./iterations/neb0_image02_iter249_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 08:07:45
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 0.458 0.264 0.490- 6 1.64 5 1.64
2 0.532 0.492 0.366- 6 1.64 8 1.65
3 0.312 0.356 0.700- 5 1.64 7 1.65
4 0.259 0.609 0.606- 18 0.97 7 1.65
5 0.327 0.240 0.585- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.244 0.503 0.732- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.561 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.344 0.110 0.655- 5 1.48
10 0.206 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.377 0.536- 6 1.49
13 0.098 0.487 0.748- 7 1.48
14 0.312 0.554 0.854- 7 1.49
15 0.436 0.720 0.311- 8 1.49
16 0.673 0.681 0.262- 8 1.49
17 0.600 0.708 0.492- 8 1.50
18 0.340 0.661 0.595- 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)
0.458429870 0.264165690 0.490143020
0.531620450 0.491679980 0.366267780
0.312318690 0.355912150 0.699694310
0.259433080 0.608881440 0.606140980
0.326829630 0.239853110 0.584676140
0.583737530 0.348960570 0.427985210
0.244365930 0.502944020 0.731675320
0.560588340 0.653748470 0.356891900
0.344323440 0.109997010 0.654548080
0.205937050 0.239774200 0.497235660
0.642162860 0.268192420 0.317802180
0.682483540 0.377425380 0.536049270
0.097719390 0.487027540 0.747902310
0.311575420 0.554049120 0.854189450
0.435752270 0.720278900 0.311154700
0.672586020 0.681153980 0.262205730
0.599747990 0.707643890 0.491521380
0.340474800 0.660830230 0.594974510
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)
0.45842987 0.26416569 0.49014302
0.53162045 0.49167998 0.36626778
0.31231869 0.35591215 0.69969431
0.25943308 0.60888144 0.60614098
0.32682963 0.23985311 0.58467614
0.58373753 0.34896057 0.42798521
0.24436593 0.50294402 0.73167532
0.56058834 0.65374847 0.35689190
0.34432344 0.10999701 0.65454808
0.20593705 0.23977420 0.49723566
0.64216286 0.26819242 0.31780218
0.68248354 0.37742538 0.53604927
0.09771939 0.48702754 0.74790231
0.31157542 0.55404912 0.85418945
0.43575227 0.72027890 0.31115470
0.67258602 0.68115398 0.26220573
0.59974799 0.70764389 0.49152138
0.34047480 0.66083023 0.59497451
position of ions in cartesian coordinates (Angst):
4.58429870 2.64165690 4.90143020
5.31620450 4.91679980 3.66267780
3.12318690 3.55912150 6.99694310
2.59433080 6.08881440 6.06140980
3.26829630 2.39853110 5.84676140
5.83737530 3.48960570 4.27985210
2.44365930 5.02944020 7.31675320
5.60588340 6.53748470 3.56891900
3.44323440 1.09997010 6.54548080
2.05937050 2.39774200 4.97235660
6.42162860 2.68192420 3.17802180
6.82483540 3.77425380 5.36049270
0.97719390 4.87027540 7.47902310
3.11575420 5.54049120 8.54189450
4.35752270 7.20278900 3.11154700
6.72586020 6.81153980 2.62205730
5.99747990 7.07643890 4.91521380
3.40474800 6.60830230 5.94974510
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3663084E+03 (-0.1429774E+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 = 838.71088272
-Hartree energ DENC = -2633.09202307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81930527
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00334895
eigenvalues EBANDS = -271.85126052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.30837343 eV
energy without entropy = 366.31172239 energy(sigma->0) = 366.30948975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3660245E+03 (-0.3554046E+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 = 838.71088272
-Hartree energ DENC = -2633.09202307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81930527
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00368504
eigenvalues EBANDS = -637.88279879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.28386917 eV
