./iterations/neb0_image01_iter218_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 06:40:12
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 0.463 0.258 0.478- 5 1.64 6 1.64
2 0.556 0.477 0.350- 6 1.64 8 1.65
3 0.323 0.373 0.678- 5 1.64 7 1.65
4 0.270 0.637 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.641 0.360- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.330 0.122 0.644- 5 1.49
10 0.210 0.260 0.478- 5 1.49
11 0.665 0.250 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.323 0.543 0.862- 7 1.49
15 0.405 0.679 0.311- 8 1.48
16 0.645 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.358 0.676 0.612- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463266860 0.257548360 0.478327350
0.556174630 0.477185330 0.350135180
0.322809140 0.373280250 0.678245720
0.269628290 0.637143050 0.626272670
0.327173330 0.250550440 0.569364030
0.596729720 0.337401400 0.426281030
0.254385810 0.512691530 0.733491750
0.539329610 0.640670660 0.359962920
0.329652990 0.122188090 0.644351340
0.209792100 0.259500790 0.478049800
0.665141840 0.250376270 0.327594970
0.683654760 0.369480840 0.543017810
0.107849360 0.494062300 0.750182210
0.323222590 0.542888470 0.861955070
0.404532130 0.679195130 0.311370590
0.644801410 0.707276410 0.277871620
0.554035260 0.685344980 0.502814940
0.357906070 0.675733500 0.611768890
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)
0.46326686 0.25754836 0.47832735
0.55617463 0.47718533 0.35013518
0.32280914 0.37328025 0.67824572
0.26962829 0.63714305 0.62627267
0.32717333 0.25055044 0.56936403
0.59672972 0.33740140 0.42628103
0.25438581 0.51269153 0.73349175
0.53932961 0.64067066 0.35996292
0.32965299 0.12218809 0.64435134
0.20979210 0.25950079 0.47804980
0.66514184 0.25037627 0.32759497
0.68365476 0.36948084 0.54301781
0.10784936 0.49406230 0.75018221
0.32322259 0.54288847 0.86195507
0.40453213 0.67919513 0.31137059
0.64480141 0.70727641 0.27787162
0.55403526 0.68534498 0.50281494
0.35790607 0.67573350 0.61176889
position of ions in cartesian coordinates (Angst):
4.63266860 2.57548360 4.78327350
5.56174630 4.77185330 3.50135180
3.22809140 3.73280250 6.78245720
2.69628290 6.37143050 6.26272670
3.27173330 2.50550440 5.69364030
5.96729720 3.37401400 4.26281030
2.54385810 5.12691530 7.33491750
5.39329610 6.40670660 3.59962920
3.29652990 1.22188090 6.44351340
2.09792100 2.59500790 4.78049800
6.65141840 2.50376270 3.27594970
6.83654760 3.69480840 5.43017810
1.07849360 4.94062300 7.50182210
3.23222590 5.42888470 8.61955070
4.04532130 6.79195130 3.11370590
6.44801410 7.07276410 2.77871620
5.54035260 6.85344980 5.02814940
3.57906070 6.75733500 6.11768890
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654722E+03 (-0.1429817E+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 = 834.82020369
-Hartree energ DENC = -2629.52984645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00141743
eigenvalues EBANDS = -272.38365436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.47222955 eV
energy without entropy = 365.47081213 energy(sigma->0) = 365.47175708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3622520E+03 (-0.3492018E+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 = 834.82020369
-Hartree energ DENC = -2629.52984645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00238644
eigenvalues EBANDS = -634.63660983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22024309 eV
energy without entropy = 3.21785665 energy(sigma->0) = 3.21944761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9864308E+02 (-0.9829826E+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 = 834.82020369
-Hartree energ DENC = -2629.52984645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02095017
eigenvalues EBANDS = -733.29824922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42283257 eV
energy without entropy = -95.44378274 energy(sigma->0) = -95.42981596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4797768E+01 (-0.4786058E+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 = 834.82020369
-Hartree energ DENC = -2629.52984645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03090256
eigenvalues EBANDS = -738.10596946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22060041 eV
energy without entropy = -100.25150297 energy(sigma->0) = -100.23090127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9594978E-01 (-0.9590306E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6712123 magnetization
Broyden mixing:
rms(total) = 0.22204E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.27305E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2629.52984645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03047565
