iterations/neb0_image09_iter201_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 05:52:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 5 1.64 6 1.65
2 0.569 0.452 0.402- 6 1.64 8 1.64
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.301 0.556- 6 1.49
13 0.154 0.542 0.659- 7 1.49
14 0.357 0.568 0.798- 7 1.49
15 0.318 0.909 0.428- 18 0.75
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.285 0.857 0.471- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471864610 0.215830890 0.493981600
0.569212370 0.451809930 0.402223060
0.322929040 0.349375640 0.676987320
0.375072010 0.578079320 0.543407870
0.333395170 0.215038160 0.581727150
0.605898050 0.297565030 0.444651450
0.299611250 0.512060860 0.673135780
0.511318760 0.597349640 0.452474850
0.335014730 0.096756240 0.671470270
0.218328170 0.212344230 0.486933580
0.659411060 0.229196510 0.324314370
0.704917160 0.300824720 0.556053690
0.154433970 0.541784240 0.659443200
0.356707070 0.568286430 0.798481260
0.317885180 0.908633570 0.428497000
0.474115620 0.674601870 0.331532930
0.615087230 0.666346910 0.534371370
0.284884670 0.856633760 0.471370910
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)
0.47186461 0.21583089 0.49398160
0.56921237 0.45180993 0.40222306
0.32292904 0.34937564 0.67698732
0.37507201 0.57807932 0.54340787
0.33339517 0.21503816 0.58172715
0.60589805 0.29756503 0.44465145
0.29961125 0.51206086 0.67313578
0.51131876 0.59734964 0.45247485
0.33501473 0.09675624 0.67147027
0.21832817 0.21234423 0.48693358
0.65941106 0.22919651 0.32431437
0.70491716 0.30082472 0.55605369
0.15443397 0.54178424 0.65944320
0.35670707 0.56828643 0.79848126
0.31788518 0.90863357 0.42849700
0.47411562 0.67460187 0.33153293
0.61508723 0.66634691 0.53437137
0.28488467 0.85663376 0.47137091
position of ions in cartesian coordinates (Angst):
4.71864610 2.15830890 4.93981600
5.69212370 4.51809930 4.02223060
3.22929040 3.49375640 6.76987320
3.75072010 5.78079320 5.43407870
3.33395170 2.15038160 5.81727150
6.05898050 2.97565030 4.44651450
2.99611250 5.12060860 6.73135780
5.11318760 5.97349640 4.52474850
3.35014730 0.96756240 6.71470270
2.18328170 2.12344230 4.86933580
6.59411060 2.29196510 3.24314370
7.04917160 3.00824720 5.56053690
1.54433970 5.41784240 6.59443200
3.56707070 5.68286430 7.98481260
3.17885180 9.08633570 4.28497000
4.74115620 6.74601870 3.31532930
6.15087230 6.66346910 5.34371370
2.84884670 8.56633760 4.71370910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4062 (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) : 0.3740272E+03 (-0.1428053E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -2859.04913710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04438182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01978811
eigenvalues EBANDS = -267.16941987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.02716386 eV
energy without entropy = 374.00737575 energy(sigma->0) = 374.02056783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707747E+03 (-0.3581067E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -2859.04913710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04438182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147023
eigenvalues EBANDS = -637.92579479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25247106 eV
energy without entropy = 3.25100083 energy(sigma->0) = 3.25198099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9998346E+02 (-0.9965300E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -2859.04913710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04438182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01453506
eigenvalues EBANDS = -737.92231580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73098511 eV
energy without entropy = -96.74552017 energy(sigma->0) = -96.73583013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532891E+01 (-0.4522373E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -2859.04913710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04438182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01819550