energy without entropy = 0.28018412 energy(sigma->0) = 0.28264082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9591100E+02 (-0.9558196E+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 = 838.71088272
-Hartree energ DENC = -2633.09202307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81930527
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02222234
eigenvalues EBANDS = -733.81233343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62712818 eV
energy without entropy = -95.64935052 energy(sigma->0) = -95.63453563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4622036E+01 (-0.4611688E+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 = 838.71088272
-Hartree energ DENC = -2633.09202307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81930527
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02754464
eigenvalues EBANDS = -738.43969168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24916413 eV
energy without entropy = -100.27670877 energy(sigma->0) = -100.25834568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9238045E-01 (-0.9235111E-01)
number of electron 50.0000040 magnetization
augmentation part 2.6723697 magnetization
Broyden mixing:
rms(total) = 0.22232E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2633.09202307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81930527
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02724728
eigenvalues EBANDS = -738.53177477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34154458 eV
energy without entropy = -100.36879186 energy(sigma->0) = -100.35062701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8665064E+01 (-0.3099144E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1094503 magnetization
Broyden mixing:
rms(total) = 0.11724E+01 rms(broyden)= 0.11720E+01
rms(prec ) = 0.13053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2736.32876096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60252254
PAW double counting = 3106.50205247 -3044.91956923
entropy T*S EENTRO = 0.02299139
eigenvalues EBANDS = -631.90175095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67648081 eV
energy without entropy = -91.69947221 energy(sigma->0) = -91.68414461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8216889E+00 (-0.1810371E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0219629 magnetization
Broyden mixing:
rms(total) = 0.48461E+00 rms(broyden)= 0.48454E+00
rms(prec ) = 0.59069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
1.1411 1.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2762.54161117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69936233
PAW double counting = 4738.82751303 -4677.35531105
entropy T*S EENTRO = 0.02145964
eigenvalues EBANDS = -606.85223856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85479187 eV
energy without entropy = -90.87625150 energy(sigma->0) = -90.86194508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3805423E+00 (-0.5544041E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0451357 magnetization
Broyden mixing:
rms(total) = 0.16943E+00 rms(broyden)= 0.16942E+00
rms(prec ) = 0.22956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2010 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2777.36216443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93429963
PAW double counting = 5449.29608986 -5387.82476275
entropy T*S EENTRO = 0.02113060
eigenvalues EBANDS = -592.88487640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47424957 eV
energy without entropy = -90.49538017 energy(sigma->0) = -90.48129311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8474672E-01 (-0.1349415E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0485643 magnetization