eigenvalues EBANDS = -738.20149233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31655020 eV
energy without entropy = -100.34702585 energy(sigma->0) = -100.32670875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8622796E+01 (-0.3096812E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1077512 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.12992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2732.46251558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60840885
PAW double counting = 3103.85552163 -3042.26805463
entropy T*S EENTRO = 0.02311562
eigenvalues EBANDS = -631.90558511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69375433 eV
energy without entropy = -91.71686995 energy(sigma->0) = -91.70145954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8047887E+00 (-0.1822796E+00)
number of electron 49.9999970 magnetization
augmentation part 2.0214241 magnetization
Broyden mixing:
rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00
rms(prec ) = 0.58922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1404 1.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2758.46537215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69233858
PAW double counting = 4724.70704426 -4663.22781134
entropy T*S EENTRO = 0.02096138
eigenvalues EBANDS = -607.07148127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88896566 eV
energy without entropy = -90.90992703 energy(sigma->0) = -90.89595278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3764561E+00 (-0.5541465E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0445014 magnetization
Broyden mixing:
rms(total) = 0.16715E+00 rms(broyden)= 0.16714E+00
rms(prec ) = 0.22640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2033 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2773.33263866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93240758
PAW double counting = 5441.15529407 -5379.67746533
entropy T*S EENTRO = 0.01916999
eigenvalues EBANDS = -593.06463211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51250958 eV
energy without entropy = -90.53167957 energy(sigma->0) = -90.51889958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8254770E-01 (-0.1327925E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0477220 magnetization
Broyden mixing:
rms(total) = 0.42278E-01 rms(broyden)= 0.42256E-01
rms(prec ) = 0.83344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
2.3939 1.1076 1.1076 1.5333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2789.14426471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95895095
PAW double counting = 5748.14199098 -5686.71972139
entropy T*S EENTRO = 0.01832631
eigenvalues EBANDS = -578.14059890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42996189 eV
energy without entropy = -90.44828819 energy(sigma->0) = -90.43607066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4575000E-02 (-0.4703412E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0366188 magnetization
Broyden mixing:
rms(total) = 0.32112E-01 rms(broyden)= 0.32098E-01
rms(prec ) = 0.53544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.2910 2.2910 0.9203 1.1252 1.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2797.90740551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33403802
PAW double counting = 5786.04786657 -5724.64045720
entropy T*S EENTRO = 0.01780236
eigenvalues EBANDS = -569.73258601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42538689 eV
energy without entropy = -90.44318925 energy(sigma->0) = -90.43132101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4017003E-02 (-0.7440375E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0398169 magnetization
Broyden mixing:
rms(total) = 0.12358E-01 rms(broyden)= 0.12356E-01
rms(prec ) = 0.30675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
2.6686 1.9473 1.0077 1.2316 1.2292 1.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2798.53637139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26457710
PAW double counting = 5728.97384988 -5667.53158550
entropy T*S EENTRO = 0.01746465
eigenvalues EBANDS = -569.07269351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42940389 eV
energy without entropy = -90.44686854 energy(sigma->0) = -90.43522544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3525720E-02 (-0.6882222E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0440666 magnetization
Broyden mixing:
rms(total) = 0.13547E-01 rms(broyden)= 0.13537E-01