eigenvalues EBANDS = -742.45886726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26387613 eV
energy without entropy = -101.28207164 energy(sigma->0) = -101.26994130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8876856E-01 (-0.8872715E-01)
number of electron 49.9999958 magnetization
augmentation part 2.7014219 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27730E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -2859.04913710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04438182
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01783205
eigenvalues EBANDS = -742.54727237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35264469 eV
energy without entropy = -101.37047675 energy(sigma->0) = -101.35858871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8675047E+01 (-0.3100707E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1320984 magnetization
Broyden mixing:
rms(total) = 0.11902E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.13225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
1.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -2961.11515825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88759043
PAW double counting = 3154.68936192 -3093.08220238
entropy T*S EENTRO = 0.01800310
eigenvalues EBANDS = -637.16707637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67759744 eV
energy without entropy = -92.69560054 energy(sigma->0) = -92.68359847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8679268E+00 (-0.1718133E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0465815 magnetization
Broyden mixing:
rms(total) = 0.47946E+00 rms(broyden)= 0.47939E+00
rms(prec ) = 0.58319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1122 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -2987.41827278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06557252
PAW double counting = 4867.04631868 -4805.56312931
entropy T*S EENTRO = 0.01577829
eigenvalues EBANDS = -612.04782211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80967060 eV
energy without entropy = -91.82544890 energy(sigma->0) = -91.81493003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3757340E+00 (-0.5422068E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0651750 magnetization
Broyden mixing:
rms(total) = 0.16289E+00 rms(broyden)= 0.16288E+00
rms(prec ) = 0.22175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1949 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3003.06359604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37215770
PAW double counting = 5635.81460562 -5574.34387269
entropy T*S EENTRO = 0.01438633
eigenvalues EBANDS = -597.31950160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43393657 eV
energy without entropy = -91.44832290 energy(sigma->0) = -91.43873201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8141076E-01 (-0.1312996E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0674063 magnetization
Broyden mixing:
rms(total) = 0.42323E-01 rms(broyden)= 0.42302E-01
rms(prec ) = 0.85064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
2.4349 1.0960 1.0960 1.6845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3018.79287813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37660089
PAW double counting = 5936.75220148 -5875.33432231
entropy T*S EENTRO = 0.01436979
eigenvalues EBANDS = -582.46038163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35252581 eV
energy without entropy = -91.36689560 energy(sigma->0) = -91.35731574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8255857E-02 (-0.4437126E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0568355 magnetization
Broyden mixing:
rms(total) = 0.29966E-01 rms(broyden)= 0.29954E-01
rms(prec ) = 0.52793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
2.4751 2.4751 0.9480 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3028.62186363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76243428
PAW double counting = 5948.30770504 -5886.90490182
entropy T*S EENTRO = 0.01474922
