./iterations/neb0_image02_iter169_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 04:22:18
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 0.464 0.252 0.490- 6 1.64 5 1.64
2 0.529 0.485 0.370- 6 1.64 8 1.65
3 0.319 0.362 0.690- 5 1.64 7 1.65
4 0.267 0.616 0.601- 18 0.97 7 1.65
5 0.329 0.239 0.581- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.343 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.508 0.725- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.550 0.648 0.363- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.337 0.111 0.656- 5 1.49
10 0.210 0.242 0.491- 5 1.49
11 0.648 0.266 0.319- 6 1.49
12 0.685 0.372 0.539- 6 1.49
13 0.106 0.492 0.741- 7 1.48
14 0.319 0.557 0.849- 7 1.49
15 0.422 0.712 0.321- 8 1.49
16 0.657 0.682 0.265- 8 1.49
17 0.589 0.701 0.497- 8 1.50
18 0.340 0.680 0.600- 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)
0.463974160 0.252334750 0.489869190
0.529085990 0.485199610 0.370267830
0.319139700 0.362248430 0.690189520
0.267438450 0.616344270 0.601467140
0.328526070 0.239491810 0.581415580
0.586407580 0.343440890 0.430091670
0.252022700 0.508429450 0.725492760
0.549700140 0.648480190 0.362759320
0.336873630 0.111208850 0.656234830
0.210210310 0.242127620 0.490839020
0.648039150 0.266320880 0.319086380
0.684719360 0.372175410 0.538908870
0.105839940 0.491628300 0.741239360
0.318918130 0.557336300 0.849250000
0.421990040 0.712496680 0.321238780
0.657464990 0.681823080 0.265344350
0.589294890 0.701335560 0.497073550
0.340440840 0.680095830 0.600289990
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)
0.46397416 0.25233475 0.48986919
0.52908599 0.48519961 0.37026783
0.31913970 0.36224843 0.69018952
0.26743845 0.61634427 0.60146714
0.32852607 0.23949181 0.58141558
0.58640758 0.34344089 0.43009167
0.25202270 0.50842945 0.72549276
0.54970014 0.64848019 0.36275932
0.33687363 0.11120885 0.65623483
0.21021031 0.24212762 0.49083902
0.64803915 0.26632088 0.31908638
0.68471936 0.37217541 0.53890887
0.10583994 0.49162830 0.74123936
0.31891813 0.55733630 0.84925000
0.42199004 0.71249668 0.32123878
0.65746499 0.68182308 0.26534435
0.58929489 0.70133556 0.49707355
0.34044084 0.68009583 0.60028999
position of ions in cartesian coordinates (Angst):
4.63974160 2.52334750 4.89869190
5.29085990 4.85199610 3.70267830
3.19139700 3.62248430 6.90189520
2.67438450 6.16344270 6.01467140
3.28526070 2.39491810 5.81415580
5.86407580 3.43440890 4.30091670
2.52022700 5.08429450 7.25492760
5.49700140 6.48480190 3.62759320
3.36873630 1.11208850 6.56234830
2.10210310 2.42127620 4.90839020
6.48039150 2.66320880 3.19086380
6.84719360 3.72175410 5.38908870
1.05839940 4.91628300 7.41239360
3.18918130 5.57336300 8.49250000
4.21990040 7.12496680 3.21238780
6.57464990 6.81823080 2.65344350
5.89294890 7.01335560 4.97073550
3.40440840 6.80095830 6.00289990
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1346
Maximum index for augmentation-charges 4068 (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) : 0.3638017E+03 (-0.1432956E+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 = 861.77238719
-Hartree energ DENC = -2656.25365772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83753294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00964277
eigenvalues EBANDS = -274.28898107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.80174210 eV
energy without entropy = 363.79209933 energy(sigma->0) = 363.79852784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3619524E+03 (-0.3499742E+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 = 861.77238719
-Hartree energ DENC = -2656.25365772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83753294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00875567
eigenvalues EBANDS = -636.24051229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.84932379 eV
energy without entropy = 1.84056811 energy(sigma->0) = 1.84640523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9751103E+02 (-0.9717356E+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 = 861.77238719