rms(prec ) = 0.23282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.6019 2.6019 0.9528 1.1213 1.1213 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2800.95584916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33934918
PAW double counting = 5730.26983490 -5668.81614984
entropy T*S EENTRO = 0.01705667
eigenvalues EBANDS = -566.74252624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43292961 eV
energy without entropy = -90.44998628 energy(sigma->0) = -90.43861517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2377946E-02 (-0.1762482E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0419532 magnetization
Broyden mixing:
rms(total) = 0.74771E-02 rms(broyden)= 0.74752E-02
rms(prec ) = 0.14495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
3.2501 2.5694 1.9406 0.9258 1.0850 1.0850 1.0965 1.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2801.89154103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33603509
PAW double counting = 5715.45157062 -5653.99741799
entropy T*S EENTRO = 0.01702133
eigenvalues EBANDS = -565.80633045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43530756 eV
energy without entropy = -90.45232888 energy(sigma->0) = -90.44098133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3116864E-02 (-0.1425489E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0405815 magnetization
Broyden mixing:
rms(total) = 0.67510E-02 rms(broyden)= 0.67479E-02
rms(prec ) = 0.10001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
4.3598 2.4162 2.4162 1.1467 1.1467 1.0643 0.8875 0.9515 0.9515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.29398530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36966260
PAW double counting = 5723.95453330 -5662.50053919
entropy T*S EENTRO = 0.01685107
eigenvalues EBANDS = -564.44030179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43842442 eV
energy without entropy = -90.45527550 energy(sigma->0) = -90.44404145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1705049E-02 (-0.3159393E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0396678 magnetization
Broyden mixing:
rms(total) = 0.54657E-02 rms(broyden)= 0.54648E-02
rms(prec ) = 0.77423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
4.9371 2.5428 2.4674 1.0648 1.0648 1.2617 1.0856 1.0856 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.81441892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38461329
PAW double counting = 5727.94508643 -5666.49348656
entropy T*S EENTRO = 0.01674288
eigenvalues EBANDS = -563.93402147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44012947 eV
energy without entropy = -90.45687235 energy(sigma->0) = -90.44571043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1396557E-02 (-0.1047085E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0419201 magnetization
Broyden mixing:
rms(total) = 0.36997E-02 rms(broyden)= 0.36938E-02
rms(prec ) = 0.51757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
6.0049 2.9125 2.5638 1.8182 1.0179 1.0179 1.1152 1.1152 0.9752 0.9752
0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.71843558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36882076
PAW double counting = 5721.68343493 -5660.22727690
entropy T*S EENTRO = 0.01671050
eigenvalues EBANDS = -564.02013461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44152603 eV
energy without entropy = -90.45823653 energy(sigma->0) = -90.44709619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.7883305E-03 (-0.1349376E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0419126 magnetization
Broyden mixing:
rms(total) = 0.33011E-02 rms(broyden)= 0.33009E-02
rms(prec ) = 0.41198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8795
6.5007 3.0943 2.3455 2.3455 1.0357 1.0357 1.1402 1.1402 1.0075 1.0075
1.0146 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.76450456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36671858
PAW double counting = 5722.52563420 -5661.07004203
entropy T*S EENTRO = 0.01672873
eigenvalues EBANDS = -563.97220417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44231436 eV
energy without entropy = -90.45904309 energy(sigma->0) = -90.44789060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3271205E-03 (-0.1032904E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0417608 magnetization
Broyden mixing:
rms(total) = 0.15241E-02 rms(broyden)= 0.15231E-02
rms(prec ) = 0.19537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
6.9863 3.5945 2.5055 2.3425 1.7112 1.0598 1.0598 1.1304 1.1304 0.9875
0.9875 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.71692125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36273803