eigenvalues EBANDS = -572.99427717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34426995 eV
energy without entropy = -91.35901917 energy(sigma->0) = -91.34918636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4435941E-02 (-0.1206787E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0637763 magnetization
Broyden mixing:
rms(total) = 0.13438E-01 rms(broyden)= 0.13430E-01
rms(prec ) = 0.29276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.7941 1.9304 1.9304 0.9510 1.1613 1.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3029.83677099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67334523
PAW double counting = 5870.51480698 -5809.06604385
entropy T*S EENTRO = 0.01468052
eigenvalues EBANDS = -571.74060789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34870589 eV
energy without entropy = -91.36338641 energy(sigma->0) = -91.35359940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3174955E-02 (-0.2856689E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0643449 magnetization
Broyden mixing:
rms(total) = 0.10887E-01 rms(broyden)= 0.10886E-01
rms(prec ) = 0.19097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7689
3.5593 2.5352 2.0192 0.9866 0.9866 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3032.82476892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77051676
PAW double counting = 5886.05907040 -5824.60675066
entropy T*S EENTRO = 0.01464043
eigenvalues EBANDS = -568.85647297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35188085 eV
energy without entropy = -91.36652128 energy(sigma->0) = -91.35676099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3503662E-02 (-0.1345170E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0621446 magnetization
Broyden mixing:
rms(total) = 0.43298E-02 rms(broyden)= 0.43271E-02
rms(prec ) = 0.88803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
4.2428 2.5291 2.1584 1.4274 0.9475 1.0644 1.1699 1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3034.40593336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78531094
PAW double counting = 5886.09147957 -5824.63992586
entropy T*S EENTRO = 0.01468427
eigenvalues EBANDS = -567.29288419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35538451 eV
energy without entropy = -91.37006878 energy(sigma->0) = -91.36027927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3400742E-02 (-0.7115257E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0616208 magnetization
Broyden mixing:
rms(total) = 0.35410E-02 rms(broyden)= 0.35384E-02
rms(prec ) = 0.57344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
5.3758 2.6446 2.2951 1.4885 0.9227 1.0869 1.0869 1.0613 1.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.03042546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79086389
PAW double counting = 5892.16774473 -5830.71745203
entropy T*S EENTRO = 0.01472084
eigenvalues EBANDS = -566.67612134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35878525 eV
energy without entropy = -91.37350609 energy(sigma->0) = -91.36369220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1179293E-02 (-0.1263916E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0612064 magnetization
Broyden mixing:
rms(total) = 0.33645E-02 rms(broyden)= 0.33641E-02
rms(prec ) = 0.48298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
6.0826 2.7916 2.2601 1.9402 0.9525 0.9525 1.1315 1.1315 1.2278 1.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.21273238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79544599
PAW double counting = 5893.90981100 -5832.46092904
entropy T*S EENTRO = 0.01470297
eigenvalues EBANDS = -566.49814719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35996455 eV
energy without entropy = -91.37466752 energy(sigma->0) = -91.36486554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1469819E-02 (-0.4010197E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0623150 magnetization
Broyden mixing:
rms(total) = 0.21805E-02 rms(broyden)= 0.21775E-02
rms(prec ) = 0.30427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