Broyden mixing:
rms(total) = 0.42710E-01 rms(broyden)= 0.42687E-01
rms(prec ) = 0.84122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
2.4068 1.1056 1.1056 1.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2793.29753078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97130882
PAW double counting = 5761.21329838 -5699.79736849
entropy T*S EENTRO = 0.02085404
eigenvalues EBANDS = -577.84609874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38950286 eV
energy without entropy = -90.41035690 energy(sigma->0) = -90.39645421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4506510E-02 (-0.4856304E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0378074 magnetization
Broyden mixing:
rms(total) = 0.32765E-01 rms(broyden)= 0.32751E-01
rms(prec ) = 0.54193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.2537 2.2537 0.9183 1.1224 1.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2802.10017132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34971300
PAW double counting = 5801.37997042 -5739.97905444
entropy T*S EENTRO = 0.02051659
eigenvalues EBANDS = -569.40200453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38499635 eV
energy without entropy = -90.40551294 energy(sigma->0) = -90.39183521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3740076E-02 (-0.7661187E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0409228 magnetization
Broyden mixing:
rms(total) = 0.11838E-01 rms(broyden)= 0.11836E-01
rms(prec ) = 0.30860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6565 2.0536 1.0739 1.0739 1.2031 1.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2802.54313979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27269674
PAW double counting = 5744.44816690 -5683.01267893
entropy T*S EENTRO = 0.02034489
eigenvalues EBANDS = -568.92016016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38873642 eV
energy without entropy = -90.40908132 energy(sigma->0) = -90.39551806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3081828E-02 (-0.6643604E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0447364 magnetization
Broyden mixing:
rms(total) = 0.13525E-01 rms(broyden)= 0.13517E-01
rms(prec ) = 0.23742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.6374 2.6374 0.9772 1.1452 1.1452 1.0318 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2804.96725801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34640498
PAW double counting = 5744.90027167 -5683.45315069
entropy T*S EENTRO = 0.02003237
eigenvalues EBANDS = -566.58415250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39181825 eV
energy without entropy = -90.41185063 energy(sigma->0) = -90.39849571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2573152E-02 (-0.1947380E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0425671 magnetization
Broyden mixing:
rms(total) = 0.80703E-02 rms(broyden)= 0.80681E-02
rms(prec ) = 0.14940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
3.3243 2.5292 2.0226 0.9316 1.0809 1.0809 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2806.00088306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34510541
PAW double counting = 5729.75152957 -5668.30268909
entropy T*S EENTRO = 0.02001970
eigenvalues EBANDS = -565.55350785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39439140 eV
energy without entropy = -90.41441111 energy(sigma->0) = -90.40106464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3062676E-02 (-0.1298757E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0412849 magnetization
Broyden mixing:
rms(total) = 0.70068E-02 rms(broyden)= 0.70045E-02
rms(prec ) = 0.10231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
4.2463 2.4339 2.4339 1.1599 1.1599 1.0688 0.8964 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.47175574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38613160
PAW double counting = 5740.82270690 -5679.37390817
entropy T*S EENTRO = 0.01988855
eigenvalues EBANDS = -564.12655113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39745408 eV
energy without entropy = -90.41734263 energy(sigma->0) = -90.40408360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1776434E-02 (-0.3042489E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0405552 magnetization
Broyden mixing:
rms(total) = 0.52810E-02 rms(broyden)= 0.52803E-02
rms(prec ) = 0.75330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
5.1706 2.6599 2.4025 1.4845 1.0563 1.0563 1.0839 1.0839 0.9285 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.95749928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39775164
PAW double counting = 5742.67633353 -5681.22949393
entropy T*S EENTRO = 0.01980718
eigenvalues EBANDS = -563.65216358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39923051 eV
energy without entropy = -90.41903770 energy(sigma->0) = -90.40583291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1449187E-02 (-0.1010505E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0428375 magnetization
Broyden mixing:
rms(total) = 0.38735E-02 rms(broyden)= 0.38679E-02
rms(prec ) = 0.52849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
5.9271 2.8060 2.5458 1.7833 1.0225 1.0225 1.1304 1.1304 0.9664 0.9664
0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.82981775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37876961
PAW double counting = 5735.68843819 -5674.23701193
entropy T*S EENTRO = 0.01978880
eigenvalues EBANDS = -563.76688055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40067970 eV
energy without entropy = -90.42046850 energy(sigma->0) = -90.40727597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5921500E-03 (-0.1231473E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0426112 magnetization
Broyden mixing:
rms(total) = 0.27767E-02 rms(broyden)= 0.27766E-02
rms(prec ) = 0.34907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
6.1640 2.9023 2.3668 2.1197 1.0550 1.0550 1.1740 1.1740 0.9987 0.9987
0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.89540321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37945922
PAW double counting = 5737.82567403 -5676.37553735
entropy T*S EENTRO = 0.01981651
eigenvalues EBANDS = -563.70131497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40127185 eV
energy without entropy = -90.42108836 energy(sigma->0) = -90.40787735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3205044E-03 (-0.1137376E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0423134 magnetization
Broyden mixing:
rms(total) = 0.80246E-03 rms(broyden)= 0.80001E-03
rms(prec ) = 0.11774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.1287 3.5392 2.5012 2.2887 1.5716 1.0685 1.0685 1.1700 1.1700 1.0028
1.0028 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.86012300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37656380
PAW double counting = 5739.10507939 -5677.65477861
entropy T*S EENTRO = 0.01980462
eigenvalues EBANDS = -563.73417247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40159236 eV
energy without entropy = -90.42139697 energy(sigma->0) = -90.40819389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.1689154E-03 (-0.2770728E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0420145 magnetization