-Hartree energ DENC = -2656.25365772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83753294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055599
eigenvalues EBANDS = -733.76334571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66170932 eV
energy without entropy = -95.68226531 energy(sigma->0) = -95.66856132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4568847E+01 (-0.4558061E+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 = 861.77238719
-Hartree energ DENC = -2656.25365772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83753294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02561723
eigenvalues EBANDS = -738.33725363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23055600 eV
energy without entropy = -100.25617323 energy(sigma->0) = -100.23909508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9096292E-01 (-0.9093324E-01)
number of electron 50.0000157 magnetization
augmentation part 2.6722240 magnetization
Broyden mixing:
rms(total) = 0.22223E+01 rms(broyden)= 0.22213E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2656.25365772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83753294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02521656
eigenvalues EBANDS = -738.42781588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32151892 eV
energy without entropy = -100.34673548 energy(sigma->0) = -100.32992444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8642706E+01 (-0.3101319E+01)
number of electron 50.0000140 magnetization
augmentation part 2.1094212 magnetization
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11711E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2759.41040002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60996409
PAW double counting = 3104.78921167 -3043.20589614
entropy T*S EENTRO = 0.02280935
eigenvalues EBANDS = -631.89204033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67881300 eV
energy without entropy = -91.70162235 energy(sigma->0) = -91.68641612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8167978E+00 (-0.1842012E+00)
number of electron 50.0000138 magnetization
augmentation part 2.0212485 magnetization
Broyden mixing:
rms(total) = 0.48463E+00 rms(broyden)= 0.48456E+00
rms(prec ) = 0.59117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1454 1.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2785.62622811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70189088
PAW double counting = 4733.68895560 -4672.21569663
entropy T*S EENTRO = 0.02161438
eigenvalues EBANDS = -606.84008965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86201515 eV
energy without entropy = -90.88362953 energy(sigma->0) = -90.86921995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3815052E+00 (-0.5586412E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0451989 magnetization
Broyden mixing:
rms(total) = 0.16940E+00 rms(broyden)= 0.16939E+00
rms(prec ) = 0.23052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2017 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2800.40449760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92815877
PAW double counting = 5439.93589916 -5378.46243736
entropy T*S EENTRO = 0.02092821
eigenvalues EBANDS = -592.90609952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48050997 eV
energy without entropy = -90.50143818 energy(sigma->0) = -90.48748604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8677928E-01 (-0.1369866E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0484530 magnetization
Broyden mixing:
rms(total) = 0.43121E-01 rms(broyden)= 0.43098E-01
rms(prec ) = 0.85624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
2.3903 1.1059 1.1059 1.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2816.50944125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96915957
PAW double counting = 5752.54941356 -5691.13273422
entropy T*S EENTRO = 0.02064428
