./iterations/neb0_image08_iter63_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 23:25:01
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 0.216 0.488- 5 1.64 6 1.65
2 0.556 0.458 0.402- 6 1.64 8 1.64
3 0.332 0.355 0.674- 7 1.64 5 1.65
4 0.366 0.587 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.675- 13 1.48 14 1.48 4 1.64 3 1.64
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.332 0.102 0.667- 5 1.49
10 0.217 0.225 0.486- 5 1.49
11 0.663 0.243 0.324- 6 1.48
12 0.697 0.318 0.558- 6 1.49
13 0.151 0.538 0.665- 7 1.48
14 0.355 0.574 0.799- 7 1.48
15 0.333 0.836 0.416- 18 0.75
16 0.474 0.683 0.332- 8 1.48
17 0.606 0.670 0.540- 8 1.49
18 0.319 0.818 0.487- 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)
0.471642610 0.215957570 0.487930520
0.556195980 0.458427460 0.401924680
0.331525900 0.355159990 0.674062590
0.366308810 0.587007300 0.543950540
0.334356630 0.221042760 0.577930430
0.601798440 0.306809400 0.443691930
0.297863390 0.515761730 0.674819990
0.503119880 0.604667960 0.453996070
0.331786590 0.102222260 0.666981780
0.217185550 0.224524100 0.485702610
0.662611580 0.243264510 0.324313890
0.696649740 0.318171000 0.557926220
0.151379390 0.537790250 0.665176180
0.355134940 0.573907630 0.798850330
0.333154610 0.836143380 0.415567760
0.474417230 0.683266030 0.332034070
0.605783620 0.670405060 0.539617600
0.319171240 0.817989560 0.486580810
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)
0.47164261 0.21595757 0.48793052
0.55619598 0.45842746 0.40192468
0.33152590 0.35515999 0.67406259
0.36630881 0.58700730 0.54395054
0.33435663 0.22104276 0.57793043
0.60179844 0.30680940 0.44369193
0.29786339 0.51576173 0.67481999
0.50311988 0.60466796 0.45399607
0.33178659 0.10222226 0.66698178
0.21718555 0.22452410 0.48570261
0.66261158 0.24326451 0.32431389
0.69664974 0.31817100 0.55792622
0.15137939 0.53779025 0.66517618
0.35513494 0.57390763 0.79885033
0.33315461 0.83614338 0.41556776
0.47441723 0.68326603 0.33203407
0.60578362 0.67040506 0.53961760
0.31917124 0.81798956 0.48658081
position of ions in cartesian coordinates (Angst):
4.71642610 2.15957570 4.87930520
5.56195980 4.58427460 4.01924680
3.31525900 3.55159990 6.74062590
3.66308810 5.87007300 5.43950540
3.34356630 2.21042760 5.77930430
6.01798440 3.06809400 4.43691930
2.97863390 5.15761730 6.74819990
5.03119880 6.04667960 4.53996070
3.31786590 1.02222260 6.66981780
2.17185550 2.24524100 4.85702610
6.62611580 2.43264510 3.24313890
6.96649740 3.18171000 5.57926220
1.51379390 5.37790250 6.65176180
3.55134940 5.73907630 7.98850330
3.33154610 8.36143380 4.15567760
4.74417230 6.83266030 3.32034070
6.05783620 6.70405060 5.39617600
3.19171240 8.17989560 4.86580810
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3765251E+03 (-0.1428336E+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 = 1104.42102559
-Hartree energ DENC = -2894.64714203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25680347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00641168
eigenvalues EBANDS = -266.23683185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.52508485 eV
energy without entropy = 376.51867317 energy(sigma->0) = 376.52294763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3726737E+03 (-0.3590009E+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 = 1104.42102559
-Hartree energ DENC = -2894.64714203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25680347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00500154
eigenvalues EBANDS = -638.90912195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85138462 eV
energy without entropy = 3.84638308 energy(sigma->0) = 3.84971744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1006391E+03 (-0.1003094E+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 = 1104.42102559
-Hartree energ DENC = -2894.64714203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25680347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01533477
eigenvalues EBANDS = -739.55853432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.78769453 eV
energy without entropy = -96.80302930 energy(sigma->0) = -96.79280612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4343435E+01 (-0.4333608E+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 = 1104.42102559
-Hartree energ DENC = -2894.64714203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25680347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02028739
eigenvalues EBANDS = -743.90692186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13112945 eV
energy without entropy = -101.15141684 energy(sigma->0) = -101.13789191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8481217E-01 (-0.8477517E-01)
number of electron 49.9999874 magnetization
