iterations/neb0_image07_iter217_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:37:24
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 0.474 0.230 0.496- 6 1.64 5 1.64
2 0.597 0.461 0.424- 8 1.64 6 1.65
3 0.309 0.349 0.677- 7 1.65 5 1.65
4 0.351 0.549 0.503- 7 1.65 8 1.65
5 0.334 0.217 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.300 0.452- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.511 0.651- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.590 0.434- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.344 0.099 0.670- 5 1.48
10 0.222 0.205 0.484- 5 1.49
11 0.661 0.234 0.327- 6 1.49
12 0.715 0.288 0.563- 6 1.49
13 0.147 0.549 0.650- 7 1.49
14 0.367 0.580 0.758- 7 1.49
15 0.343 0.917 0.501- 18 0.75
16 0.468 0.638 0.297- 8 1.48
17 0.559 0.693 0.522- 8 1.49
18 0.315 0.861 0.542- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474060190 0.229835340 0.495591690
0.597052720 0.461335120 0.423667440
0.308545180 0.349014090 0.676642970
0.351454610 0.549264400 0.502548230
0.334199420 0.217172290 0.580670150
0.615703520 0.300395990 0.452257140
0.291075570 0.510812490 0.651017800
0.495887640 0.590418150 0.434191050
0.343857950 0.099224910 0.669806420
0.222024330 0.205350860 0.483521280
0.660875620 0.233505340 0.327423890
0.715108240 0.287647160 0.562603850
0.147498310 0.549460790 0.650470100
0.367447600 0.580429240 0.758388760
0.342598370 0.917077390 0.501484020
0.468441350 0.637684690 0.296560030
0.558894240 0.693215470 0.521889450
0.315361060 0.860674120 0.542323540
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)
0.47406019 0.22983534 0.49559169
0.59705272 0.46133512 0.42366744
0.30854518 0.34901409 0.67664297
0.35145461 0.54926440 0.50254823
0.33419942 0.21717229 0.58067015
0.61570352 0.30039599 0.45225714
0.29107557 0.51081249 0.65101780
0.49588764 0.59041815 0.43419105
0.34385795 0.09922491 0.66980642
0.22202433 0.20535086 0.48352128
0.66087562 0.23350534 0.32742389
0.71510824 0.28764716 0.56260385
0.14749831 0.54946079 0.65047010
0.36744760 0.58042924 0.75838876
0.34259837 0.91707739 0.50148402
0.46844135 0.63768469 0.29656003
0.55889424 0.69321547 0.52188945
0.31536106 0.86067412 0.54232354
position of ions in cartesian coordinates (Angst):
4.74060190 2.29835340 4.95591690
5.97052720 4.61335120 4.23667440
3.08545180 3.49014090 6.76642970
3.51454610 5.49264400 5.02548230
3.34199420 2.17172290 5.80670150
6.15703520 3.00395990 4.52257140
2.91075570 5.10812490 6.51017800
4.95887640 5.90418150 4.34191050
3.43857950 0.99224910 6.69806420
2.22024330 2.05350860 4.83521280
6.60875620 2.33505340 3.27423890
7.15108240 2.87647160 5.62603850
1.47498310 5.49460790 6.50470100
3.67447600 5.80429240 7.58388760
3.42598370 9.17077390 5.01484020
4.68441350 6.37684690 2.96560030
5.58894240 6.93215470 5.21889450
3.15361060 8.60674120 5.42323540
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4064 (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) : 0.3711590E+03 (-0.1432296E+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 = 1098.14890140
-Hartree energ DENC = -2889.71484086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14871305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00228870
eigenvalues EBANDS = -270.14632955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.15897333 eV
energy without entropy = 371.16126203 energy(sigma->0) = 371.15973623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3674754E+03 (-0.3554247E+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 = 1098.14890140
-Hartree energ DENC = -2889.71484086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14871305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01175518
eigenvalues EBANDS = -637.63575847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68358829 eV
energy without entropy = 3.67183311 energy(sigma->0) = 3.67966990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1003001E+03 (-0.9999886E+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 = 1098.14890140
-Hartree energ DENC = -2889.71484086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14871305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01524137
eigenvalues EBANDS = -737.93937222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.61653927 eV
energy without entropy = -96.63178063 energy(sigma->0) = -96.62161972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4486443E+01 (-0.4474515E+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 = 1098.14890140
-Hartree energ DENC = -2889.71484086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14871305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01903769
eigenvalues EBANDS = -742.42961127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10298200 eV
energy without entropy = -101.12201969 energy(sigma->0) = -101.10932790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8980259E-01 (-0.8974315E-01)