6.8953 3.2156 2.5523 1.9837 1.1605 1.1605 0.9546 0.9546 1.1898 1.0550
1.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.08845976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78221724
PAW double counting = 5887.48441605 -5826.03293320
entropy T*S EENTRO = 0.01466906
eigenvalues EBANDS = -566.61322785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36143437 eV
energy without entropy = -91.37610342 energy(sigma->0) = -91.36632405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3427927E-03 (-0.8046693E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0623390 magnetization
Broyden mixing:
rms(total) = 0.12469E-02 rms(broyden)= 0.12463E-02
rms(prec ) = 0.16546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
7.0103 3.3142 2.5539 2.1175 1.4985 1.0240 1.0240 1.1424 1.1424 0.9408
0.9408 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.10299501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78253321
PAW double counting = 5888.87235854 -5827.42152149
entropy T*S EENTRO = 0.01468800
eigenvalues EBANDS = -566.59872452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36177716 eV
energy without entropy = -91.37646516 energy(sigma->0) = -91.36667316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2179432E-03 (-0.3440424E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0622919 magnetization
Broyden mixing:
rms(total) = 0.96023E-03 rms(broyden)= 0.95988E-03
rms(prec ) = 0.12134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
7.2608 4.0030 2.5809 2.4023 1.7842 1.1590 1.1590 1.0934 1.0934 0.9252
0.9252 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.06651508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78074455
PAW double counting = 5887.95687376 -5826.50583782
entropy T*S EENTRO = 0.01468904
eigenvalues EBANDS = -566.63383366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36199510 eV
energy without entropy = -91.37668414 energy(sigma->0) = -91.36689145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1253853E-03 (-0.1429618E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0621092 magnetization
Broyden mixing:
rms(total) = 0.44268E-03 rms(broyden)= 0.44249E-03
rms(prec ) = 0.58944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0450
7.6095 4.3657 2.7427 2.4063 1.9270 1.0010 1.0010 1.1791 1.1791 1.1500
1.1500 0.9659 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.07351969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78154804
PAW double counting = 5888.80934028 -5827.35866059
entropy T*S EENTRO = 0.01469228
eigenvalues EBANDS = -566.62740492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36212049 eV
energy without entropy = -91.37681277 energy(sigma->0) = -91.36701791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4096776E-04 (-0.7904349E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0619723 magnetization
Broyden mixing:
rms(total) = 0.20940E-03 rms(broyden)= 0.20908E-03
rms(prec ) = 0.28535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0560
7.7420 4.6686 2.6742 2.6742 1.9701 1.7491 0.9971 0.9971 1.1855 1.1855
1.1149 1.1149 0.9388 0.9388 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.08210899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78239429
PAW double counting = 5889.08146667 -5827.63090500
entropy T*S EENTRO = 0.01468878
eigenvalues EBANDS = -566.61958131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36216145 eV
energy without entropy = -91.37685024 energy(sigma->0) = -91.36705771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1751995E-04 (-0.4633305E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0620042 magnetization
Broyden mixing:
rms(total) = 0.25068E-03 rms(broyden)= 0.25052E-03
rms(prec ) = 0.31633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0462
7.9163 4.8701 2.8118 2.8118 2.1078 1.8420 1.0179 1.0179 1.1880 1.1880
1.1038 1.1038 0.9661 0.9661 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.07393305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78190680
PAW double counting = 5888.78986475 -5827.33911318
entropy T*S EENTRO = 0.01468642