augmentation part 2.6980959 magnetization
Broyden mixing:
rms(total) = 0.22747E+01 rms(broyden)= 0.22738E+01
rms(prec ) = 0.27768E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -2894.64714203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25680347
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01987022
eigenvalues EBANDS = -743.99131687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21594162 eV
energy without entropy = -101.23581184 energy(sigma->0) = -101.22256503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8642456E+01 (-0.3082676E+01)
number of electron 49.9999890 magnetization
augmentation part 2.1306479 magnetization
Broyden mixing:
rms(total) = 0.11928E+01 rms(broyden)= 0.11925E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
1.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -2996.63917619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06118875
PAW double counting = 3163.73324253 -3102.12502770
entropy T*S EENTRO = 0.01844646
eigenvalues EBANDS = -638.67833652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57348589 eV
energy without entropy = -92.59193235 energy(sigma->0) = -92.57963471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8752903E+00 (-0.1686963E+00)
number of electron 49.9999892 magnetization
augmentation part 2.0442189 magnetization
Broyden mixing:
rms(total) = 0.48129E+00 rms(broyden)= 0.48122E+00
rms(prec ) = 0.58602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.1110 1.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3023.41411225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24031706
PAW double counting = 4895.42707759 -4833.94739342
entropy T*S EENTRO = 0.01617320
eigenvalues EBANDS = -613.07643456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69819558 eV
energy without entropy = -91.71436879 energy(sigma->0) = -91.70358665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811088E+00 (-0.5586111E-01)
number of electron 49.9999891 magnetization
augmentation part 2.0634604 magnetization
Broyden mixing:
rms(total) = 0.16275E+00 rms(broyden)= 0.16273E+00
rms(prec ) = 0.22281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.1899 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3039.31996829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54312283
PAW double counting = 5671.09625117 -5609.62839807
entropy T*S EENTRO = 0.01470754
eigenvalues EBANDS = -598.07897875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31708677 eV
energy without entropy = -91.33179432 energy(sigma->0) = -91.32198929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8414577E-01 (-0.1294917E-01)
number of electron 49.9999892 magnetization
augmentation part 2.0655946 magnetization
Broyden mixing:
rms(total) = 0.42708E-01 rms(broyden)= 0.42685E-01
rms(prec ) = 0.87009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
2.4737 1.0960 1.0960 1.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3055.22403271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53978673
PAW double counting = 5974.79125954 -5913.37718689
entropy T*S EENTRO = 0.01465789
eigenvalues EBANDS = -583.03360234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23294100 eV
energy without entropy = -91.24759889 energy(sigma->0) = -91.23782696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9620243E-02 (-0.4826824E-02)
number of electron 49.9999892 magnetization
augmentation part 2.0546663 magnetization
Broyden mixing:
rms(total) = 0.31161E-01 rms(broyden)= 0.31148E-01
rms(prec ) = 0.54143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
2.5105 2.5105 0.9482 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3065.70502046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94930071
PAW double counting = 5989.47903173 -5928.08039965
entropy T*S EENTRO = 0.01500399
eigenvalues EBANDS = -572.93741385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22332076 eV
energy without entropy = -91.23832474 energy(sigma->0) = -91.22832209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5000971E-02 (-0.1534538E-02)
number of electron 49.9999892 magnetization
augmentation part 2.0629097 magnetization
Broyden mixing:
rms(total) = 0.16900E-01 rms(broyden)= 0.16892E-01
rms(prec ) = 0.31333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6841
2.8363 2.0208 2.0208 0.9374 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3066.77688085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83166787
PAW double counting = 5894.14577838 -5832.69576263
entropy T*S EENTRO = 0.01493509
eigenvalues EBANDS = -571.80423639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22832173 eV
