./iterations/neb0_image03_iter105_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 01:22:32
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 0.467 0.238 0.485- 5 1.64 6 1.64
2 0.526 0.481 0.385- 6 1.63 8 1.65
3 0.325 0.364 0.677- 7 1.64 5 1.64
4 0.319 0.612 0.589- 18 0.96 7 1.66
5 0.329 0.236 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.337 0.435- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.270 0.514 0.713- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.537 0.646 0.381- 17 1.49 15 1.49 16 1.49 2 1.65
9 0.330 0.112 0.656- 5 1.49
10 0.212 0.239 0.482- 5 1.49
11 0.652 0.271 0.319- 6 1.48
12 0.683 0.357 0.547- 6 1.49
13 0.121 0.515 0.723- 7 1.49
14 0.334 0.556 0.841- 7 1.49
15 0.403 0.707 0.357- 8 1.49
16 0.625 0.684 0.268- 8 1.49
17 0.593 0.698 0.508- 8 1.49
18 0.297 0.706 0.589- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466610530 0.237604620 0.485445040
0.526429860 0.480930610 0.385257700
0.324863170 0.363794820 0.676958330
0.319419650 0.612335500 0.588542430
0.328992010 0.235634340 0.574482500
0.586831430 0.337412540 0.434665250
0.269931940 0.514024200 0.713420360
0.536575100 0.645730540 0.381150620
0.329919120 0.111659370 0.656454080
0.211964200 0.239073290 0.482177270
0.652012440 0.271492890 0.318918330
0.683377980 0.356994160 0.546827960
0.120836480 0.514859280 0.723198090
0.333883730 0.556206740 0.841004560
0.403225960 0.707053180 0.356766030
0.625333860 0.683909150 0.267862640
0.592957720 0.698015160 0.508460510
0.296920950 0.705787580 0.589466290
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)
0.46661053 0.23760462 0.48544504
0.52642986 0.48093061 0.38525770
0.32486317 0.36379482 0.67695833
0.31941965 0.61233550 0.58854243
0.32899201 0.23563434 0.57448250
0.58683143 0.33741254 0.43466525
0.26993194 0.51402420 0.71342036
0.53657510 0.64573054 0.38115062
0.32991912 0.11165937 0.65645408
0.21196420 0.23907329 0.48217727
0.65201244 0.27149289 0.31891833
0.68337798 0.35699416 0.54682796
0.12083648 0.51485928 0.72319809
0.33388373 0.55620674 0.84100456
0.40322596 0.70705318 0.35676603
0.62533386 0.68390915 0.26786264
0.59295772 0.69801516 0.50846051
0.29692095 0.70578758 0.58946629
position of ions in cartesian coordinates (Angst):
4.66610530 2.37604620 4.85445040
5.26429860 4.80930610 3.85257700
3.24863170 3.63794820 6.76958330
3.19419650 6.12335500 5.88542430
3.28992010 2.35634340 5.74482500
5.86831430 3.37412540 4.34665250
2.69931940 5.14024200 7.13420360
5.36575100 6.45730540 3.81150620
3.29919120 1.11659370 6.56454080
2.11964200 2.39073290 4.82177270
6.52012440 2.71492890 3.18918330
6.83377980 3.56994160 5.46827960
1.20836480 5.14859280 7.23198090
3.33883730 5.56206740 8.41004560
4.03225960 7.07053180 3.56766030
6.25333860 6.83909150 2.67862640
5.92957720 6.98015160 5.08460510
2.96920950 7.05787580 5.89466290
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3670306E+03 (-0.1432168E+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 = 960.74316418
-Hartree energ DENC = -2754.41367847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96710989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00135199
eigenvalues EBANDS = -271.98949383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.03056776 eV
energy without entropy = 367.03191975 energy(sigma->0) = 367.03101842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3635895E+03 (-0.3501985E+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 = 960.74316418
-Hartree energ DENC = -2754.41367847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96710989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146847
eigenvalues EBANDS = -635.58179261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44108944 eV
energy without entropy = 3.43962097 energy(sigma->0) = 3.44059995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9901854E+02 (-0.9870049E+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 = 960.74316418