eigenvalues EBANDS = -577.69831100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39373069 eV
energy without entropy = -90.41437497 energy(sigma->0) = -90.40061211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5598549E-02 (-0.4984254E-02)
number of electron 50.0000137 magnetization
augmentation part 2.0374064 magnetization
Broyden mixing:
rms(total) = 0.33091E-01 rms(broyden)= 0.33076E-01
rms(prec ) = 0.55058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
2.2523 2.2523 0.9161 1.1192 1.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2825.42561398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34717628
PAW double counting = 5791.06367931 -5729.66199832
entropy T*S EENTRO = 0.02034097
eigenvalues EBANDS = -569.13925478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38813214 eV
energy without entropy = -90.40847311 energy(sigma->0) = -90.39491246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3464072E-02 (-0.7510738E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0400562 magnetization
Broyden mixing:
rms(total) = 0.13173E-01 rms(broyden)= 0.13171E-01
rms(prec ) = 0.32347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6655 1.9715 1.0625 1.1195 1.2226 1.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2826.01630237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27815669
PAW double counting = 5736.39706443 -5674.96154528
entropy T*S EENTRO = 0.02034427
eigenvalues EBANDS = -568.51685234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39159621 eV
energy without entropy = -90.41194048 energy(sigma->0) = -90.39837763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3196967E-02 (-0.7524413E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0444006 magnetization
Broyden mixing:
rms(total) = 0.13782E-01 rms(broyden)= 0.13771E-01
rms(prec ) = 0.24229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
2.6290 2.6290 0.9652 1.1366 1.1366 1.0529 1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2828.49845667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35162022
PAW double counting = 5735.68650531 -5674.23773578
entropy T*S EENTRO = 0.02013797
eigenvalues EBANDS = -566.12440260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39479318 eV
energy without entropy = -90.41493115 energy(sigma->0) = -90.40150583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2526097E-02 (-0.1986882E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0425795 magnetization
Broyden mixing:
rms(total) = 0.82403E-02 rms(broyden)= 0.82383E-02
rms(prec ) = 0.15424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
3.3276 2.5453 2.0281 0.9274 1.0839 1.0839 1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2829.45584518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34331481
PAW double counting = 5717.57959771 -5656.12879339
entropy T*S EENTRO = 0.02011388
eigenvalues EBANDS = -565.16324547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39731927 eV
energy without entropy = -90.41743315 energy(sigma->0) = -90.40402390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3143943E-02 (-0.1404314E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0411783 magnetization
Broyden mixing:
rms(total) = 0.68785E-02 rms(broyden)= 0.68759E-02
rms(prec ) = 0.10280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
4.2649 2.4274 2.4274 1.1449 1.1449 1.0535 0.8855 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2830.98688547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38442588
PAW double counting = 5728.58801218 -5667.13770276
entropy T*S EENTRO = 0.02000582
eigenvalues EBANDS = -563.67585724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40046322 eV
energy without entropy = -90.42046903 energy(sigma->0) = -90.40713182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1955248E-02 (-0.3538056E-04)
number of electron 50.0000137 magnetization
augmentation part 2.0402585 magnetization
Broyden mixing:
rms(total) = 0.52320E-02 rms(broyden)= 0.52311E-02
