./iterations/neb0_image03_iter118_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:59:04
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 0.466 0.241 0.487- 5 1.64 6 1.65
2 0.526 0.483 0.384- 6 1.64 8 1.65
3 0.321 0.361 0.681- 7 1.64 5 1.64
4 0.322 0.609 0.591- 18 0.97 7 1.66
5 0.329 0.236 0.576- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.339 0.434- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.269 0.512 0.716- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.539 0.647 0.379- 17 1.49 15 1.49 16 1.50 2 1.65
9 0.331 0.109 0.655- 5 1.49
10 0.210 0.239 0.485- 5 1.49
11 0.649 0.270 0.319- 6 1.48
12 0.684 0.361 0.546- 6 1.49
13 0.121 0.515 0.723- 7 1.49
14 0.331 0.553 0.844- 7 1.48
15 0.407 0.712 0.352- 8 1.49
16 0.632 0.682 0.266- 8 1.50
17 0.594 0.701 0.507- 8 1.49
18 0.290 0.700 0.588- 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)
0.465972220 0.240854570 0.486530730
0.526306640 0.483024000 0.384227050
0.321437500 0.361207690 0.680947330
0.321562860 0.608965200 0.590556540
0.328563030 0.235570090 0.575975620
0.586895940 0.339285490 0.434099210
0.269378610 0.512474530 0.715724240
0.539405510 0.647485640 0.378824450
0.330961720 0.109080730 0.654823830
0.210382350 0.239461030 0.484908810
0.649415460 0.270309650 0.318515190
0.683510570 0.361290420 0.545782490
0.121027260 0.515432690 0.723119380
0.331427870 0.553333160 0.844224140
0.407312050 0.711609600 0.351627500
0.631888730 0.681567970 0.265916850
0.594426300 0.701210250 0.506799740
0.290211530 0.700355300 0.588454840
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)
0.46597222 0.24085457 0.48653073
0.52630664 0.48302400 0.38422705
0.32143750 0.36120769 0.68094733
0.32156286 0.60896520 0.59055654
0.32856303 0.23557009 0.57597562
0.58689594 0.33928549 0.43409921
0.26937861 0.51247453 0.71572424
0.53940551 0.64748564 0.37882445
0.33096172 0.10908073 0.65482383
0.21038235 0.23946103 0.48490881
0.64941546 0.27030965 0.31851519
0.68351057 0.36129042 0.54578249
0.12102726 0.51543269 0.72311938
0.33142787 0.55333316 0.84422414
0.40731205 0.71160960 0.35162750
0.63188873 0.68156797 0.26591685
0.59442630 0.70121025 0.50679974
0.29021153 0.70035530 0.58845484
position of ions in cartesian coordinates (Angst):
4.65972220 2.40854570 4.86530730
5.26306640 4.83024000 3.84227050
3.21437500 3.61207690 6.80947330
3.21562860 6.08965200 5.90556540
3.28563030 2.35570090 5.75975620
5.86895940 3.39285490 4.34099210
2.69378610 5.12474530 7.15724240
5.39405510 6.47485640 3.78824450
3.30961720 1.09080730 6.54823830
2.10382350 2.39461030 4.84908810
6.49415460 2.70309650 3.18515190
6.83510570 3.61290420 5.45782490
1.21027260 5.15432690 7.23119380
3.31427870 5.53333160 8.44224140
4.07312050 7.11609600 3.51627500
6.31888730 6.81567970 2.65916850
5.94426300 7.01210250 5.06799740
2.90211530 7.00355300 5.88454840
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3664897E+03 (-0.1431879E+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 = 951.74153451
-Hartree energ DENC = -2745.95862037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92426252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00326437
eigenvalues EBANDS = -271.94557582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.48968321 eV
energy without entropy = 366.48641884 energy(sigma->0) = 366.48859508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3642805E+03 (-0.3530053E+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 = 951.74153451
-Hartree energ DENC = -2745.95862037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92426252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144960
eigenvalues EBANDS = -636.22425261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.20919165 eV
energy without entropy = 2.20774205 energy(sigma->0) = 2.20870845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9789315E+02 (-0.9758435E+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 = 951.74153451