-Hartree energ DENC = -2754.41367847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96710989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02432643
eigenvalues EBANDS = -734.62319437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57745436 eV
energy without entropy = -95.60178079 energy(sigma->0) = -95.58556317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4606328E+01 (-0.4596558E+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 = 960.74316418
-Hartree energ DENC = -2754.41367847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96710989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02933570
eigenvalues EBANDS = -739.23453143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18378215 eV
energy without entropy = -100.21311785 energy(sigma->0) = -100.19356072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9144042E-01 (-0.9140226E-01)
number of electron 49.9999926 magnetization
augmentation part 2.6739108 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2754.41367847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96710989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02899305
eigenvalues EBANDS = -739.32562921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27522257 eV
energy without entropy = -100.30421563 energy(sigma->0) = -100.28488693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8602676E+01 (-0.3066405E+01)
number of electron 49.9999936 magnetization
augmentation part 2.1140143 magnetization
Broyden mixing:
rms(total) = 0.11634E+01 rms(broyden)= 0.11630E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
1.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2857.65578877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67851852
PAW double counting = 3104.29960898 -3042.71548821
entropy T*S EENTRO = 0.02587071
eigenvalues EBANDS = -632.68358337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67254677 eV
energy without entropy = -91.69841748 energy(sigma->0) = -91.68117034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8459092E+00 (-0.1829284E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0269228 magnetization
Broyden mixing:
rms(total) = 0.48263E+00 rms(broyden)= 0.48255E+00
rms(prec ) = 0.59262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
1.1389 1.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2884.66790110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79283592
PAW double counting = 4726.88094686 -4665.41647888
entropy T*S EENTRO = 0.02563067
eigenvalues EBANDS = -606.81998639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82663754 eV
energy without entropy = -90.85226821 energy(sigma->0) = -90.83518110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.4030116E+00 (-0.5646481E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0498677 magnetization
Broyden mixing:
rms(total) = 0.16870E+00 rms(broyden)= 0.16868E+00
rms(prec ) = 0.23507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
2.1745 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2900.23561170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04478110
PAW double counting = 5441.40768143 -5379.94960702
entropy T*S EENTRO = 0.02595975
eigenvalues EBANDS = -592.09514491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42362596 eV
energy without entropy = -90.44958572 energy(sigma->0) = -90.43227922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9509762E-01 (-0.1348716E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0542889 magnetization
Broyden mixing:
rms(total) = 0.46949E-01 rms(broyden)= 0.46923E-01
rms(prec ) = 0.95349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
2.2863 1.1588 1.1588 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2915.99635653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03562510
PAW double counting = 5744.19209628 -5682.78914868
entropy T*S EENTRO = 0.02482507
eigenvalues EBANDS = -577.17388496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32852835 eV