PAW double counting = 5723.44830071 -5661.99204993
entropy T*S EENTRO = 0.01671738
eigenvalues EBANDS = -564.01678129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44264148 eV
energy without entropy = -90.45935885 energy(sigma->0) = -90.44821394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1513613E-03 (-0.6832513E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0410652 magnetization
Broyden mixing:
rms(total) = 0.90269E-03 rms(broyden)= 0.90125E-03
rms(prec ) = 0.11242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9257
7.1958 3.9892 2.6482 2.1674 1.8602 1.0465 1.0465 1.1135 1.1135 1.0839
1.0839 0.9795 0.8450 0.7870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.78065388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36739074
PAW double counting = 5726.83171528 -5665.37661969
entropy T*S EENTRO = 0.01671075
eigenvalues EBANDS = -563.95669092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44279284 eV
energy without entropy = -90.45950359 energy(sigma->0) = -90.44836309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3421737E-04 (-0.4624383E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0410488 magnetization
Broyden mixing:
rms(total) = 0.94510E-03 rms(broyden)= 0.94501E-03
rms(prec ) = 0.11498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
7.5543 4.1275 2.5323 2.3312 2.3312 1.0778 1.0778 1.3280 1.1250 1.1250
1.1000 1.1000 0.9225 0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.77698213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36731616
PAW double counting = 5726.50531714 -5665.05030856
entropy T*S EENTRO = 0.01672073
eigenvalues EBANDS = -563.96024529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44282706 eV
energy without entropy = -90.45954779 energy(sigma->0) = -90.44840063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3893993E-04 (-0.8006314E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0410870 magnetization
Broyden mixing:
rms(total) = 0.57099E-03 rms(broyden)= 0.57088E-03
rms(prec ) = 0.72514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
7.5828 4.2942 2.7866 2.7866 2.1115 1.0708 1.0708 1.4478 1.0555 1.0555
1.1074 1.1074 0.9222 0.8281 0.8281 0.7502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.76381894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36688931
PAW double counting = 5725.12248207 -5663.66746209
entropy T*S EENTRO = 0.01672640
eigenvalues EBANDS = -563.97303763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44286600 eV
energy without entropy = -90.45959240 energy(sigma->0) = -90.44844146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6335893E-05 (-0.6235428E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0410870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.82020369
-Hartree energ DENC = -2803.75152919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36616713
PAW double counting = 5724.75708704 -5663.30184297
entropy T*S EENTRO = 0.01671748
eigenvalues EBANDS = -563.98482671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44287233 eV
energy without entropy = -90.45958981 energy(sigma->0) = -90.44844483
--------------------------------------------------------------------------------------------------------
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 -79.6989 2 -79.7390 3 -79.6424 4 -79.6195 5 -93.1037
6 -93.1337 7 -92.9572 8 -92.9104 9 -39.6383 10 -39.6293
11 -39.6771 12 -39.6541 13 -39.6116 14 -39.5656 15 -39.8403
16 -39.8258 17 -39.9569 18 -43.8689
E-fermi : -5.8103 XC(G=0): -2.6593 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1980 2.00000
2 -24.0172 2.00000
3 -23.6766 2.00000
4 -23.3434 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
13.683 -16.765 -0.035 -0.019 0.001 0.045 0.024 -0.002
-16.765 20.572 0.045 0.024 -0.002 -0.057 -0.031 0.002
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-0.019 0.024 0.016 -10.258 0.066 -0.022 12.672 -0.089
0.001 -0.002 -0.039 0.066 -10.346 0.053 -0.089 12.789
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0.024 -0.031 -0.022 12.672 -0.089 0.029 -15.573 0.119
-0.002 0.002 0.053 -0.089 12.789 -0.071 0.119 -15.731
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.122 0.065 -0.005 0.049 0.026 -0.002
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-0.002 -0.001 0.054 -0.091 0.413 0.015 -0.026 0.077
------------------------ 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 -10.39591 857.59030 -12.37622 -42.28087 -75.97695 -601.52014
Hartree 717.13572 1313.30639 773.30813 -46.63903 -39.97762 -425.36468