Broyden mixing:
rms(total) = 0.58588E-03 rms(broyden)= 0.58522E-03
rms(prec ) = 0.77439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
7.2692 3.9235 2.6347 2.2307 1.7012 1.0651 1.0651 1.1110 1.1110 1.0873
1.0873 0.9501 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.89535401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37899560
PAW double counting = 5741.30693161 -5679.85725187
entropy T*S EENTRO = 0.01979174
eigenvalues EBANDS = -563.70090826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40176127 eV
energy without entropy = -90.42155301 energy(sigma->0) = -90.40835852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3563036E-04 (-0.3843826E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0419814 magnetization
Broyden mixing:
rms(total) = 0.57285E-03 rms(broyden)= 0.57280E-03
rms(prec ) = 0.72364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9771
7.4703 4.2182 2.5164 2.5164 1.7899 1.7899 1.0776 1.0776 1.1999 1.1999
1.0683 1.0683 0.9386 0.8626 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.88830242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37869154
PAW double counting = 5740.99146517 -5679.54169293
entropy T*S EENTRO = 0.01980373
eigenvalues EBANDS = -563.70779592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40179690 eV
energy without entropy = -90.42160063 energy(sigma->0) = -90.40839814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4800882E-04 (-0.1076687E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0420505 magnetization
Broyden mixing:
rms(total) = 0.33280E-03 rms(broyden)= 0.33257E-03
rms(prec ) = 0.42703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9607
7.6168 4.5044 2.8348 2.8348 2.0298 1.6407 1.0695 1.0695 1.0730 1.0730
1.0815 1.0815 0.9070 0.8728 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.86266016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37761560
PAW double counting = 5739.43175162 -5677.98170471
entropy T*S EENTRO = 0.01981479
eigenvalues EBANDS = -563.73269598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40184491 eV
energy without entropy = -90.42165970 energy(sigma->0) = -90.40844984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4168150E-05 (-0.3796179E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0420505 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.71088272
-Hartree energ DENC = -2807.86483321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37780510
PAW double counting = 5739.53791269 -5678.08785346
entropy T*S EENTRO = 0.01980395
eigenvalues EBANDS = -563.73071807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40184908 eV
energy without entropy = -90.42165303 energy(sigma->0) = -90.40845039
--------------------------------------------------------------------------------------------------------
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 -79.7119 2 -79.7118 3 -79.6136 4 -79.6622 5 -93.0877
6 -93.1246 7 -92.9555 8 -92.8667 9 -39.6496 10 -39.6010
11 -39.6514 12 -39.6466 13 -39.5658 14 -39.6208 15 -39.8597
16 -39.8013 17 -39.8333 18 -44.0165
E-fermi : -5.8043 XC(G=0): -2.6745 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2179 2.00000
2 -24.0276 2.00000
3 -23.6799 2.00000
4 -23.3475 2.00000
5 -14.1152 2.00000
6 -13.3667 2.00000
7 -12.6702 2.00000
8 -11.6413 2.00000
9 -10.5661 2.00000
10 -9.7181 2.00000
11 -9.4677 2.00000
12 -9.2674 2.00000
13 -9.0216 2.00000
14 -8.6388 2.00000
15 -8.4483 2.00000
16 -8.2083 2.00000
17 -7.9471 2.00000
18 -7.6596 2.00000
19 -7.1656 2.00000
20 -6.8290 2.00000
21 -6.7414 2.00000
22 -6.5540 2.00000
23 -6.4359 2.00008
24 -6.1579 2.03139
25 -5.9585 1.96429