energy without entropy = -91.24325682 energy(sigma->0) = -91.23330009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2818420E-02 (-0.3310857E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0636010 magnetization
Broyden mixing:
rms(total) = 0.13604E-01 rms(broyden)= 0.13603E-01
rms(prec ) = 0.21338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
3.7252 2.6087 1.9799 0.9651 1.0629 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3069.78182544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93411048
PAW double counting = 5918.72658571 -5857.27397115
entropy T*S EENTRO = 0.01489322
eigenvalues EBANDS = -568.90710975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23114015 eV
energy without entropy = -91.24603337 energy(sigma->0) = -91.23610456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3967830E-02 (-0.2679417E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0592802 magnetization
Broyden mixing:
rms(total) = 0.52100E-02 rms(broyden)= 0.52026E-02
rms(prec ) = 0.92892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
4.4353 2.5432 2.2033 1.3597 0.9863 0.9863 1.1405 1.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3071.57815959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96381575
PAW double counting = 5926.21951336 -5864.77230163
entropy T*S EENTRO = 0.01496691
eigenvalues EBANDS = -567.13911957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23510798 eV
energy without entropy = -91.25007489 energy(sigma->0) = -91.24009695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2947630E-02 (-0.4917659E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0593323 magnetization
Broyden mixing:
rms(total) = 0.40023E-02 rms(broyden)= 0.40014E-02
rms(prec ) = 0.61268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
5.8098 2.7319 2.4471 1.6826 0.9171 1.0746 1.0746 1.0911 1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.11432629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97032490
PAW double counting = 5931.40119536 -5869.95383383
entropy T*S EENTRO = 0.01498885
eigenvalues EBANDS = -566.61258139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23805561 eV
energy without entropy = -91.25304446 energy(sigma->0) = -91.24305189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2221080E-02 (-0.1933068E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0593338 magnetization
Broyden mixing:
rms(total) = 0.31343E-02 rms(broyden)= 0.31341E-02
rms(prec ) = 0.43099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
6.4302 2.8129 2.3240 2.1590 1.1646 1.1646 0.9501 0.9788 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.31931051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97099843
PAW double counting = 5930.58747841 -5869.14156061
entropy T*S EENTRO = 0.01498104
eigenvalues EBANDS = -566.40904024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24027669 eV
energy without entropy = -91.25525772 energy(sigma->0) = -91.24527037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1131160E-02 (-0.3627122E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0608659 magnetization
Broyden mixing:
rms(total) = 0.25427E-02 rms(broyden)= 0.25406E-02
rms(prec ) = 0.32557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
6.8242 3.1436 2.5309 2.0311 1.1359 1.1359 0.9263 0.9263 1.1441 1.1550
1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.05875562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95239259
PAW double counting = 5921.12608378 -5859.67661104
entropy T*S EENTRO = 0.01495238
eigenvalues EBANDS = -566.65564672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24140785 eV
energy without entropy = -91.25636023 energy(sigma->0) = -91.24639198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2159482E-03 (-0.3835066E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0605814 magnetization
Broyden mixing:
rms(total) = 0.14702E-02 rms(broyden)= 0.14700E-02
rms(prec ) = 0.18815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0835
7.2403 3.7104 2.6560 2.1946 1.7764 1.2451 1.2451 1.1428 1.1428 0.9168
0.9168 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.11930435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95582441
PAW double counting = 5923.85849982 -5862.41016909
entropy T*S EENTRO = 0.01497233
eigenvalues EBANDS = -566.59762370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24162380 eV
energy without entropy = -91.25659612 energy(sigma->0) = -91.24661457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2539901E-03 (-0.6924933E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0601255 magnetization
Broyden mixing:
rms(total) = 0.93217E-03 rms(broyden)= 0.93137E-03
rms(prec ) = 0.11959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0341
7.4125 4.1500 2.5892 2.4372 1.8296 1.1299 1.1299 1.0516 1.0516 0.9290