rms(prec ) = 0.75411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7789
5.1381 2.6801 2.3744 1.4620 1.0525 1.0525 1.0712 1.0712 0.9435 0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2831.50919232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39822331
PAW double counting = 5732.27971899 -5670.83173106
entropy T*S EENTRO = 0.01996081
eigenvalues EBANDS = -563.16693659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40241846 eV
energy without entropy = -90.42237927 energy(sigma->0) = -90.40907207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1513724E-02 (-0.1024775E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0425934 magnetization
Broyden mixing:
rms(total) = 0.39910E-02 rms(broyden)= 0.39856E-02
rms(prec ) = 0.54681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8342
5.8396 2.7954 2.6062 1.7565 1.0130 1.0130 1.1328 1.1328 1.0667 0.9457
0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2831.38014293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37874573
PAW double counting = 5725.00483915 -5663.55164105
entropy T*S EENTRO = 0.01996766
eigenvalues EBANDS = -563.28323912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40393219 eV
energy without entropy = -90.42389984 energy(sigma->0) = -90.41058807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7245756E-03 (-0.1584324E-04)
number of electron 50.0000137 magnetization
augmentation part 2.0423124 magnetization
Broyden mixing:
rms(total) = 0.25312E-02 rms(broyden)= 0.25310E-02
rms(prec ) = 0.31881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
6.2452 2.9407 2.2726 2.2726 1.0348 1.0348 1.1639 1.1639 1.0455 1.0455
0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2831.47028668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38043258
PAW double counting = 5727.78525639 -5666.33340458
entropy T*S EENTRO = 0.01997770
eigenvalues EBANDS = -563.19417055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40465676 eV
energy without entropy = -90.42463446 energy(sigma->0) = -90.41131600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3115569E-03 (-0.8625628E-05)
number of electron 50.0000137 magnetization
augmentation part 2.0421181 magnetization
Broyden mixing:
rms(total) = 0.90787E-03 rms(broyden)= 0.90663E-03
rms(prec ) = 0.12746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
6.9948 3.4798 2.4683 2.3428 1.5253 1.0464 1.0464 1.1821 1.1821 1.0521
1.0521 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2831.41593306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37667406
PAW double counting = 5728.37018538 -5666.91794000
entropy T*S EENTRO = 0.01995469
eigenvalues EBANDS = -563.24544777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40496832 eV
energy without entropy = -90.42492301 energy(sigma->0) = -90.41161988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1626622E-03 (-0.3485649E-05)
number of electron 50.0000137 magnetization
augmentation part 2.0417111 magnetization
Broyden mixing:
rms(total) = 0.62768E-03 rms(broyden)= 0.62668E-03
rms(prec ) = 0.83348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
7.3121 3.9671 2.6247 2.1787 1.6004 1.0527 1.0527 1.1568 1.1568 1.1089
1.1089 0.9623 0.8515 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2831.45987840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37944534
PAW double counting = 5730.56526036 -5669.11372332
entropy T*S EENTRO = 0.01994234
eigenvalues EBANDS = -563.20371568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40513098 eV
energy without entropy = -90.42507332 energy(sigma->0) = -90.41177843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3154327E-04 (-0.3479733E-06)
number of electron 50.0000137 magnetization
augmentation part 2.0417249 magnetization
Broyden mixing:
rms(total) = 0.53022E-03 rms(broyden)= 0.53017E-03
rms(prec ) = 0.68037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
7.5013 4.1152 2.4171 2.3361 2.3361 1.0564 1.0564 1.2139 1.2139 1.3391