number of electron 50.0000041 magnetization
augmentation part 2.6920133 magnetization
Broyden mixing:
rms(total) = 0.22639E+01 rms(broyden)= 0.22630E+01
rms(prec ) = 0.27659E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -2889.71484086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14871305
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01870738
eigenvalues EBANDS = -742.51908355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19278459 eV
energy without entropy = -101.21149197 energy(sigma->0) = -101.19902038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8608842E+01 (-0.3070735E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1235028 magnetization
Broyden mixing:
rms(total) = 0.11855E+01 rms(broyden)= 0.11851E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -2991.09058310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95692615
PAW double counting = 3149.82524519 -3088.20204817
entropy T*S EENTRO = 0.01962308
eigenvalues EBANDS = -637.87715825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58394251 eV
energy without entropy = -92.60356559 energy(sigma->0) = -92.59048354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8502191E+00 (-0.1745434E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0377440 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47938E+00
rms(prec ) = 0.58299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.1153 1.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3017.41011072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11913001
PAW double counting = 4853.92166625 -4792.41797150
entropy T*S EENTRO = 0.01786477
eigenvalues EBANDS = -612.74835479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73372339 eV
energy without entropy = -91.75158816 energy(sigma->0) = -91.73967831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3725778E+00 (-0.5392785E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0580150 magnetization
Broyden mixing:
rms(total) = 0.16185E+00 rms(broyden)= 0.16184E+00
rms(prec ) = 0.22082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1966 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3032.92906049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40867231
PAW double counting = 5620.35227986 -5558.85781705
entropy T*S EENTRO = 0.01574522
eigenvalues EBANDS = -598.13501799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36114554 eV
energy without entropy = -91.37689076 energy(sigma->0) = -91.36639395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8108405E-01 (-0.1305364E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0591402 magnetization
Broyden mixing:
rms(total) = 0.42042E-01 rms(broyden)= 0.42021E-01
rms(prec ) = 0.84654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.4309 1.0932 1.0932 1.6727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3048.68801964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40958975
PAW double counting = 5920.30656746 -5858.86763519
entropy T*S EENTRO = 0.01518466
eigenvalues EBANDS = -583.23980113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28006149 eV
energy without entropy = -91.29524616 energy(sigma->0) = -91.28512305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8625828E-02 (-0.3937093E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0495835 magnetization
Broyden mixing:
rms(total) = 0.28453E-01 rms(broyden)= 0.28442E-01
rms(prec ) = 0.52051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
2.4873 2.4873 0.9591 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3058.16955837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77755588
PAW double counting = 5932.87868463 -5871.45127417
entropy T*S EENTRO = 0.01564964
eigenvalues EBANDS = -574.10654587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27143566 eV
energy without entropy = -91.28708531 energy(sigma->0) = -91.27665221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4279386E-02 (-0.1101360E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0558781 magnetization
Broyden mixing:
rms(total) = 0.14008E-01 rms(broyden)= 0.14001E-01
rms(prec ) = 0.29605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
2.7339 1.9876 1.6495 0.9730 1.1721 1.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3059.88485214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70718483
PAW double counting = 5855.03597293 -5793.56524350
entropy T*S EENTRO = 0.01594083
eigenvalues EBANDS = -572.36877059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27571505 eV
energy without entropy = -91.29165588 energy(sigma->0) = -91.28102866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2909987E-02 (-0.2388288E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0551007 magnetization