0.9290 0.9018 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.11900656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95660604
PAW double counting = 5925.14707596 -5863.69915965
entropy T*S EENTRO = 0.01498135
eigenvalues EBANDS = -566.59855172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24187779 eV
energy without entropy = -91.25685914 energy(sigma->0) = -91.24687157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3059505E-04 (-0.6969989E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0601732 magnetization
Broyden mixing:
rms(total) = 0.43181E-03 rms(broyden)= 0.43166E-03
rms(prec ) = 0.55223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.5822 4.2089 2.6210 2.4632 1.8932 1.1409 1.1409 1.1362 1.1362 0.9358
0.9623 0.9623 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.09629562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95548122
PAW double counting = 5924.76494787 -5863.31691154
entropy T*S EENTRO = 0.01496928
eigenvalues EBANDS = -566.62027638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24190838 eV
energy without entropy = -91.25687766 energy(sigma->0) = -91.24689814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 454
total energy-change (2. order) :-0.3944654E-04 (-0.1960527E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0601835 magnetization
Broyden mixing:
rms(total) = 0.66035E-03 rms(broyden)= 0.65976E-03
rms(prec ) = 0.84596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9954
7.7262 4.4881 2.6269 2.6269 1.7109 1.7109 0.9357 0.9357 1.1416 1.1416
1.1165 1.1165 0.9328 0.9328 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.09519221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95565449
PAW double counting = 5925.03746656 -5863.58948887
entropy T*S EENTRO = 0.01496262
eigenvalues EBANDS = -566.62152721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24194783 eV
energy without entropy = -91.25691045 energy(sigma->0) = -91.24693537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1586136E-04 (-0.2578943E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0601770 magnetization
Broyden mixing:
rms(total) = 0.44431E-03 rms(broyden)= 0.44428E-03
rms(prec ) = 0.56321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9933
7.9246 4.7746 2.8115 2.5363 2.0159 2.0159 0.9193 0.9193 1.1559 1.1559
1.0960 1.0960 0.9404 0.9404 0.7952 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.09798597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95575487
PAW double counting = 5925.41668154 -5863.96878201
entropy T*S EENTRO = 0.01496794
eigenvalues EBANDS = -566.61877686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24196369 eV
energy without entropy = -91.25693163 energy(sigma->0) = -91.24695300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.6623199E-05 (-0.2748037E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0601770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.42102559
-Hartree energ DENC = -3072.10288293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95605823
PAW double counting = 5925.67791762 -5864.23008483
entropy T*S EENTRO = 0.01497052
eigenvalues EBANDS = -566.61412571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24197031 eV
energy without entropy = -91.25694084 energy(sigma->0) = -91.24696049
--------------------------------------------------------------------------------------------------------
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 -79.6887 2 -79.7030 3 -79.7252 4 -79.7021 5 -93.1459
6 -93.1199 7 -93.1375 8 -93.1262 9 -39.6871 10 -39.6529
11 -39.7100 12 -39.6501 13 -39.7177 14 -39.7193 15 -40.3745
16 -39.7015 17 -39.6687 18 -40.3971
E-fermi : -5.7405 XC(G=0): -2.5792 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3364 2.00000
2 -23.8081 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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--------------------------------------------------------------------------------------------------------
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
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-16.760 20.566 0.057 0.029 -0.005 -0.072 -0.036 0.007
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0.004 -0.005 -0.037 0.062 -10.343 0.050 -0.083 12.787
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0.028 -0.036 -0.015 12.666 -0.083 0.020 -15.566 0.112
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.051 -0.085 0.408 0.014 -0.024 0.076
------------------------ 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 65.92087 1264.57986 -226.08183 -78.25106 -46.78556 -722.23778
Hartree 781.09350 1713.21819 577.79232 -58.08578 -35.70970 -469.67766