-Hartree energ DENC = -2745.95862037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92426252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02517135
eigenvalues EBANDS = -734.14112270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68395669 eV
energy without entropy = -95.70912804 energy(sigma->0) = -95.69234714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4496180E+01 (-0.4486647E+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 = 951.74153451
-Hartree energ DENC = -2745.95862037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92426252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03040745
eigenvalues EBANDS = -738.64253895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18013684 eV
energy without entropy = -100.21054429 energy(sigma->0) = -100.19027266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8984788E-01 (-0.8981218E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6717692 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22192E+01
rms(prec ) = 0.27314E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2745.95862037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92426252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02988346
eigenvalues EBANDS = -738.73186284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26998472 eV
energy without entropy = -100.29986818 energy(sigma->0) = -100.27994587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8587076E+01 (-0.3067194E+01)
number of electron 50.0000111 magnetization
augmentation part 2.1111085 magnetization
Broyden mixing:
rms(total) = 0.11611E+01 rms(broyden)= 0.11607E+01
rms(prec ) = 0.12978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2849.14678669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63042267
PAW double counting = 3101.73682577 -3040.14722630
entropy T*S EENTRO = 0.02619436
eigenvalues EBANDS = -632.15902445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68290893 eV
energy without entropy = -91.70910328 energy(sigma->0) = -91.69164038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8412443E+00 (-0.1820481E+00)
number of electron 50.0000110 magnetization
augmentation part 2.0250279 magnetization
Broyden mixing:
rms(total) = 0.48226E+00 rms(broyden)= 0.48219E+00
rms(prec ) = 0.59200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.1382 1.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2876.06743635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73659930
PAW double counting = 4716.88967654 -4655.41464495
entropy T*S EENTRO = 0.02635870
eigenvalues EBANDS = -606.38890354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84166459 eV
energy without entropy = -90.86802330 energy(sigma->0) = -90.85045083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4020690E+00 (-0.5629660E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0477818 magnetization
Broyden mixing:
rms(total) = 0.16707E+00 rms(broyden)= 0.16705E+00
rms(prec ) = 0.23365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.1797 1.0970 1.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2891.71394502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99279395
PAW double counting = 5433.86077122 -5372.39195133
entropy T*S EENTRO = 0.02612460
eigenvalues EBANDS = -591.59007470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43959557 eV
energy without entropy = -90.46572017 energy(sigma->0) = -90.44830377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9528232E-01 (-0.1289438E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0515965 magnetization
Broyden mixing:
rms(total) = 0.45951E-01 rms(broyden)= 0.45925E-01
rms(prec ) = 0.94292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
2.2972 1.1601 1.1601 1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2907.55221911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98591257
PAW double counting = 5731.58287889 -5670.16781899
entropy T*S EENTRO = 0.02480921