1.1567 1.1567 0.9118 0.8552 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2831.45031442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37895647
PAW double counting = 5730.17077232 -5668.71912503
entropy T*S EENTRO = 0.01995526
eigenvalues EBANDS = -563.21294551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40516253 eV
energy without entropy = -90.42511779 energy(sigma->0) = -90.41181428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5668750E-04 (-0.1141029E-05)
number of electron 50.0000137 magnetization
augmentation part 2.0417774 magnetization
Broyden mixing:
rms(total) = 0.34871E-03 rms(broyden)= 0.34851E-03
rms(prec ) = 0.44627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9673
7.7260 4.4978 2.7653 2.7653 2.1255 1.5889 1.0544 1.0544 1.0513 1.0513
1.0951 1.0951 0.9268 0.9268 0.8906 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2831.43310994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37845498
PAW double counting = 5728.94925999 -5667.49751873
entropy T*S EENTRO = 0.01996781
eigenvalues EBANDS = -563.22981170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40521921 eV
energy without entropy = -90.42518702 energy(sigma->0) = -90.41187515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4660295E-05 (-0.3615376E-06)
number of electron 50.0000137 magnetization
augmentation part 2.0417774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.77238719
-Hartree energ DENC = -2831.42931412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37824274
PAW double counting = 5728.96168395 -5667.50985211
entropy T*S EENTRO = 0.01995606
eigenvalues EBANDS = -563.23347877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40522387 eV
energy without entropy = -90.42517994 energy(sigma->0) = -90.41187590
--------------------------------------------------------------------------------------------------------
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 -79.6911 2 -79.6932 3 -79.6280 4 -79.6502 5 -93.1055
6 -93.1157 7 -92.9580 8 -92.8276 9 -39.6726 10 -39.6239
11 -39.6281 12 -39.6315 13 -39.5457 14 -39.6483 15 -39.8095
16 -39.7626 17 -39.8279 18 -44.0033
E-fermi : -5.7915 XC(G=0): -2.6650 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2088 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
13.681 -16.763 -0.038 -0.015 0.006 0.048 0.019 -0.008
-16.763 20.570 0.048 0.020 -0.008 -0.061 -0.025 0.010
-0.038 0.048 -10.251 0.023 -0.044 12.662 -0.031 0.059
-0.015 0.020 0.023 -10.260 0.067 -0.031 12.674 -0.090
0.006 -0.008 -0.044 0.067 -10.334 0.059 -0.090 12.774
0.048 -0.061 12.662 -0.031 0.059 -15.560 0.041 -0.079
0.019 -0.025 -0.031 12.674 -0.090 0.041 -15.577 0.121
-0.008 0.010 0.059 -0.090 12.774 -0.079 0.121 -15.710
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.132 0.053 -0.021 0.053 0.021 -0.008
0.578 0.140 0.123 0.050 -0.019 0.024 0.010 -0.004
0.132 0.123 2.278 -0.045 0.088 0.284 -0.031 0.060
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-0.008 -0.004 0.060 -0.093 0.398 0.017 -0.026 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 -30.65746 933.40030 -40.97255 -12.44514 -141.56566 -595.77359
Hartree 723.50324 1358.92561 749.01265 -41.88055 -83.44502 -429.97559
E(xc) -204.23234 -203.47576 -204.39001 0.17722 -0.13459 -0.29116
Local -1273.46028 -2843.88386 -1301.72924 66.76450 218.85766 1013.69007
n-local 16.85750 16.72701 15.99726 0.20377 -0.41497 -0.24857
augment 7.27992 6.33457 8.13196 -0.77483 0.31597 0.41914
Kinetic 750.30604 721.31920 763.41456 -12.00916 6.36105 11.93438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8703267 -3.1198722 -3.0023069 0.0358073 -0.0255670 -0.2453150
in kB -4.5987723 -4.9985885 -4.8102281 0.0573697 -0.0409629 -0.3930381
external PRESSURE = -4.8025296 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.169E+03 0.510E+02 0.455E+02 -.185E+03 -.574E+02 -.243E+01 0.156E+02 0.631E+01 -.524E-05 0.212E-04 0.516E-03
-.168E+02 -.402E+02 0.128E+03 0.151E+01 0.355E+02 -.138E+03 0.153E+02 0.465E+01 0.105E+02 0.882E-03 0.455E-03 0.135E-03