eigenvalues EBANDS = -566.62747482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36217897 eV
energy without entropy = -91.37686539 energy(sigma->0) = -91.36707445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2940375E-05 (-0.7515999E-07)
number of electron 49.9999964 magnetization
augmentation part 2.0620042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.45673291
-Hartree energ DENC = -3035.07391234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78190270
PAW double counting = 5888.80525508 -5827.35450065
entropy T*S EENTRO = 0.01468764
eigenvalues EBANDS = -566.62749846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36218191 eV
energy without entropy = -91.37686955 energy(sigma->0) = -91.36707779
--------------------------------------------------------------------------------------------------------
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 -79.7045 2 -79.7243 3 -79.7018 4 -79.7366 5 -93.1386
6 -93.1484 7 -93.1434 8 -93.1761 9 -39.6743 10 -39.6494
11 -39.6983 12 -39.6451 13 -39.6792 14 -39.6820 15 -40.4287
16 -39.7027 17 -39.6925 18 -40.4314
E-fermi : -5.7209 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7956 2.00000
3 -23.7856 2.00000
4 -23.2418 2.00000
5 -14.2978 2.00000
6 -13.1039 2.00000
7 -13.0136 2.00000
8 -11.0679 2.00000
9 -10.2762 2.00000
10 -9.6510 2.00000
11 -9.3766 2.00000
12 -9.1774 2.00000
13 -9.1397 2.00000
14 -9.0561 2.00000
15 -8.7938 2.00000
16 -8.5092 2.00000
17 -8.1303 2.00000
18 -7.6701 2.00000
19 -7.6262 2.00000
20 -7.1697 2.00000
21 -6.9808 2.00000
22 -6.8505 2.00000
23 -6.2166 2.00255
24 -6.1713 2.00652
25 -5.8829 1.98515
26 0.1773 0.00000
27 0.3927 0.00000
28 0.5222 0.00000
29 0.5681 0.00000
30 0.7483 0.00000
31 1.2964 0.00000
32 1.4097 0.00000
33 1.4947 0.00000
34 1.5686 0.00000
35 1.7724 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3153 2.00000
2 -23.7960 2.00000
3 -23.7861 2.00000
4 -23.2424 2.00000
5 -14.2980 2.00000
6 -13.1044 2.00000
7 -13.0138 2.00000
8 -11.0685 2.00000
9 -10.2746 2.00000
10 -9.6533 2.00000
11 -9.3763 2.00000
12 -9.1786 2.00000
13 -9.1404 2.00000
14 -9.0565 2.00000
15 -8.7940 2.00000
16 -8.5097 2.00000
17 -8.1310 2.00000
18 -7.6707 2.00000
19 -7.6273 2.00000
20 -7.1709 2.00000
21 -6.9814 2.00000
22 -6.8515 2.00000
23 -6.2143 2.00268
24 -6.1707 2.00660
25 -5.8903 2.00229
26 0.3024 0.00000
27 0.3435 0.00000
28 0.5549 0.00000
29 0.6837 0.00000
30 0.7346 0.00000
31 0.9595 0.00000
32 1.4057 0.00000
33 1.5350 0.00000
34 1.6711 0.00000
35 1.6987 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7961 2.00000
3 -23.7861 2.00000
4 -23.2423 2.00000
5 -14.2975 2.00000
6 -13.1057 2.00000
7 -13.0141 2.00000
8 -11.0674 2.00000
9 -10.2511 2.00000
10 -9.6263 2.00000
11 -9.4608 2.00000
12 -9.2883 2.00000
13 -9.1531 2.00000
14 -8.9264 2.00000
15 -8.7323 2.00000
16 -8.5100 2.00000
17 -8.1607 2.00000
18 -7.6699 2.00000
19 -7.6264 2.00000
20 -7.1715 2.00000
21 -6.9801 2.00000
22 -6.8625 2.00000
23 -6.2176 2.00249
24 -6.1734 2.00626
25 -5.8798 1.97723
26 0.2670 0.00000
27 0.4404 0.00000
28 0.4941 0.00000
29 0.6491 0.00000
30 0.9364 0.00000
31 1.0650 0.00000
32 1.2862 0.00000
33 1.5013 0.00000
34 1.5979 0.00000
35 1.7124 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7960 2.00000
3 -23.7861 2.00000
4 -23.2423 2.00000
5 -14.2980 2.00000
6 -13.1043 2.00000
7 -13.0138 2.00000
8 -11.0684 2.00000
9 -10.2763 2.00000
10 -9.6515 2.00000
11 -9.3770 2.00000
12 -9.1779 2.00000
13 -9.1403 2.00000
14 -9.0570 2.00000
15 -8.7942 2.00000
16 -8.5088 2.00000
17 -8.1313 2.00000
18 -7.6707 2.00000
19 -7.6271 2.00000
20 -7.1710 2.00000
21 -6.9802 2.00000
22 -6.8513 2.00000
23 -6.2172 2.00251
24 -6.1730 2.00631
25 -5.8848 1.98979
26 0.2708 0.00000
27 0.4343 0.00000
28 0.5144 0.00000
29 0.6716 0.00000
30 0.7411 0.00000
31 0.8610 0.00000
32 1.3089 0.00000
33 1.5454 0.00000
34 1.6650 0.00000
35 1.7529 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3153 2.00000
2 -23.7959 2.00000
3 -23.7861 2.00000
4 -23.2423 2.00000
5 -14.2974 2.00000
6 -13.1059 2.00000
7 -13.0141 2.00000
8 -11.0673 2.00000
9 -10.2492 2.00000
10 -9.6282 2.00000