26 -0.1176 0.00000
27 0.0848 0.00000
28 0.5229 0.00000
29 0.6004 0.00000
30 0.7156 0.00000
31 1.1062 0.00000
32 1.4033 0.00000
33 1.4754 0.00000
34 1.5470 0.00000
35 1.7103 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0281 2.00000
3 -23.6805 2.00000
4 -23.3480 2.00000
5 -14.1154 2.00000
6 -13.3671 2.00000
7 -12.6707 2.00000
8 -11.6417 2.00000
9 -10.5657 2.00000
10 -9.7179 2.00000
11 -9.4703 2.00000
12 -9.2677 2.00000
13 -9.0212 2.00000
14 -8.6393 2.00000
15 -8.4486 2.00000
16 -8.2076 2.00000
17 -7.9479 2.00000
18 -7.6606 2.00000
19 -7.1681 2.00000
20 -6.8304 2.00000
21 -6.7420 2.00000
22 -6.5547 2.00000
23 -6.4388 2.00007
24 -6.1512 2.03413
25 -5.9650 1.98175
26 -0.0790 0.00000
27 0.1563 0.00000
28 0.5490 0.00000
29 0.6324 0.00000
30 0.7649 0.00000
31 0.8752 0.00000
32 1.2510 0.00000
33 1.4249 0.00000
34 1.6240 0.00000
35 1.7137 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2183 2.00000
2 -24.0281 2.00000
3 -23.6805 2.00000
4 -23.3479 2.00000
5 -14.1151 2.00000
6 -13.3670 2.00000
7 -12.6715 2.00000
8 -11.6419 2.00000
9 -10.5638 2.00000
10 -9.7196 2.00000
11 -9.4683 2.00000
12 -9.2690 2.00000
13 -9.0216 2.00000
14 -8.6383 2.00000
15 -8.4490 2.00000
16 -8.2104 2.00000
17 -7.9505 2.00000
18 -7.6585 2.00000
19 -7.1658 2.00000
20 -6.8300 2.00000
21 -6.7439 2.00000
22 -6.5571 2.00000
23 -6.4339 2.00008
24 -6.1591 2.03091
25 -5.9548 1.95374
26 -0.1023 0.00000
27 0.1677 0.00000
28 0.5171 0.00000
29 0.6136 0.00000
30 0.8335 0.00000
31 1.0100 0.00000
32 1.0611 0.00000
33 1.4136 0.00000
34 1.5639 0.00000
35 1.6874 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0281 2.00000
3 -23.6805 2.00000
4 -23.3479 2.00000
5 -14.1155 2.00000
6 -13.3668 2.00000
7 -12.6707 2.00000
8 -11.6420 2.00000
9 -10.5660 2.00000
10 -9.7188 2.00000
11 -9.4683 2.00000
12 -9.2690 2.00000
13 -9.0208 2.00000
14 -8.6386 2.00000
15 -8.4489 2.00000
16 -8.2094 2.00000
17 -7.9482 2.00000
18 -7.6599 2.00000
19 -7.1675 2.00000
20 -6.8278 2.00000
21 -6.7419 2.00000
22 -6.5546 2.00000
23 -6.4375 2.00007
24 -6.1591 2.03092
25 -5.9590 1.96586
26 -0.0836 0.00000
27 0.1531 0.00000
28 0.5211 0.00000
29 0.5893 0.00000
30 0.7582 0.00000
31 0.9963 0.00000
32 1.1867 0.00000
33 1.4437 0.00000
34 1.5382 0.00000
35 1.6584 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2183 2.00000
2 -24.0281 2.00000
3 -23.6804 2.00000
4 -23.3480 2.00000
5 -14.1151 2.00000
6 -13.3670 2.00000
7 -12.6717 2.00000
8 -11.6417 2.00000
9 -10.5631 2.00000
10 -9.7188 2.00000
11 -9.4706 2.00000
12 -9.2687 2.00000
13 -9.0207 2.00000
14 -8.6383 2.00000
15 -8.4489 2.00000
16 -8.2095 2.00000
17 -7.9507 2.00000
18 -7.6586 2.00000
19 -7.1676 2.00000
20 -6.8305 2.00000
21 -6.7436 2.00000
22 -6.5567 2.00000
23 -6.4358 2.00008
24 -6.1517 2.03393
25 -5.9606 1.97029
26 -0.0646 0.00000
27 0.2050 0.00000
28 0.5517 0.00000
29 0.6964 0.00000
30 0.8231 0.00000
31 0.9443 0.00000
32 1.1555 0.00000
33 1.2944 0.00000
34 1.4864 0.00000
35 1.5952 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0280 2.00000
3 -23.6805 2.00000
4 -23.3479 2.00000
5 -14.1152 2.00000
6 -13.3667 2.00000
7 -12.6717 2.00000
8 -11.6421 2.00000
9 -10.5633 2.00000
10 -9.7198 2.00000
11 -9.4684 2.00000
12 -9.2701 2.00000
13 -9.0201 2.00000
14 -8.6374 2.00000
15 -8.4492 2.00000
16 -8.2111 2.00000
17 -7.9511 2.00000
18 -7.6582 2.00000
19 -7.1669 2.00000
20 -6.8278 2.00000
21 -6.7437 2.00000
22 -6.5569 2.00000
23 -6.4348 2.00008
24 -6.1597 2.03066
25 -5.9545 1.95286
26 -0.0825 0.00000
27 0.2081 0.00000
28 0.5607 0.00000
29 0.6414 0.00000
30 0.8159 0.00000
31 1.0133 0.00000
32 1.1188 0.00000
33 1.2248 0.00000
34 1.5201 0.00000
35 1.6518 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2183 2.00000