energy without entropy = -90.35335342 energy(sigma->0) = -90.33680337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9015362E-02 (-0.3903445E-02)
number of electron 49.9999938 magnetization
augmentation part 2.0456856 magnetization
Broyden mixing:
rms(total) = 0.33979E-01 rms(broyden)= 0.33962E-01
rms(prec ) = 0.66179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
2.1797 1.7520 0.8815 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2922.80274592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33049793
PAW double counting = 5775.40572220 -5714.01697701
entropy T*S EENTRO = 0.02513181
eigenvalues EBANDS = -570.63945737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31951299 eV
energy without entropy = -90.34464480 energy(sigma->0) = -90.32789026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2172106E-02 (-0.6493039E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0462218 magnetization
Broyden mixing:
rms(total) = 0.14628E-01 rms(broyden)= 0.14616E-01
rms(prec ) = 0.41433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
2.5042 2.4409 0.9054 0.9054 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2925.79533186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37366703
PAW double counting = 5741.21975725 -5679.80368062
entropy T*S EENTRO = 0.02602436
eigenvalues EBANDS = -567.72043662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32168509 eV
energy without entropy = -90.34770945 energy(sigma->0) = -90.33035988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2213593E-02 (-0.4050267E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0469433 magnetization
Broyden mixing:
rms(total) = 0.11387E-01 rms(broyden)= 0.11385E-01
rms(prec ) = 0.25557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
2.8960 2.6211 1.2360 1.0676 1.0676 1.0044 1.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2929.49251835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47322896
PAW double counting = 5728.91404540 -5667.48198514
entropy T*S EENTRO = 0.02588650
eigenvalues EBANDS = -564.14087143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32389869 eV
energy without entropy = -90.34978519 energy(sigma->0) = -90.33252752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4675441E-02 (-0.2802734E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0472696 magnetization
Broyden mixing:
rms(total) = 0.81222E-02 rms(broyden)= 0.81158E-02
rms(prec ) = 0.14850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
3.5511 2.4565 2.4565 1.1078 1.1078 0.9300 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2931.51278791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48965131
PAW double counting = 5713.20758720 -5651.76572633
entropy T*S EENTRO = 0.02569035
eigenvalues EBANDS = -562.15130412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32857413 eV
energy without entropy = -90.35426448 energy(sigma->0) = -90.33713758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4555916E-02 (-0.9780157E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0456751 magnetization
Broyden mixing:
rms(total) = 0.48960E-02 rms(broyden)= 0.48944E-02
rms(prec ) = 0.79850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7523
4.5898 2.6029 2.2431 1.2364 1.0936 1.0936 0.9467 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.77402548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52057862
PAW double counting = 5723.05216644 -5661.61301849
entropy T*S EENTRO = 0.02578268
eigenvalues EBANDS = -560.92292918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33313004 eV
energy without entropy = -90.35891272 energy(sigma->0) = -90.34172427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1687243E-02 (-0.3211010E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0463081 magnetization
Broyden mixing:
rms(total) = 0.21916E-02 rms(broyden)= 0.21895E-02
rms(prec ) = 0.46240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