11 -9.4603 2.00000
12 -9.2882 2.00000
13 -9.1537 2.00000
14 -8.9264 2.00000
15 -8.7320 2.00000
16 -8.5098 2.00000
17 -8.1609 2.00000
18 -7.6699 2.00000
19 -7.6266 2.00000
20 -7.1718 2.00000
21 -6.9802 2.00000
22 -6.8623 2.00000
23 -6.2153 2.00262
24 -6.1716 2.00648
25 -5.8865 1.99376
26 0.3272 0.00000
27 0.5256 0.00000
28 0.5430 0.00000
29 0.6448 0.00000
30 0.9146 0.00000
31 1.0847 0.00000
32 1.2420 0.00000
33 1.4543 0.00000
34 1.5047 0.00000
35 1.5973 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7960 2.00000
3 -23.7862 2.00000
4 -23.2423 2.00000
5 -14.2975 2.00000
6 -13.1058 2.00000
7 -13.0140 2.00000
8 -11.0675 2.00000
9 -10.2509 2.00000
10 -9.6263 2.00000
11 -9.4607 2.00000
12 -9.2882 2.00000
13 -9.1537 2.00000
14 -8.9267 2.00000
15 -8.7322 2.00000
16 -8.5091 2.00000
17 -8.1612 2.00000
18 -7.6700 2.00000
19 -7.6265 2.00000
20 -7.1716 2.00000
21 -6.9790 2.00000
22 -6.8621 2.00000
23 -6.2175 2.00250
24 -6.1742 2.00616
25 -5.8809 1.98021
26 0.3585 0.00000
27 0.3941 0.00000
28 0.5626 0.00000
29 0.6975 0.00000
30 0.9255 0.00000
31 1.0322 0.00000
32 1.2492 0.00000
33 1.3742 0.00000
34 1.5350 0.00000
35 1.7302 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7961 2.00000
3 -23.7859 2.00000
4 -23.2424 2.00000
5 -14.2981 2.00000
6 -13.1044 2.00000
7 -13.0137 2.00000
8 -11.0685 2.00000
9 -10.2743 2.00000
10 -9.6531 2.00000
11 -9.3764 2.00000
12 -9.1787 2.00000
13 -9.1403 2.00000
14 -9.0571 2.00000
15 -8.7939 2.00000
16 -8.5086 2.00000
17 -8.1315 2.00000
18 -7.6706 2.00000
19 -7.6273 2.00000
20 -7.1714 2.00000
21 -6.9804 2.00000
22 -6.8511 2.00000
23 -6.2141 2.00269
24 -6.1716 2.00648
25 -5.8915 2.00483
26 0.2881 0.00000
27 0.4062 0.00000
28 0.5239 0.00000
29 0.7290 0.00000
30 0.8617 0.00000
31 1.0717 0.00000
32 1.1888 0.00000
33 1.4010 0.00000
34 1.6044 0.00000
35 1.7467 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7956 2.00000
3 -23.7857 2.00000
4 -23.2420 2.00000
5 -14.2973 2.00000
6 -13.1057 2.00000
7 -13.0138 2.00000
8 -11.0669 2.00000
9 -10.2487 2.00000
10 -9.6279 2.00000
11 -9.4597 2.00000
12 -9.2878 2.00000
13 -9.1540 2.00000
14 -8.9261 2.00000
15 -8.7317 2.00000
16 -8.5085 2.00000
17 -8.1610 2.00000
18 -7.6692 2.00000
19 -7.6260 2.00000
20 -7.1713 2.00000
21 -6.9788 2.00000
22 -6.8613 2.00000
23 -6.2146 2.00266
24 -6.1721 2.00641
25 -5.8869 1.99481
26 0.3513 0.00000
27 0.4861 0.00000
28 0.5548 0.00000
29 0.6685 0.00000
30 1.0222 0.00000
31 1.2126 0.00000
32 1.2442 0.00000
33 1.4303 0.00000
34 1.5442 0.00000
35 1.6284 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.038 -0.019 0.003 0.048 0.024 -0.004
-16.766 20.573 0.049 0.024 -0.004 -0.062 -0.031 0.005
-0.038 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.086
0.003 -0.004 -0.037 0.065 -10.350 0.050 -0.086 12.795
0.048 -0.062 12.660 -0.017 0.050 -15.558 0.023 -0.067
0.024 -0.031 -0.017 12.669 -0.086 0.023 -15.570 0.116
-0.004 0.005 0.050 -0.086 12.795 -0.067 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.134 0.066 -0.012 0.054 0.027 -0.005
0.576 0.140 0.125 0.061 -0.009 0.025 0.012 -0.002
0.134 0.125 2.260 -0.029 0.073 0.276 -0.018 0.051
0.066 0.061 -0.029 2.297 -0.125 -0.018 0.289 -0.088
-0.012 -0.009 0.073 -0.125 2.469 0.051 -0.088 0.415
0.054 0.025 0.276 -0.018 0.051 0.038 -0.005 0.014
0.027 0.012 -0.018 0.289 -0.088 -0.005 0.043 -0.025
-0.005 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 115.82492 1223.72582 -272.09610 -37.10163 -41.36037 -737.24138
Hartree 816.55663 1674.25640 544.25824 -33.04603 -25.73324 -475.90774
E(xc) -204.54049 -203.96373 -204.76265 0.04923 -0.09830 -0.67435
Local -1511.55380 -3456.09209 -860.62990 72.17348 63.14691 1187.23727
n-local 14.82088 14.18281 15.17282 -0.40923 0.33962 1.03171
augment 7.63867 6.97350 7.94226 0.00202 0.05215 0.80059
Kinetic 750.44639 730.61960 759.46497 -1.83111 3.48849 24.68058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2737398 -2.7646374 -3.1173073 -0.1632735 -0.1647380 -0.0733137
in kB -5.2451117 -4.4294393 -4.9944790 -0.2615931 -0.2639395 -0.1174616