0.171E+02 0.644E+02 -.158E+03 -.595E+01 -.686E+02 0.173E+03 -.111E+02 0.413E+01 -.147E+02 0.167E-03 -.643E-03 0.403E-03
0.105E+03 -.142E+03 0.518E+02 -.133E+03 0.137E+03 -.756E+02 0.284E+02 0.510E+01 0.237E+02 -.835E-03 0.622E-03 -.266E-03
0.100E+03 0.142E+03 -.379E+01 -.103E+03 -.145E+03 0.338E+01 0.270E+01 0.236E+01 0.411E+00 -.102E-02 -.489E-04 0.118E-02
-.159E+03 0.600E+02 0.311E+02 0.163E+03 -.608E+02 -.312E+02 -.385E+01 0.759E+00 0.719E-01 0.126E-02 -.726E-04 0.147E-04
0.849E+02 -.468E+02 -.142E+03 -.869E+02 0.485E+02 0.144E+03 0.203E+01 -.180E+01 -.238E+01 0.248E-04 0.188E-03 -.505E-03
-.438E+02 -.142E+03 0.477E+02 0.444E+02 0.146E+03 -.479E+02 -.579E+00 -.332E+01 0.166E+00 0.666E-04 0.887E-03 0.143E-04
0.580E+01 0.445E+02 -.236E+02 -.562E+01 -.472E+02 0.252E+02 -.177E+00 0.274E+01 -.160E+01 -.851E-04 -.887E-04 0.968E-04
0.441E+02 0.161E+02 0.268E+02 -.466E+02 -.160E+02 -.288E+02 0.249E+01 -.539E-01 0.193E+01 -.950E-04 -.456E-04 0.993E-04
-.305E+02 0.274E+02 0.355E+02 0.318E+02 -.291E+02 -.378E+02 -.132E+01 0.166E+01 0.240E+01 0.893E-04 -.805E-04 -.437E-04
-.441E+02 -.158E+00 -.273E+02 0.461E+02 0.739E+00 0.296E+02 -.206E+01 -.584E+00 -.228E+01 0.962E-04 -.122E-04 0.621E-04
0.491E+02 -.260E+00 -.183E+02 -.524E+02 -.137E+00 0.187E+02 0.319E+01 0.340E+00 -.330E+00 -.633E-04 0.469E-05 0.358E-05
-.957E+01 -.187E+02 -.453E+02 0.110E+02 0.197E+02 0.480E+02 -.140E+01 -.102E+01 -.264E+01 0.514E-05 0.535E-04 0.529E-04
0.243E+02 -.289E+02 0.222E+02 -.271E+02 0.302E+02 -.231E+02 0.271E+01 -.135E+01 0.886E+00 0.262E-04 0.780E-04 0.203E-04
-.302E+02 -.200E+02 0.284E+02 0.324E+02 0.207E+02 -.304E+02 -.226E+01 -.700E+00 0.204E+01 -.968E-05 0.767E-04 -.143E-04
-.217E+02 -.285E+02 -.248E+02 0.225E+02 0.296E+02 0.275E+02 -.856E+00 -.108E+01 -.271E+01 -.228E-04 0.740E-04 0.220E-04
-.569E+02 -.778E+02 -.166E+01 0.631E+02 0.834E+02 0.139E+01 -.616E+01 -.560E+01 0.304E+00 -.498E-03 -.298E-03 0.217E-04
-----------------------------------------------------------------------------------------------
-.248E+02 -.218E+02 -.221E+02 -.639E-13 -.426E-13 0.426E-13 0.248E+02 0.218E+02 0.222E+02 -.126E-04 0.117E-02 0.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63974 2.52335 4.89869 0.040901 0.011502 -0.019478
5.29086 4.85200 3.70268 -0.000406 -0.002731 -0.012165
3.19140 3.62248 6.90190 0.044483 -0.031369 -0.016471
2.67438 6.16344 6.01467 0.023903 0.107662 -0.050664
3.28526 2.39492 5.81416 -0.010214 0.051623 0.001386
5.86408 3.43441 4.30092 0.007632 -0.023440 0.010741
2.52023 5.08429 7.25493 -0.036551 -0.021797 0.003692
5.49700 6.48480 3.62759 0.056332 -0.028588 0.013835
3.36874 1.11209 6.56235 0.010621 0.024239 0.009928
2.10210 2.42128 4.90839 -0.008599 0.001563 0.009443
6.48039 2.66321 3.19086 -0.000084 -0.002931 0.003425
6.84719 3.72175 5.38909 -0.041074 -0.002089 -0.024180
1.05840 4.91628 7.41239 -0.093218 -0.056447 0.056536
3.18918 5.57336 8.49250 0.012061 0.011778 -0.020917
4.21990 7.12497 3.21239 -0.037044 -0.026449 -0.020952
6.57465 6.81823 2.65344 0.004126 0.020844 -0.024795
5.89295 7.01336 4.97074 -0.027802 0.009199 0.041470
3.40441 6.80096 6.00290 0.054936 -0.042569 0.039165
-----------------------------------------------------------------------------------
total drift: 0.018481 -0.010287 0.020933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4052238743 eV
energy without entropy= -90.4251799388 energy(sigma->0) = -90.41187590
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.234 2.973 0.005 4.213
3 1.236 2.973 0.005 4.214
4 1.244 2.949 0.010 4.203
5 0.671 0.957 0.307 1.935
6 0.670 0.957 0.309 1.935
7 0.675 0.963 0.301 1.939
8 0.687 0.980 0.204 1.871
9 0.152 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 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 156.747
User time (sec): 155.531
System time (sec): 1.216
Elapsed time (sec): 156.906
Maximum memory used (kb): 889176.
Average memory used (kb): N/A
Minor page faults: 147364
Major page faults: 0
Voluntary context switches: 2985