E(xc) -204.76824 -204.15122 -204.82942 -0.08663 -0.05816 -0.61753
Local -1428.10939 -3538.76999 -935.77207 135.24623 80.51591 1168.24486
n-local 15.20345 14.68370 15.13780 0.08845 0.32858 0.43975
augment 7.62039 6.96757 7.81733 0.02877 -0.00733 0.78282
Kinetic 752.97875 734.56310 755.56401 0.41827 1.22843 22.99919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5276094 -1.3757430 -2.8388199 -0.6417550 -0.4878390 -0.0663558
in kB -4.0496785 -2.2041842 -4.5482929 -1.0282053 -0.7816046 -0.1063138
external PRESSURE = -3.6007185 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.195E+03 0.661E+02 0.379E+02 -.213E+03 -.754E+02 -.156E+01 0.184E+02 0.920E+01 0.875E-04 0.290E-03 0.344E-03
-.117E+03 -.428E+02 0.170E+03 0.118E+03 0.441E+02 -.188E+03 -.134E+01 -.124E+01 0.189E+02 0.212E-03 0.193E-03 -.161E-03
0.661E+02 0.635E+02 -.192E+03 -.600E+02 -.693E+02 0.211E+03 -.608E+01 0.564E+01 -.183E+02 0.791E-04 -.158E-03 0.696E-03
0.974E+02 -.153E+03 0.133E+02 -.111E+03 0.163E+03 -.215E+02 0.132E+02 -.103E+02 0.813E+01 0.622E-03 -.159E-03 0.484E-03
0.118E+03 0.140E+03 -.175E+02 -.121E+03 -.142E+03 0.173E+02 0.254E+01 0.222E+01 0.253E+00 -.305E-03 0.556E-03 0.789E-03
-.171E+03 0.767E+02 0.392E+02 0.174E+03 -.772E+02 -.391E+02 -.338E+01 0.307E+00 -.127E+00 0.201E-03 0.518E-03 -.175E-03
0.111E+03 -.850E+02 -.139E+03 -.112E+03 0.866E+02 0.140E+03 0.155E+01 -.148E+01 -.198E+01 -.595E-05 -.976E-03 0.651E-03
-.804E+02 -.153E+03 0.567E+02 0.824E+02 0.156E+03 -.575E+02 -.203E+01 -.282E+01 0.827E+00 0.606E-03 -.223E-03 -.359E-03
0.106E+02 0.412E+02 -.299E+02 -.107E+02 -.438E+02 0.319E+02 0.524E-01 0.257E+01 -.193E+01 -.408E-04 -.412E-05 0.624E-04
0.462E+02 0.149E+02 0.264E+02 -.487E+02 -.149E+02 -.284E+02 0.247E+01 -.650E-01 0.195E+01 -.394E-04 0.143E-04 0.552E-04
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.138E+01 0.261E+01 0.413E-04 0.433E-05 -.582E-04
-.459E+02 0.638E+01 -.294E+02 0.479E+02 -.622E+01 0.318E+02 -.201E+01 -.256E+00 -.241E+01 0.265E-04 0.396E-04 0.291E-04
0.517E+02 -.140E+02 -.105E+02 -.549E+02 0.145E+02 0.103E+02 0.316E+01 -.480E+00 0.216E+00 -.286E-04 -.633E-04 0.101E-03
-.600E+01 -.238E+02 -.490E+02 0.725E+01 0.251E+02 0.517E+02 -.124E+01 -.126E+01 -.267E+01 0.244E-05 -.390E-04 0.528E-04
0.742E+01 -.195E+02 0.307E+02 -.653E+01 0.209E+02 -.357E+02 -.935E+00 -.123E+01 0.489E+01 0.421E-04 0.544E-04 0.192E-04
-.130E+00 -.319E+02 0.436E+02 -.518E+00 0.336E+02 -.463E+02 0.616E+00 -.172E+01 0.269E+01 0.634E-04 0.329E-04 -.488E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.140E+01 -.181E+01 0.246E-05 -.557E-05 -.797E-05
0.170E+02 -.157E+02 -.134E+02 -.182E+02 0.145E+02 0.184E+02 0.998E+00 0.128E+01 -.488E+01 0.411E-04 0.986E-04 -.497E-05
-----------------------------------------------------------------------------------------------
-.251E+01 -.959E+01 -.155E+02 0.213E-13 -.302E-13 0.711E-14 0.252E+01 0.960E+01 0.155E+02 0.161E-02 0.173E-03 0.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71643 2.15958 4.87931 0.112784 0.067221 -0.007286
5.56196 4.58427 4.01925 0.005488 0.075103 -0.067291
3.31526 3.55160 6.74063 0.000586 -0.203645 0.034027
3.66309 5.87007 5.43951 0.083193 0.023580 -0.147246
3.34357 2.21043 5.77930 -0.089271 0.011346 0.074990
6.01798 3.06809 4.43692 -0.025118 -0.114011 0.043537
2.97863 5.15762 6.74820 0.004162 0.037065 -0.046608
5.03120 6.04668 4.53996 0.004204 -0.034484 0.045993
3.31787 1.02222 6.66982 0.007530 -0.000735 -0.012320
2.17186 2.24524 4.85703 0.025517 -0.019788 0.008670
6.62612 2.43265 3.24314 0.011861 -0.038410 0.012685
6.96650 3.18171 5.57926 0.037913 -0.096721 0.029765
1.51379 5.37790 6.65176 -0.052724 -0.003722 0.012186
3.55135 5.73908 7.98850 0.006226 -0.019095 0.058132
3.33155 8.36143 4.15568 -0.039730 0.218720 -0.123869
4.74417 6.83266 3.32034 -0.032331 -0.012672 -0.019902
6.05784 6.70405 5.39618 0.060791 -0.014925 -0.017138
3.19171 8.17990 4.86581 -0.121080 0.125174 0.121673
-----------------------------------------------------------------------------------
total drift: 0.008787 0.007135 0.015444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2419703129 eV
energy without entropy= -91.2569408367 energy(sigma->0) = -91.24696049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.236 2.978 0.005 4.219
3 1.237 2.971 0.005 4.213
4 1.236 2.977 0.005 4.218
5 0.673 0.955 0.303 1.931
6 0.673 0.959 0.307 1.939
7 0.674 0.962 0.310 1.946
8 0.674 0.958 0.306 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
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): 157.655
User time (sec): 156.867
System time (sec): 0.788
Elapsed time (sec): 157.802
Maximum memory used (kb): 883272.
Average memory used (kb): N/A
Minor page faults: 136755
Major page faults: 0
Voluntary context switches: 2660