eigenvalues EBANDS = -576.59456154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34431326 eV
energy without entropy = -90.36912247 energy(sigma->0) = -90.35258299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8573230E-02 (-0.3921030E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0432409 magnetization
Broyden mixing:
rms(total) = 0.33852E-01 rms(broyden)= 0.33836E-01
rms(prec ) = 0.65773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
2.1813 1.7596 0.8895 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2914.38431882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28043171
PAW double counting = 5762.62989397 -5701.22804154
entropy T*S EENTRO = 0.02517142
eigenvalues EBANDS = -570.03556248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33574003 eV
energy without entropy = -90.36091145 energy(sigma->0) = -90.34413050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.2476817E-02 (-0.7712784E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0448302 magnetization
Broyden mixing:
rms(total) = 0.15014E-01 rms(broyden)= 0.15001E-01
rms(prec ) = 0.41242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
2.5705 2.3654 1.0811 1.0811 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2917.26290499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31523189
PAW double counting = 5727.36444091 -5665.93456758
entropy T*S EENTRO = 0.02618114
eigenvalues EBANDS = -567.22328392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33821684 eV
energy without entropy = -90.36439798 energy(sigma->0) = -90.34694389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2048176E-02 (-0.3820961E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0448304 magnetization
Broyden mixing:
rms(total) = 0.11757E-01 rms(broyden)= 0.11756E-01
rms(prec ) = 0.25893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
2.8931 2.6463 1.1772 1.1772 1.0358 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2920.91628268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41844770
PAW double counting = 5720.08462277 -5658.64163845
entropy T*S EENTRO = 0.02600238
eigenvalues EBANDS = -563.68810246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34026502 eV
energy without entropy = -90.36626740 energy(sigma->0) = -90.34893248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4817980E-02 (-0.3466914E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0451068 magnetization
Broyden mixing:
rms(total) = 0.86505E-02 rms(broyden)= 0.86421E-02
rms(prec ) = 0.15326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
3.5074 2.5508 2.2987 1.1165 1.1165 0.9205 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2922.90502774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43065133
PAW double counting = 5703.34275672 -5641.88897690
entropy T*S EENTRO = 0.02571359
eigenvalues EBANDS = -561.72688571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34508300 eV
energy without entropy = -90.37079659 energy(sigma->0) = -90.35365420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4405693E-02 (-0.9310232E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0436348 magnetization
Broyden mixing:
rms(total) = 0.48163E-02 rms(broyden)= 0.48149E-02
rms(prec ) = 0.80316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
4.5698 2.5991 2.2749 1.1768 1.1223 1.1223 0.9399 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2924.09065540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46007259
PAW double counting = 5711.64110426 -5650.18965876
entropy T*S EENTRO = 0.02583217
eigenvalues EBANDS = -560.57286926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34948869 eV
energy without entropy = -90.37532086 energy(sigma->0) = -90.35809942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1834580E-02 (-0.4486387E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0440158 magnetization
Broyden mixing:
rms(total) = 0.25083E-02 rms(broyden)= 0.25048E-02
rms(prec ) = 0.48893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8081