5.3352 2.6242 2.3417 1.2672 1.2672 0.9455 1.0859 1.0859 0.9909 0.9909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.86918349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50873464
PAW double counting = 5715.33844546 -5653.89679460
entropy T*S EENTRO = 0.02580784
eigenvalues EBANDS = -560.82014251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33481729 eV
energy without entropy = -90.36062512 energy(sigma->0) = -90.34341990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1625394E-02 (-0.1304700E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0464307 magnetization
Broyden mixing:
rms(total) = 0.12987E-02 rms(broyden)= 0.12984E-02
rms(prec ) = 0.26840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
6.0281 2.9177 2.5162 1.7711 0.9933 0.9933 1.2675 1.2675 1.0630 1.0630
0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.90563386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50297409
PAW double counting = 5716.27136047 -5654.82990924
entropy T*S EENTRO = 0.02579559
eigenvalues EBANDS = -560.77934510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33644268 eV
energy without entropy = -90.36223827 energy(sigma->0) = -90.34504121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.9672900E-03 (-0.8662602E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0463645 magnetization
Broyden mixing:
rms(total) = 0.67346E-03 rms(broyden)= 0.67334E-03
rms(prec ) = 0.12268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
6.9430 3.4870 2.4248 2.4248 0.9920 0.9920 1.2110 1.2110 1.1366 1.1366
1.0666 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.95175567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50118599
PAW double counting = 5717.55119888 -5656.11004530
entropy T*S EENTRO = 0.02581247
eigenvalues EBANDS = -560.73212171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33740997 eV
energy without entropy = -90.36322244 energy(sigma->0) = -90.34601413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3097243E-03 (-0.3391070E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0464009 magnetization
Broyden mixing:
rms(total) = 0.57296E-03 rms(broyden)= 0.57266E-03
rms(prec ) = 0.82763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
7.1735 3.7989 2.4613 2.3338 1.4735 1.4735 1.4488 0.9884 0.9884 1.0883
1.0883 0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.91412668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49811371
PAW double counting = 5716.85391583 -5655.41232091
entropy T*S EENTRO = 0.02579825
eigenvalues EBANDS = -560.76741526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33771969 eV
energy without entropy = -90.36351794 energy(sigma->0) = -90.34631911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1077725E-03 (-0.1419640E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0464055 magnetization
Broyden mixing:
rms(total) = 0.50767E-03 rms(broyden)= 0.50735E-03
rms(prec ) = 0.69718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0094
7.4626 4.1698 2.5249 2.5249 1.6214 1.6214 0.9897 0.9897 0.9086 0.9809
1.0849 1.0849 1.0837 1.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.90542424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49843294
PAW double counting = 5717.21897955 -5655.77734087
entropy T*S EENTRO = 0.02579188
eigenvalues EBANDS = -560.77658210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33782747 eV
energy without entropy = -90.36361935 energy(sigma->0) = -90.34642476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3962684E-04 (-0.6393230E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0464183 magnetization
Broyden mixing:
rms(total) = 0.42730E-03 rms(broyden)= 0.42713E-03
rms(prec ) = 0.55819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0056
7.7265 4.5437 2.7305 2.4979 2.0581 0.9873 0.9873 1.1708 1.1708 1.1336
1.1336 0.9962 0.9349 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.90877984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49867170