Broyden mixing:
rms(total) = 0.87314E-02 rms(broyden)= 0.87307E-02
rms(prec ) = 0.18501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7899
3.6312 2.5575 2.0459 1.1488 1.1488 0.9695 1.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3062.67234031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80719735
PAW double counting = 5877.47513864 -5816.00466168
entropy T*S EENTRO = 0.01575910
eigenvalues EBANDS = -569.68377074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27862504 eV
energy without entropy = -91.29438414 energy(sigma->0) = -91.28387807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3887303E-02 (-0.1549227E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0547088 magnetization
Broyden mixing:
rms(total) = 0.57783E-02 rms(broyden)= 0.57763E-02
rms(prec ) = 0.10151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
3.7023 2.4039 2.1874 0.9338 1.1270 1.1270 1.1726 1.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3064.38752181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81301581
PAW double counting = 5868.89077682 -5807.41414557
entropy T*S EENTRO = 0.01574188
eigenvalues EBANDS = -567.98443207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28251234 eV
energy without entropy = -91.29825422 energy(sigma->0) = -91.28775963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.2606374E-02 (-0.7362017E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0549366 magnetization
Broyden mixing:
rms(total) = 0.41459E-02 rms(broyden)= 0.41438E-02
rms(prec ) = 0.70382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
4.9464 2.5156 2.3596 0.9161 1.0287 1.1794 1.1794 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3064.77483253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81487061
PAW double counting = 5872.23560759 -5810.76039344
entropy T*S EENTRO = 0.01606643
eigenvalues EBANDS = -567.60048997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28511872 eV
energy without entropy = -91.30118514 energy(sigma->0) = -91.29047419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1883134E-02 (-0.3837682E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0538547 magnetization
Broyden mixing:
rms(total) = 0.34448E-02 rms(broyden)= 0.34435E-02
rms(prec ) = 0.51042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
5.7433 2.7280 2.1592 1.9288 1.1230 1.1230 0.9348 0.9348 0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3065.21080254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82541407
PAW double counting = 5878.73492969 -5817.26344702
entropy T*S EENTRO = 0.01603395
eigenvalues EBANDS = -567.17318260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28700185 eV
energy without entropy = -91.30303580 energy(sigma->0) = -91.29234650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1145327E-02 (-0.1622567E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0537748 magnetization
Broyden mixing:
rms(total) = 0.18089E-02 rms(broyden)= 0.18080E-02
rms(prec ) = 0.28532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9872
6.8116 3.0916 2.5068 2.0176 1.1715 1.1715 0.9343 1.0432 1.0432 1.0336
1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3065.20620649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81837000
PAW double counting = 5876.14060542 -5814.66872584
entropy T*S EENTRO = 0.01596764
eigenvalues EBANDS = -567.17221051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28814718 eV
energy without entropy = -91.30411482 energy(sigma->0) = -91.29346972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8370603E-03 (-0.1465631E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0544345 magnetization
Broyden mixing:
rms(total) = 0.13681E-02 rms(broyden)= 0.13671E-02
rms(prec ) = 0.18701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0030
7.0736 3.4282 2.5282 2.1838 1.5905 1.0383 1.0383 1.1493 1.1493 0.9069
0.9746 0.9746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3065.11744463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81222614
PAW double counting = 5874.38324406 -5812.90952299
entropy T*S EENTRO = 0.01592736
eigenvalues EBANDS = -567.25746677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28898424 eV
energy without entropy = -91.30491160 energy(sigma->0) = -91.29429336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2786332E-03 (-0.3271971E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0542487 magnetization
Broyden mixing:
rms(total) = 0.54189E-03 rms(broyden)= 0.54158E-03
rms(prec ) = 0.72490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0316
7.2364 3.8943 2.5795 2.5795 1.7729 1.0588 1.0588 1.1578 1.1578 1.0790
1.0790 0.9324 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3065.12412086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81246640
PAW double counting = 5873.70846488 -5812.23484121