2 -24.0280 2.00000
3 -23.6804 2.00000
4 -23.3480 2.00000
5 -14.1155 2.00000
6 -13.3668 2.00000
7 -12.6708 2.00000
8 -11.6418 2.00000
9 -10.5654 2.00000
10 -9.7181 2.00000
11 -9.4704 2.00000
12 -9.2686 2.00000
13 -9.0199 2.00000
14 -8.6383 2.00000
15 -8.4488 2.00000
16 -8.2084 2.00000
17 -7.9483 2.00000
18 -7.6600 2.00000
19 -7.1693 2.00000
20 -6.8285 2.00000
21 -6.7418 2.00000
22 -6.5546 2.00000
23 -6.4396 2.00007
24 -6.1513 2.03410
25 -5.9650 1.98172
26 -0.0584 0.00000
27 0.2055 0.00000
28 0.5842 0.00000
29 0.6498 0.00000
30 0.7770 0.00000
31 0.9889 0.00000
32 1.2210 0.00000
33 1.3096 0.00000
34 1.4368 0.00000
35 1.5927 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2179 2.00000
2 -24.0278 2.00000
3 -23.6801 2.00000
4 -23.3475 2.00000
5 -14.1151 2.00000
6 -13.3665 2.00000
7 -12.6715 2.00000
8 -11.6416 2.00000
9 -10.5626 2.00000
10 -9.7188 2.00000
11 -9.4703 2.00000
12 -9.2694 2.00000
13 -9.0190 2.00000
14 -8.6368 2.00000
15 -8.4487 2.00000
16 -8.2097 2.00000
17 -7.9508 2.00000
18 -7.6577 2.00000
19 -7.1682 2.00000
20 -6.8281 2.00000
21 -6.7429 2.00000
22 -6.5562 2.00000
23 -6.4364 2.00007
24 -6.1513 2.03412
25 -5.9600 1.96873
26 -0.0392 0.00000
27 0.2407 0.00000
28 0.5274 0.00000
29 0.6950 0.00000
30 0.9161 0.00000
31 1.0714 0.00000
32 1.1232 0.00000
33 1.3045 0.00000
34 1.3694 0.00000
35 1.5482 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
13.686 -16.770 -0.030 -0.016 0.002 0.038 0.020 -0.003
-16.770 20.578 0.038 0.020 -0.003 -0.048 -0.025 0.004
-0.030 0.038 -10.251 0.026 -0.047 12.663 -0.035 0.063
-0.016 0.020 0.026 -10.266 0.070 -0.035 12.683 -0.093
0.002 -0.003 -0.047 0.070 -10.337 0.063 -0.093 12.777
0.038 -0.048 12.663 -0.035 0.063 -15.562 0.047 -0.085
0.020 -0.025 -0.035 12.683 -0.093 0.047 -15.588 0.125
-0.003 0.004 0.063 -0.093 12.777 -0.085 0.125 -15.715
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.104 0.053 -0.009 0.042 0.022 -0.004
0.582 0.140 0.097 0.050 -0.008 0.018 0.010 -0.002
0.104 0.097 2.278 -0.052 0.096 0.282 -0.035 0.065
0.053 0.050 -0.052 2.316 -0.141 -0.035 0.304 -0.095
-0.009 -0.008 0.096 -0.141 2.449 0.065 -0.096 0.398
0.042 0.018 0.282 -0.035 0.065 0.039 -0.010 0.018
0.022 0.010 -0.035 0.304 -0.096 -0.010 0.046 -0.027
-0.004 -0.002 0.065 -0.095 0.398 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -7.95230 847.65919 -0.99806 10.26401 -168.01027 -603.83135
Hartree 736.22799 1298.10336 773.54859 -26.97484 -96.94267 -427.71525
E(xc) -204.18344 -203.56751 -204.36222 0.18858 -0.18672 -0.33591
Local -1305.44254 -2702.40714 -1364.57637 29.11522 256.20482 1016.36635
n-local 16.87550 16.64631 16.19325 0.21138 -0.28056 -0.29125
augment 7.06719 6.62333 8.04950 -0.73607 0.42423 0.59652
Kinetic 746.79058 726.64127 761.68755 -12.17979 8.65790 15.09850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0839584 -2.7681335 -2.9247123 -0.1115129 -0.1332658 -0.1123878
in kB -4.9410482 -4.4350408 -4.6859078 -0.1786635 -0.2135154 -0.1800651
external PRESSURE = -4.6873323 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
-----------------------------------------------------------------------------------------------
-.369E+02 0.155E+03 0.532E+02 0.379E+02 -.167E+03 -.596E+02 -.983E+00 0.123E+02 0.639E+01 -.399E-04 -.533E-03 0.585E-03
-.126E+02 -.426E+02 0.124E+03 -.339E+01 0.386E+02 -.135E+03 0.160E+02 0.410E+01 0.106E+02 0.523E-03 0.478E-03 -.215E-03
0.169E+02 0.713E+02 -.163E+03 -.674E+01 -.766E+02 0.179E+03 -.101E+02 0.541E+01 -.166E+02 0.812E-04 -.667E-03 0.851E-03
0.107E+03 -.148E+03 0.515E+02 -.139E+03 0.147E+03 -.715E+02 0.318E+02 0.566E+00 0.200E+02 -.586E-03 0.875E-03 -.128E-03