E(xc) -204.08873 -203.58347 -204.36890 0.07029 -0.07543 -0.37390
Local -1280.22124 -2729.78513 -1354.45339 95.70902 111.29035 1011.08331
n-local 17.07414 16.48960 16.04818 0.33895 -0.67473 -0.22869
augment 6.83219 6.77256 8.13401 -0.49998 0.31456 0.64895
Kinetic 742.97064 728.68002 763.05801 -6.74963 5.01993 15.82312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1601329 -2.9966823 -3.1171339 -0.0512611 -0.0798939 0.0679819
in kB -5.0630933 -4.8012165 -4.9942012 -0.0821294 -0.1280042 0.1089190
external PRESSURE = -4.9528370 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.163E+03 0.559E+02 0.277E+02 -.178E+03 -.638E+02 -.508E+00 0.145E+02 0.780E+01 -.200E-03 -.692E-03 0.230E-03
-.530E+02 -.348E+02 0.143E+03 0.485E+02 0.294E+02 -.160E+03 0.451E+01 0.535E+01 0.172E+02 0.587E-03 0.204E-03 -.826E-03
0.134E+02 0.590E+02 -.135E+03 -.114E+01 -.617E+02 0.146E+03 -.123E+02 0.276E+01 -.112E+02 0.618E-04 -.309E-03 0.434E-03
0.102E+03 -.163E+03 0.271E+02 -.135E+03 0.172E+03 -.424E+02 0.336E+02 -.879E+01 0.152E+02 -.149E-02 0.102E-02 0.336E-04
0.107E+03 0.135E+03 0.924E+00 -.109E+03 -.137E+03 -.121E+01 0.281E+01 0.235E+01 0.314E+00 -.434E-03 -.317E-03 0.464E-03
-.156E+03 0.662E+02 0.153E+02 0.159E+03 -.672E+02 -.146E+02 -.378E+01 0.982E+00 -.675E+00 0.381E-03 0.239E-03 -.222E-03
0.848E+02 -.309E+02 -.142E+03 -.862E+02 0.324E+02 0.145E+03 0.144E+01 -.155E+01 -.254E+01 -.179E-03 0.101E-02 -.515E-03
-.205E+02 -.144E+03 0.392E+02 0.199E+02 0.147E+03 -.393E+02 0.696E+00 -.311E+01 0.124E+00 0.144E-03 -.127E-04 -.268E-03
0.801E+01 0.444E+02 -.229E+02 -.796E+01 -.472E+02 0.245E+02 -.537E-01 0.275E+01 -.161E+01 -.702E-04 -.146E-03 0.963E-04
0.441E+02 0.133E+02 0.275E+02 -.466E+02 -.131E+02 -.295E+02 0.248E+01 -.187E+00 0.195E+01 -.112E-03 -.511E-04 0.468E-04
-.321E+02 0.305E+02 0.308E+02 0.336E+02 -.324E+02 -.329E+02 -.149E+01 0.189E+01 0.215E+01 0.974E-04 -.105E-03 -.137E-03
-.417E+02 -.591E+00 -.306E+02 0.435E+02 0.126E+01 0.331E+02 -.184E+01 -.664E+00 -.246E+01 0.134E-03 0.198E-04 0.138E-03
0.483E+02 0.136E+01 -.183E+02 -.514E+02 -.173E+01 0.186E+02 0.315E+01 0.387E+00 -.364E+00 -.912E-04 0.562E-04 0.152E-04
-.101E+02 -.128E+02 -.461E+02 0.116E+02 0.134E+02 0.488E+02 -.145E+01 -.630E+00 -.273E+01 0.167E-04 0.868E-04 0.957E-04
0.289E+02 -.238E+02 0.236E+02 -.319E+02 0.246E+02 -.247E+02 0.290E+01 -.817E+00 0.104E+01 -.579E-04 0.651E-04 -.781E-04
-.281E+02 -.268E+02 0.240E+02 0.303E+02 0.282E+02 -.257E+02 -.220E+01 -.139E+01 0.172E+01 0.621E-04 0.727E-04 -.108E-03
-.171E+02 -.285E+02 -.248E+02 0.175E+02 0.294E+02 0.275E+02 -.377E+00 -.899E+00 -.279E+01 0.272E-04 0.106E-03 0.117E-03
-.710E+02 -.567E+02 0.824E+01 0.782E+02 0.601E+02 -.960E+01 -.730E+01 -.341E+01 0.139E+01 -.900E-03 -.228E-03 0.183E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.953E+01 -.246E+02 0.000E+00 -.355E-13 -.178E-14 0.203E+02 0.952E+01 0.246E+02 -.202E-02 0.102E-02 -.299E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63267 2.57548 4.78327 0.075454 0.028110 -0.032232
5.56175 4.77185 3.50135 0.004511 0.008199 0.003761
3.22809 3.73280 6.78246 0.001245 -0.007637 -0.001764
2.69628 6.37143 6.26273 0.100117 0.094434 -0.068010
3.27173 2.50550 5.69364 -0.026434 0.014310 0.027742
5.96730 3.37401 4.26281 -0.030461 0.002911 0.006124
2.54386 5.12692 7.33492 -0.000032 -0.100035 0.045382
5.39330 6.40671 3.59963 0.106894 -0.009470 0.014888
3.29653 1.22188 6.44351 -0.006421 -0.000257 -0.008227
2.09792 2.59501 4.78050 -0.014763 -0.009544 0.010020
6.65142 2.50376 3.27595 -0.005259 -0.016377 -0.006834
6.83655 3.69481 5.43018 0.001550 0.003087 0.016691
1.07849 4.94062 7.50182 0.016484 0.014047 -0.022191
3.23223 5.42888 8.61955 0.001545 0.012736 0.011926
4.04532 6.79195 3.11371 -0.077858 0.024380 -0.041227
6.44801 7.07276 2.77872 -0.035220 -0.021130 0.042616
5.54035 6.85345 5.02815 -0.017806 -0.001194 -0.025451
3.57906 6.75733 6.11769 -0.093548 -0.036571 0.026787
-----------------------------------------------------------------------------------
total drift: 0.025038 -0.003205 -0.001922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4428723323 eV
energy without entropy= -90.4595898139 energy(sigma->0) = -90.44844483
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.944 0.010 4.200
5 0.671 0.957 0.309 1.937
6 0.670 0.957 0.308 1.936
7 0.675 0.961 0.301 1.937
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.968
User time (sec): 159.076
System time (sec): 0.892
Elapsed time (sec): 160.444
Maximum memory used (kb): 888616.
Average memory used (kb): N/A
Minor page faults: 163676
Major page faults: 0
Voluntary context switches: 4341