external PRESSURE = -4.8896767 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.183E+03 0.583E+02 0.367E+02 -.198E+03 -.661E+02 -.107E+01 0.157E+02 0.773E+01 0.136E-03 0.148E-03 0.186E-03
-.126E+03 -.451E+02 0.164E+03 0.130E+03 0.470E+02 -.182E+03 -.400E+01 -.176E+01 0.185E+02 0.143E-03 0.260E-03 -.421E-03
0.815E+02 0.587E+02 -.189E+03 -.788E+02 -.648E+02 0.208E+03 -.265E+01 0.591E+01 -.192E+02 -.688E-04 -.360E-04 0.650E-03
0.872E+02 -.157E+03 0.162E+02 -.988E+02 0.166E+03 -.244E+02 0.118E+02 -.923E+01 0.807E+01 -.922E-04 0.312E-03 -.310E-04
0.114E+03 0.139E+03 -.182E+02 -.117E+03 -.141E+03 0.181E+02 0.239E+01 0.243E+01 0.279E+00 -.729E-03 0.379E-03 0.839E-03
-.165E+03 0.813E+02 0.402E+02 0.169E+03 -.824E+02 -.402E+02 -.347E+01 0.916E+00 -.320E-02 0.568E-03 0.767E-03 -.338E-03
0.107E+03 -.916E+02 -.132E+03 -.109E+03 0.933E+02 0.134E+03 0.157E+01 -.165E+01 -.207E+01 0.202E-03 -.339E-03 -.561E-04
-.756E+02 -.155E+03 0.578E+02 0.772E+02 0.158E+03 -.586E+02 -.176E+01 -.311E+01 0.850E+00 -.123E-03 -.279E-03 -.426E-05
0.902E+01 0.410E+02 -.308E+02 -.899E+01 -.436E+02 0.328E+02 -.394E-01 0.256E+01 -.194E+01 -.582E-04 -.535E-04 0.776E-04
0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.639E-01 0.201E+01 -.830E-04 0.421E-06 0.213E-04
-.292E+02 0.259E+02 0.396E+02 0.303E+02 -.274E+02 -.422E+02 -.116E+01 0.148E+01 0.262E+01 0.573E-04 0.144E-05 -.771E-04
-.454E+02 0.850E+01 -.283E+02 0.475E+02 -.845E+01 0.307E+02 -.209E+01 -.677E-01 -.235E+01 0.710E-04 0.383E-04 0.400E-04
0.507E+02 -.166E+02 -.873E+01 -.538E+02 0.172E+02 0.844E+01 0.310E+01 -.636E+00 0.297E+00 -.137E-04 -.843E-05 0.413E-04
-.616E+01 -.239E+02 -.486E+02 0.737E+01 0.251E+02 0.513E+02 -.122E+01 -.120E+01 -.268E+01 0.117E-04 0.109E-04 0.410E-04
0.561E+00 -.131E+02 0.210E+02 0.167E+01 0.166E+02 -.240E+02 -.222E+01 -.349E+01 0.290E+01 0.140E-04 -.387E-04 0.337E-04
0.314E+01 -.322E+02 0.426E+02 -.395E+01 0.339E+02 -.453E+02 0.822E+00 -.168E+01 0.264E+01 0.881E-05 0.175E-04 -.280E-04
-.390E+02 -.329E+02 -.184E+02 0.411E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.173E+01 -.224E-04 0.532E-05 0.542E-05
0.212E+02 0.619E+01 -.519E+01 -.235E+02 -.972E+01 0.809E+01 0.223E+01 0.352E+01 -.288E+01 0.459E-04 0.555E-05 0.189E-04
-----------------------------------------------------------------------------------------------
-.252E+01 -.832E+01 -.130E+02 -.178E-13 -.213E-13 -.284E-13 0.249E+01 0.831E+01 0.130E+02 0.662E-04 0.119E-02 0.999E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71865 2.15831 4.93982 0.151780 0.037079 -0.077003
5.69212 4.51810 4.02223 -0.049826 0.103759 0.005223
3.22929 3.49376 6.76987 0.004050 -0.096882 -0.034673
3.75072 5.78079 5.43408 0.166312 0.082874 -0.171046
3.33395 2.15038 5.81727 -0.076405 0.066846 0.100349
6.05898 2.97565 4.44651 -0.039914 -0.105489 0.041983
2.99611 5.12061 6.73136 -0.038507 0.006370 0.046379
5.11319 5.97350 4.52475 -0.127266 -0.056629 0.074662
3.35015 0.96756 6.71470 -0.004460 0.015620 -0.001388
2.18328 2.12344 4.86934 0.013854 -0.014351 0.020292
6.59411 2.29197 3.24314 -0.009006 -0.011231 0.005727
7.04917 3.00825 5.56054 -0.000756 -0.025347 0.003191
1.54434 5.41784 6.59443 0.015413 -0.003428 0.007408
3.56707 5.68286 7.98481 -0.009681 -0.013986 0.004505
3.17885 9.08634 4.28497 0.008257 0.030659 -0.025304
4.74116 6.74602 3.31533 0.016335 0.009736 -0.002700
6.15087 6.66347 5.34371 -0.005041 -0.014953 -0.011335
2.84885 8.56634 4.71371 -0.015137 -0.010649 0.013729
-----------------------------------------------------------------------------------
total drift: -0.021791 -0.008205 0.014288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3621819144 eV
energy without entropy= -91.3768695533 energy(sigma->0) = -91.36707779
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.671 0.956 0.306 1.933
7 0.673 0.958 0.308 1.939
8 0.672 0.952 0.303 1.927
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.339
User time (sec): 158.555
System time (sec): 0.784
Elapsed time (sec): 159.521
Maximum memory used (kb): 889592.
Average memory used (kb): N/A
Minor page faults: 170006
Major page faults: 0
Voluntary context switches: 2313