5.4392 2.6669 2.3198 1.2542 1.2542 0.9431 1.1145 1.1145 0.9873 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2924.26534507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45206212
PAW double counting = 5705.24442102 -5643.79112986
entropy T*S EENTRO = 0.02589512
eigenvalues EBANDS = -560.39391230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35132327 eV
energy without entropy = -90.37721839 energy(sigma->0) = -90.35995498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1577388E-02 (-0.1394567E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0443218 magnetization
Broyden mixing:
rms(total) = 0.11815E-02 rms(broyden)= 0.11812E-02
rms(prec ) = 0.26295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
6.1282 3.0804 2.5724 1.9116 0.9838 0.9838 1.1828 1.1828 1.1034 1.1034
0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2924.25564551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44343960
PAW double counting = 5705.30769598 -5643.85408142
entropy T*S EENTRO = 0.02586170
eigenvalues EBANDS = -560.39685672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35290066 eV
energy without entropy = -90.37876235 energy(sigma->0) = -90.36152122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1042547E-02 (-0.1157313E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0442035 magnetization
Broyden mixing:
rms(total) = 0.69694E-03 rms(broyden)= 0.69671E-03
rms(prec ) = 0.11864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0154
7.0447 3.4987 2.4459 2.4459 0.9891 0.9891 1.2939 1.2939 1.1383 1.1383
0.9506 0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2924.33686150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44288015
PAW double counting = 5707.26303533 -5645.80999032
entropy T*S EENTRO = 0.02588647
eigenvalues EBANDS = -560.31557904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35394321 eV
energy without entropy = -90.37982968 energy(sigma->0) = -90.36257203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2802537E-03 (-0.2767032E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0442222 magnetization
Broyden mixing:
rms(total) = 0.43458E-03 rms(broyden)= 0.43446E-03
rms(prec ) = 0.65263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0581
7.3023 3.9617 2.4539 2.4539 1.8632 0.9872 0.9872 1.3007 1.3007 1.1231
1.1231 0.9490 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2924.29008083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43964866
PAW double counting = 5706.28098440 -5644.82740940
entropy T*S EENTRO = 0.02588207
eigenvalues EBANDS = -560.35993408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35422346 eV
energy without entropy = -90.38010553 energy(sigma->0) = -90.36285082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1179266E-03 (-0.9997444E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0442228 magnetization
Broyden mixing:
rms(total) = 0.18474E-03 rms(broyden)= 0.18469E-03
rms(prec ) = 0.29524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0995
7.7280 4.5589 2.7050 2.3515 2.3515 0.9897 0.9897 1.2522 1.2522 1.1516
1.1516 1.0573 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2924.27945442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44016608
PAW double counting = 5706.77653437 -5645.32289552
entropy T*S EENTRO = 0.02587487
eigenvalues EBANDS = -560.37125247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35434139 eV
energy without entropy = -90.38021626 energy(sigma->0) = -90.36296634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3372713E-04 (-0.5099976E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0442201 magnetization
Broyden mixing:
rms(total) = 0.19930E-03 rms(broyden)= 0.19925E-03
rms(prec ) = 0.26676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0450
7.7545 4.6870 2.8180 2.5160 2.0571 1.2663 1.2663 0.9848 0.9848 1.1492
1.1492 1.0563 1.0563 0.9204 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2924.28449223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44069019
