -.727E-01 -.234E+01 0.423E-04 0.286E-04 0.438E-04
0.508E+02 -.164E+02 -.858E+01 -.540E+02 0.170E+02 0.827E+01 0.312E+01 -.621E+00 0.308E+00 -.215E-04 0.831E-05 0.411E-04
-.595E+01 -.240E+02 -.485E+02 0.718E+01 0.252E+02 0.513E+02 -.121E+01 -.121E+01 -.271E+01 0.159E-04 0.397E-04 0.424E-04
0.118E+01 -.131E+02 0.227E+02 0.872E+00 0.164E+02 -.260E+02 -.205E+01 -.323E+01 0.329E+01 0.498E-04 -.827E-05 0.242E-04
0.284E+01 -.325E+02 0.424E+02 -.364E+01 0.342E+02 -.451E+02 0.800E+00 -.173E+01 0.263E+01 0.710E-05 0.342E-04 -.360E-04
-.392E+02 -.327E+02 -.186E+02 0.415E+02 0.342E+02 0.203E+02 -.221E+01 -.144E+01 -.173E+01 -.254E-04 0.126E-04 0.159E-04
0.205E+02 0.468E+01 -.698E+01 -.226E+02 -.794E+01 0.103E+02 0.207E+01 0.326E+01 -.327E+01 0.563E-04 -.577E-05 0.384E-04
-----------------------------------------------------------------------------------------------
-.380E+01 -.880E+01 -.118E+02 0.107E-13 0.320E-13 0.355E-13 0.379E+01 0.879E+01 0.118E+02 -.108E-03 0.277E-03 -.144E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72077 2.16643 4.93957 -0.037786 -0.004396 0.028241
5.67889 4.52418 4.00768 -0.006034 -0.024164 0.017618
3.23235 3.49195 6.78161 0.004495 0.058814 -0.005341
3.74505 5.78509 5.42592 -0.084239 -0.059449 0.126089
3.33622 2.15639 5.82519 0.023546 -0.055791 -0.047967
6.05579 2.98399 4.44541 0.004477 0.003786 -0.007069
2.99005 5.11904 6.73190 0.096597 0.048374 -0.142445
5.10288 5.97696 4.51891 0.012129 -0.029589 0.032873
3.35794 0.96962 6.71537 -0.001734 0.001994 0.013940
2.18275 2.12912 4.88150 0.010182 -0.008963 0.010222
6.59492 2.29134 3.24964 0.000432 0.000061 -0.009941
7.04566 3.02206 5.56103 -0.010427 0.001270 -0.009710
1.53967 5.40696 6.59040 -0.023970 0.005945 -0.003754
3.55382 5.68246 7.98522 0.012277 0.018954 0.019657
3.19147 9.04150 4.25396 -0.002503 0.021764 -0.011948
4.74058 6.76551 3.31885 -0.004879 0.004770 -0.036136
6.14675 6.65372 5.33739 0.016409 0.010133 0.022761
2.88530 8.55885 4.74103 -0.008972 0.006488 0.002910
-----------------------------------------------------------------------------------
total drift: -0.018179 -0.011174 0.011773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3615749696 eV
energy without entropy= -91.3759833792 energy(sigma->0) = -91.36637777
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.972 0.005 4.214
3 1.238 2.970 0.005 4.212
4 1.235 2.974 0.005 4.213
5 0.673 0.955 0.305 1.933
6 0.671 0.956 0.306 1.934
7 0.673 0.954 0.303 1.930
8 0.673 0.956 0.306 1.935
9 0.152 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 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.424
User time (sec): 158.493
System time (sec): 0.932
Elapsed time (sec): 159.925
Maximum memory used (kb): 895156.
Average memory used (kb): N/A
Minor page faults: 136764
Major page faults: 0
Voluntary context switches: 4759