PAW double counting = 5716.93055431 -5655.48886430
entropy T*S EENTRO = 0.02580157
eigenvalues EBANDS = -560.77356591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33786709 eV
energy without entropy = -90.36366866 energy(sigma->0) = -90.34646762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1798510E-04 (-0.4327477E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0463879 magnetization
Broyden mixing:
rms(total) = 0.21082E-03 rms(broyden)= 0.21058E-03
rms(prec ) = 0.28031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9738
7.7779 4.6087 2.7663 2.2824 2.2824 1.2723 1.2723 0.9934 0.9934 1.1957
1.0823 1.0823 0.9276 0.9276 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.91302297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49917261
PAW double counting = 5717.11235827 -5655.67078562
entropy T*S EENTRO = 0.02580235
eigenvalues EBANDS = -560.76972509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33788508 eV
energy without entropy = -90.36368742 energy(sigma->0) = -90.34648586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.9046280E-05 (-0.2462820E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0463879 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.74316418
-Hartree energ DENC = -2932.91547591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49933086
PAW double counting = 5717.21276793 -5655.77132599
entropy T*S EENTRO = 0.02580079
eigenvalues EBANDS = -560.76730718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33789412 eV
energy without entropy = -90.36369491 energy(sigma->0) = -90.34649439
--------------------------------------------------------------------------------------------------------
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 -79.6617 2 -79.5490 3 -79.7105 4 -79.6207 5 -93.1414
6 -93.0228 7 -93.0326 8 -92.5620 9 -39.7249 10 -39.6917
11 -39.5678 12 -39.5889 13 -39.5314 14 -39.5316 15 -39.5138
16 -39.4363 17 -39.5545 18 -44.1279
E-fermi : -5.7081 XC(G=0): -2.6407 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.674 -16.754 -0.046 -0.019 0.009 0.058 0.023 -0.012
-16.754 20.558 0.059 0.024 -0.012 -0.074 -0.030 0.015
-0.046 0.059 -10.251 0.018 -0.042 12.662 -0.024 0.056
-0.019 0.024 0.018 -10.249 0.063 -0.024 12.660 -0.084
0.009 -0.012 -0.042 0.063 -10.330 0.056 -0.084 12.768
0.058 -0.074 12.662 -0.024 0.056 -15.561 0.032 -0.075
0.023 -0.030 -0.024 12.660 -0.084 0.032 -15.558 0.113
-0.012 0.015 0.056 -0.084 12.768 -0.075 0.113 -15.702
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.161 0.064 -0.032 0.065 0.026 -0.013
0.573 0.140 0.150 0.060 -0.030 0.030 0.012 -0.006
0.161 0.150 2.283 -0.036 0.082 0.291 -0.024 0.057
0.064 0.060 -0.036 2.295 -0.126 -0.024 0.291 -0.087
-0.032 -0.030 0.082 -0.126 2.443 0.057 -0.087 0.399
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0.026 0.012 -0.024 0.291 -0.087 -0.007 0.043 -0.024
-0.013 -0.006 0.057 -0.087 0.399 0.016 -0.024 0.073
------------------------ 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 -94.79443 1137.35539 -81.81989 -50.41087 -93.70895 -657.66017
Hartree 693.98660 1508.12077 730.79716 -34.09437 -57.53864 -472.15708
E(xc) -204.49226 -203.34052 -204.52321 -0.05850 -0.09240 -0.40826
Local -1192.64021 -3181.05943 -1245.42096 79.03556 148.25426 1116.25375
n-local 16.24515 16.17541 16.27526 -0.40582 -0.18659 0.30874
augment 8.12282 5.56292 8.17125 0.37012 0.16114 0.50595
Kinetic 763.32754 706.77230 766.32112 5.57072 3.21196 12.64220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7117398 -2.8801145 -2.6662198 0.0068371 0.1007852 -0.5148644
in kB -4.3446880 -4.6144542 -4.2717569 0.0109543 0.1614757 -0.8249040
external PRESSURE = -4.4102997 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.190E+03 0.600E+02 0.499E+02 -.209E+03 -.676E+02 -.377E+01 0.189E+02 0.762E+01 0.200E-03 -.555E-03 0.181E-04
-.349E+02 -.396E+02 0.135E+03 0.209E+02 0.362E+02 -.144E+03 0.140E+02 0.353E+01 0.925E+01 -.212E-03 0.752E-04 -.282E-03