PAW double counting = 5706.78402826 -5645.33046821
entropy T*S EENTRO = 0.02587963
eigenvalues EBANDS = -560.36669846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35437511 eV
energy without entropy = -90.38025474 energy(sigma->0) = -90.36300166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9249257E-05 (-0.1551884E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0442201 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.74153451
-Hartree energ DENC = -2924.29000160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44085369
PAW double counting = 5706.66763646 -5645.21421483
entropy T*S EENTRO = 0.02588093
eigenvalues EBANDS = -560.36122472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35438436 eV
energy without entropy = -90.38026530 energy(sigma->0) = -90.36301134
--------------------------------------------------------------------------------------------------------
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 -79.6468 2 -79.5328 3 -79.7043 4 -79.6324 5 -93.1285
6 -93.0437 7 -93.0060 8 -92.5844 9 -39.6828 10 -39.6523
11 -39.5974 12 -39.6140 13 -39.5576 14 -39.5556 15 -39.5234
16 -39.3996 17 -39.5244 18 -44.0718
E-fermi : -5.7136 XC(G=0): -2.6444 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2620 2.00000
2 -23.9554 2.00000
3 -23.6213 2.00000
4 -23.2954 2.00000
5 -14.0463 2.00000
6 -13.3403 2.00000
7 -12.4586 2.00000
8 -11.4411 2.00000
9 -10.4395 2.00000
10 -9.9917 2.00000
11 -9.4006 2.00000
12 -9.2991 2.00000
13 -8.8855 2.00000
14 -8.7226 2.00000
15 -8.3167 2.00000
16 -8.0963 2.00000
17 -7.8320 2.00000
18 -7.3182 2.00000
19 -7.2446 2.00000
20 -7.0856 2.00000
21 -6.7433 2.00000
22 -6.2774 2.00050
23 -6.2500 2.00099
24 -5.9884 2.06534
25 -5.8546 1.92324
26 -0.0261 0.00000
27 0.2340 0.00000
28 0.4113 0.00000
29 0.6438 0.00000
30 0.8896 0.00000
31 1.2341 0.00000
32 1.3865 0.00000
33 1.4742 0.00000
34 1.6182 0.00000
35 1.7058 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2625 2.00000
2 -23.9560 2.00000
3 -23.6216 2.00000
4 -23.2959 2.00000
5 -14.0466 2.00000
6 -13.3406 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.752 -0.044 -0.018 0.009 0.055 0.023 -0.011
-16.752 20.555 0.056 0.023 -0.011 -0.071 -0.029 0.014
-0.044 0.056 -10.247 0.019 -0.043 12.657 -0.025 0.057
-0.018 0.023 0.019 -10.247 0.063 -0.025 12.658 -0.085
0.009 -0.011 -0.043 0.063 -10.327 0.057 -0.085 12.764
0.055 -0.071 12.657 -0.025 0.057 -15.553 0.034 -0.076
0.023 -0.029 -0.025 12.658 -0.085 0.034 -15.554 0.114
-0.011 0.014 0.057 -0.085 12.764 -0.076 0.114 -15.697
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.153 0.063 -0.030 0.062 0.025 -0.012
0.573 0.140 0.143 0.059 -0.029 0.028 0.012 -0.006
0.153 0.143 2.281 -0.038 0.084 0.289 -0.026 0.058
0.063 0.059 -0.038 2.295 -0.128 -0.026 0.292 -0.087
-0.030 -0.029 0.084 -0.128 2.440 0.058 -0.088 0.398
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-0.012 -0.006 0.058 -0.087 0.398 0.017 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -93.92037 1111.88679 -66.22696 -45.57427 -101.24832 -660.20934
Hartree 692.05185 1489.99635 742.23725 -27.31456 -61.61981 -474.10006
E(xc) -204.40328 -203.30959 -204.45710 -0.07649 -0.12104 -0.40963
Local -1190.15692 -3139.36354 -1272.04274 65.85915 158.71154 1120.69015
n-local 16.05753 16.42750 16.31849 -0.53261 0.13071 0.38262
augment 8.04613 5.63279 8.14130 0.49682 0.19433 0.49750
Kinetic 761.90141 708.12086 765.53418 7.15105 4.06909 12.84599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8905928 -3.0757886 -2.9625165 0.0090951 0.1165074 -0.3027749
in kB -4.6312422 -4.9279587 -4.7464768 0.0145719 0.1866655 -0.4850992
external PRESSURE = -4.7685592 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.186E+03 0.589E+02 0.495E+02 -.204E+03 -.664E+02 -.363E+01 0.180E+02 0.751E+01 0.376E-03 -.702E-03 -.810E-04
-.321E+02 -.394E+02 0.134E+03 0.175E+02 0.357E+02 -.143E+03 0.146E+02 0.365E+01 0.895E+01 0.136E-03 0.167E-03 0.835E-04