0.923E+02 0.146E+03 0.300E+00 -.951E+02 -.148E+03 -.396E+00 0.270E+01 0.249E+01 0.218E-01 -.120E-02 -.105E-03 0.158E-02
-.155E+03 0.641E+02 0.308E+02 0.159E+03 -.648E+02 -.308E+02 -.388E+01 0.619E+00 -.936E-02 0.147E-02 -.151E-03 -.334E-04
0.852E+02 -.474E+02 -.141E+03 -.870E+02 0.492E+02 0.143E+03 0.170E+01 -.195E+01 -.219E+01 0.171E-03 -.105E-03 -.419E-03
-.472E+02 -.141E+03 0.450E+02 0.478E+02 0.145E+03 -.453E+02 -.519E+00 -.315E+01 0.256E+00 0.115E-03 0.102E-02 -.535E-04
0.260E+01 0.457E+02 -.219E+02 -.221E+01 -.485E+02 0.235E+02 -.373E+00 0.279E+01 -.151E+01 -.850E-04 -.112E-03 0.127E-03
0.439E+02 0.171E+02 0.262E+02 -.464E+02 -.171E+02 -.280E+02 0.254E+01 0.237E-02 0.185E+01 -.128E-03 -.685E-04 0.102E-03
-.293E+02 0.287E+02 0.351E+02 0.305E+02 -.305E+02 -.374E+02 -.125E+01 0.174E+01 0.238E+01 0.128E-03 -.132E-03 -.665E-04
-.438E+02 0.134E+00 -.273E+02 0.459E+02 0.425E+00 0.296E+02 -.208E+01 -.589E+00 -.228E+01 0.167E-03 -.374E-04 0.108E-03
0.486E+02 -.350E+00 -.182E+02 -.518E+02 -.910E-02 0.186E+02 0.317E+01 0.324E+00 -.341E+00 -.699E-04 -.146E-04 0.103E-04
-.957E+01 -.195E+02 -.447E+02 0.110E+02 0.206E+02 0.473E+02 -.142E+01 -.108E+01 -.261E+01 0.244E-04 0.388E-04 0.529E-04
0.235E+02 -.292E+02 0.216E+02 -.262E+02 0.307E+02 -.226E+02 0.266E+01 -.140E+01 0.983E+00 -.807E-05 0.129E-03 -.588E-05
-.311E+02 -.186E+02 0.274E+02 0.334E+02 0.192E+02 -.294E+02 -.234E+01 -.575E+00 0.197E+01 0.204E-04 0.102E-03 -.396E-04
-.205E+02 -.281E+02 -.250E+02 0.212E+02 0.292E+02 0.276E+02 -.841E+00 -.110E+01 -.268E+01 -.525E-05 0.132E-03 0.671E-04
-.639E+02 -.682E+02 0.781E+01 0.708E+02 0.728E+02 -.892E+01 -.685E+01 -.460E+01 0.116E+01 -.493E-03 -.171E-03 0.100E-03
-----------------------------------------------------------------------------------------------
-.299E+02 -.159E+02 -.173E+02 0.114E-12 0.171E-12 -.320E-13 0.299E+02 0.159E+02 0.173E+02 0.925E-04 0.677E-03 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58430 2.64166 4.90143 0.020851 -0.004467 -0.019629
5.31620 4.91680 3.66268 -0.015038 0.090397 -0.034820
3.12319 3.55912 6.99694 0.004215 0.129293 0.028464
2.59433 6.08881 6.06141 -0.020174 0.102769 -0.094129
3.26830 2.39853 5.84676 -0.044370 -0.020563 -0.071972
5.83738 3.48961 4.27985 0.010518 -0.064086 0.039296
2.44366 5.02944 7.31675 -0.030084 -0.075912 0.039655
5.60588 6.53748 3.56892 0.106585 -0.041738 0.045790
3.44323 1.09997 6.54548 0.014342 -0.026513 0.002574
2.05937 2.39774 4.97236 0.028754 -0.009159 0.011669
6.42163 2.68192 3.17802 -0.000502 -0.009032 0.022044
6.82484 3.77425 5.36049 0.018936 -0.030465 0.010991
0.97719 4.87028 7.47902 -0.012637 -0.034259 0.031123
3.11575 5.54049 8.54189 0.010476 0.001140 0.014744
4.35752 7.20279 3.11155 -0.029588 0.032382 -0.018172
6.72586 6.81154 2.62206 -0.034881 0.012882 -0.025111
5.99748 7.07644 4.91521 -0.078242 -0.037165 -0.029573
3.40475 6.60830 5.94975 0.050838 -0.015506 0.047055
-----------------------------------------------------------------------------------
total drift: 0.007203 -0.003334 -0.008890
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4018490779 eV
energy without entropy= -90.4216530274 energy(sigma->0) = -90.40845039
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.221
2 1.235 2.973 0.005 4.213
3 1.238 2.970 0.005 4.213
4 1.244 2.949 0.010 4.203
5 0.671 0.958 0.310 1.938
6 0.670 0.960 0.311 1.941
7 0.675 0.962 0.300 1.937
8 0.687 0.979 0.203 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 156.567
User time (sec): 155.767
System time (sec): 0.800
Elapsed time (sec): 156.634
Maximum memory used (kb): 886456.
Average memory used (kb): N/A
Minor page faults: 172375
Major page faults: 0
Voluntary context switches: 2455