0.379E+02 0.679E+02 -.161E+03 -.274E+02 -.725E+02 0.174E+03 -.105E+02 0.468E+01 -.131E+02 0.460E-04 -.186E-03 0.120E-03
0.425E+02 -.131E+03 0.274E+02 -.240E+02 0.110E+03 -.514E+02 -.185E+02 0.207E+02 0.241E+02 0.520E-03 0.729E-04 -.334E-03
0.112E+03 0.142E+03 -.668E+01 -.115E+03 -.144E+03 0.625E+01 0.234E+01 0.226E+01 0.455E+00 -.277E-03 -.872E-04 0.259E-03
-.166E+03 0.604E+02 0.346E+02 0.170E+03 -.609E+02 -.349E+02 -.372E+01 0.516E+00 0.254E+00 0.146E-03 0.516E-03 -.342E-03
0.100E+03 -.578E+02 -.146E+03 -.102E+03 0.598E+02 0.149E+03 0.188E+01 -.184E+01 -.270E+01 0.192E-03 0.286E-05 -.289E-03
-.468E+02 -.144E+03 0.548E+02 0.478E+02 0.148E+03 -.553E+02 -.102E+01 -.419E+01 0.463E+00 -.585E-04 -.362E-03 0.401E-04
0.895E+01 0.433E+02 -.260E+02 -.892E+01 -.460E+02 0.277E+02 -.321E-01 0.264E+01 -.176E+01 -.244E-04 -.524E-04 -.173E-04
0.451E+02 0.154E+02 0.271E+02 -.475E+02 -.153E+02 -.290E+02 0.246E+01 -.715E-01 0.196E+01 -.384E-04 -.436E-04 0.216E-04
-.323E+02 0.245E+02 0.375E+02 0.337E+02 -.260E+02 -.400E+02 -.140E+01 0.142E+01 0.251E+01 0.566E-04 -.786E-04 -.200E-04
-.454E+02 0.231E+01 -.282E+02 0.474E+02 -.186E+01 0.305E+02 -.202E+01 -.391E+00 -.235E+01 0.538E-04 -.350E-04 -.112E-04
0.494E+02 -.604E+01 -.162E+02 -.524E+02 0.602E+01 0.164E+02 0.312E+01 -.211E-01 -.196E+00 -.217E-04 -.324E-04 0.348E-05
-.835E+01 -.174E+02 -.473E+02 0.970E+01 0.182E+02 0.500E+02 -.138E+01 -.897E+00 -.271E+01 0.163E-04 0.162E-04 0.115E-05
0.252E+02 -.307E+02 0.240E+02 -.280E+02 0.319E+02 -.246E+02 0.281E+01 -.127E+01 0.504E+00 0.670E-04 0.470E-04 0.444E-04
-.265E+02 -.216E+02 0.331E+02 0.285E+02 0.224E+02 -.355E+02 -.183E+01 -.801E+00 0.237E+01 -.718E-06 0.724E-04 0.513E-05
-.281E+02 -.293E+02 -.236E+02 0.293E+02 0.304E+02 0.263E+02 -.116E+01 -.109E+01 -.268E+01 -.538E-04 0.512E-04 -.475E-04
0.299E+02 -.103E+03 -.188E+01 -.319E+02 0.112E+03 0.176E+01 0.187E+01 -.835E+01 0.154E+00 0.129E-03 -.245E-03 -.202E-04
-----------------------------------------------------------------------------------------------
0.169E+02 -.357E+02 -.241E+02 0.462E-13 0.128E-12 0.990E-13 -.169E+02 0.357E+02 0.242E+02 0.741E-03 -.823E-03 -.851E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66611 2.37605 4.85445 -0.005785 0.004969 -0.024093
5.26430 4.80931 3.85258 -0.013078 0.081245 -0.018138
3.24863 3.63795 6.76958 -0.094930 0.050541 0.045917
3.19420 6.12336 5.88542 0.032992 -0.567884 0.175125
3.28992 2.35634 5.74483 -0.014549 0.054109 0.024763
5.86831 3.37413 4.34665 0.079041 -0.022587 -0.050129
2.69932 5.14024 7.13420 0.050796 0.145079 -0.142011
5.36575 6.45731 3.81151 -0.083560 -0.044013 -0.022068
3.29919 1.11659 6.56454 -0.004819 -0.022685 0.004211
2.11964 2.39073 4.82177 -0.008631 0.013435 0.020094
6.52012 2.71493 3.18918 0.023811 -0.063499 -0.041400
6.83378 3.56994 5.46828 -0.023827 0.056260 0.000319
1.20836 5.14859 7.23198 0.057249 -0.044317 0.023378
3.33884 5.56207 8.41005 -0.041674 -0.050334 0.030056
4.03226 7.07053 3.56766 -0.002353 -0.046495 -0.068767
6.25334 6.83909 2.67863 0.114165 0.014227 -0.048008
5.92958 6.98015 5.08461 0.080060 0.039675 0.054275
2.96921 7.05788 5.89466 -0.144906 0.402274 0.036475
-----------------------------------------------------------------------------------
total drift: 0.025301 -0.023569 0.005317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3378941243 eV
energy without entropy= -90.3636949135 energy(sigma->0) = -90.34649439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.216
2 1.233 2.977 0.005 4.214
3 1.234 2.979 0.005 4.217
4 1.243 2.955 0.010 4.209
5 0.671 0.958 0.309 1.938
6 0.671 0.961 0.311 1.943
7 0.673 0.956 0.296 1.925
8 0.686 0.975 0.204 1.866
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.369
User time (sec): 158.101
System time (sec): 1.268
Elapsed time (sec): 159.677
Maximum memory used (kb): 891216.
Average memory used (kb): N/A
Minor page faults: 148538
Major page faults: 0
Voluntary context switches: 5741