0.409E+02 0.718E+02 -.163E+03 -.317E+02 -.772E+02 0.177E+03 -.918E+01 0.536E+01 -.139E+02 0.947E-04 -.227E-03 0.204E-03
0.334E+02 -.133E+03 0.263E+02 -.110E+02 0.113E+03 -.489E+02 -.224E+02 0.197E+02 0.228E+02 0.719E-03 0.368E-03 -.467E-03
0.109E+03 0.143E+03 -.452E+01 -.112E+03 -.145E+03 0.408E+01 0.250E+01 0.211E+01 0.399E+00 -.177E-03 0.860E-04 0.428E-03
-.166E+03 0.608E+02 0.351E+02 0.169E+03 -.613E+02 -.354E+02 -.370E+01 0.577E+00 0.208E+00 0.456E-03 -.320E-03 0.127E-04
0.990E+02 -.606E+02 -.146E+03 -.101E+03 0.624E+02 0.148E+03 0.213E+01 -.171E+01 -.251E+01 0.392E-03 -.602E-04 -.521E-03
-.472E+02 -.145E+03 0.544E+02 0.483E+02 0.149E+03 -.549E+02 -.110E+01 -.385E+01 0.380E+00 -.207E-04 0.562E-03 0.136E-03
0.834E+01 0.437E+02 -.249E+02 -.827E+01 -.463E+02 0.265E+02 -.594E-01 0.267E+01 -.167E+01 -.181E-04 -.102E-03 0.152E-04
0.451E+02 0.155E+02 0.269E+02 -.475E+02 -.154E+02 -.289E+02 0.248E+01 -.820E-01 0.192E+01 -.868E-04 -.360E-04 0.419E-05
-.315E+02 0.252E+02 0.374E+02 0.329E+02 -.267E+02 -.399E+02 -.133E+01 0.149E+01 0.250E+01 0.901E-04 -.129E-03 -.205E-04
-.453E+02 0.180E+01 -.280E+02 0.473E+02 -.134E+01 0.303E+02 -.202E+01 -.453E+00 -.235E+01 0.910E-04 -.468E-04 0.190E-04
0.498E+02 -.676E+01 -.157E+02 -.530E+02 0.681E+01 0.159E+02 0.316E+01 -.534E-01 -.148E+00 -.670E-04 -.341E-04 -.315E-05
-.793E+01 -.173E+02 -.473E+02 0.930E+01 0.181E+02 0.502E+02 -.135E+01 -.874E+00 -.276E+01 0.481E-04 0.266E-04 0.299E-04
0.248E+02 -.307E+02 0.234E+02 -.275E+02 0.319E+02 -.240E+02 0.274E+01 -.132E+01 0.558E+00 0.513E-04 0.106E-03 0.719E-04
-.272E+02 -.207E+02 0.326E+02 0.291E+02 0.214E+02 -.349E+02 -.187E+01 -.689E+00 0.231E+01 0.176E-04 0.127E-03 -.108E-04
-.273E+02 -.293E+02 -.235E+02 0.285E+02 0.304E+02 0.261E+02 -.111E+01 -.111E+01 -.266E+01 -.673E-04 0.931E-04 -.219E-04
0.376E+02 -.101E+03 0.156E+01 -.402E+02 0.109E+03 -.200E+01 0.259E+01 -.798E+01 0.408E+00 0.244E-03 -.410E-03 -.138E-04
-----------------------------------------------------------------------------------------------
0.176E+02 -.355E+02 -.220E+02 0.568E-13 0.128E-12 -.293E-13 -.176E+02 0.355E+02 0.219E+02 0.228E-02 -.531E-03 -.134E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65972 2.40855 4.86531 -0.007837 0.040254 0.020388
5.26307 4.83024 3.84227 0.026899 -0.026610 -0.011729
3.21438 3.61208 6.80947 0.013441 -0.024142 0.077636
3.21563 6.08965 5.90557 -0.007563 -0.218968 0.191497
3.28563 2.35570 5.75976 -0.023806 -0.069133 -0.034214
5.86896 3.39285 4.34099 -0.095369 0.040352 -0.033966
2.69379 5.12475 7.15724 0.065554 0.086491 -0.179011
5.39406 6.47486 3.78824 0.007608 0.047547 -0.074325
3.30962 1.09081 6.54824 0.010503 0.054937 -0.015739
2.10382 2.39461 4.84909 0.034148 0.004116 0.001983
6.49415 2.70310 3.18515 0.053589 -0.012241 -0.013377
6.83511 3.61290 5.45782 -0.005249 0.006569 -0.022403
1.21027 5.15433 7.23119 -0.102289 -0.007011 0.044835
3.31428 5.53333 8.44224 0.008956 -0.012776 0.068493
4.07312 7.11610 3.51627 0.054874 -0.106472 -0.038843
6.31889 6.81568 2.65917 -0.008515 0.018081 0.078591
5.94426 7.01210 5.06800 0.049187 -0.012452 -0.026807
2.90212 7.00355 5.88455 -0.074130 0.191459 -0.033010
-----------------------------------------------------------------------------------
total drift: 0.025540 0.002085 -0.032140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3543843619 eV
energy without entropy= -90.3802652958 energy(sigma->0) = -90.36301134
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.214
2 1.233 2.975 0.005 4.213
3 1.234 2.982 0.005 4.220
4 1.245 2.949 0.010 4.205
5 0.670 0.957 0.309 1.936
6 0.670 0.957 0.308 1.936
7 0.674 0.962 0.299 1.936
8 0.685 0.970 0.202 1.858
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 154.140
User time (sec): 153.384
System time (sec): 0.756
Elapsed time (sec): 154.305
Maximum memory used (kb): 882612.
Average memory used (kb): N/A
Minor page faults: 116378
Major page faults: 0
Voluntary context switches: 2500