entropy T*S EENTRO = 0.01597459
eigenvalues EBANDS = -567.25125927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28926287 eV
energy without entropy = -91.30523746 energy(sigma->0) = -91.29458773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1120270E-03 (-0.1874154E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0541821 magnetization
Broyden mixing:
rms(total) = 0.44404E-03 rms(broyden)= 0.44383E-03
rms(prec ) = 0.56940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.6334 4.3355 2.6588 2.4071 1.8580 1.0594 1.0594 1.1697 1.1697 1.1845
1.0238 0.9843 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3065.10744047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81183300
PAW double counting = 5873.64176088 -5812.16792384
entropy T*S EENTRO = 0.01598386
eigenvalues EBANDS = -567.26764094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28937490 eV
energy without entropy = -91.30535876 energy(sigma->0) = -91.29470285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2482288E-04 (-0.2877016E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0541721 magnetization
Broyden mixing:
rms(total) = 0.26708E-03 rms(broyden)= 0.26704E-03
rms(prec ) = 0.35698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
7.7502 4.6084 2.6963 2.4232 2.0358 1.1040 1.1040 1.1643 1.1643 1.1522
1.1522 1.0329 0.8947 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3065.10754957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81217274
PAW double counting = 5874.17216340 -5812.69842361
entropy T*S EENTRO = 0.01596943
eigenvalues EBANDS = -567.26778470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28939972 eV
energy without entropy = -91.30536914 energy(sigma->0) = -91.29472286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1833433E-04 (-0.4581600E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0542015 magnetization
Broyden mixing:
rms(total) = 0.20297E-03 rms(broyden)= 0.20268E-03
rms(prec ) = 0.26736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0381
7.8897 4.7840 2.8857 2.4718 1.8298 1.6388 1.6388 1.1064 1.1064 1.1641
1.1641 1.0822 1.0294 1.0294 0.9526 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3065.10489866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81215814
PAW double counting = 5874.23025830 -5812.75654539
entropy T*S EENTRO = 0.01595274
eigenvalues EBANDS = -567.27039577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28941805 eV
energy without entropy = -91.30537079 energy(sigma->0) = -91.29473563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.9030092E-05 (-0.1843651E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0542015 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.14890140
-Hartree energ DENC = -3065.10870413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81230468
PAW double counting = 5874.33420510 -5812.86068162
entropy T*S EENTRO = 0.01596710
eigenvalues EBANDS = -567.26657082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28942708 eV
energy without entropy = -91.30539418 energy(sigma->0) = -91.29474945
--------------------------------------------------------------------------------------------------------
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 -79.7451 2 -79.7142 3 -79.6788 4 -79.7550 5 -93.1270
6 -93.1714 7 -93.1638 8 -93.1600 9 -39.6687 10 -39.6472
11 -39.6883 12 -39.6471 13 -39.7441 14 -39.7297 15 -40.5838
16 -39.7544 17 -39.6750 18 -40.5742
E-fermi : -5.7224 XC(G=0): -2.5781 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3459 2.00000
2 -23.8140 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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--------------------------------------------------------------------------------------------------------
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
13.691 -16.776 -0.028 -0.021 -0.001 0.036 0.026 0.001
-16.776 20.587 0.036 0.026 0.001 -0.045 -0.033 -0.002
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0.001 -0.002 0.053 -0.082 12.816 -0.072 0.111 -15.768
total augmentation occupancy for first ion, spin component: 1
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0.003 0.003 0.079 -0.121 2.489 0.054 -0.084 0.427
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0.001 0.001 0.054 -0.084 0.427 0.015 -0.024 0.082
------------------------ 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 327.56989 1144.65007 -374.07318 -71.72268 -137.06015 -689.92302
Hartree 981.85175 1618.87758 464.37936 -53.17256 -88.88957 -448.32444
E(xc) -204.45217 -204.03524 -204.83762 0.04026 -0.17656 -0.61695
Local -1884.46627 -3324.43257 -680.55848 126.05380 218.77477 1114.70892
n-local 14.87684 14.71828 15.75549 -0.86904 0.82465 0.99616
augment 7.40085 6.98206 7.88665 0.08041 0.11463 0.72763
Kinetic 746.62643 733.52537 760.87147 -0.33378 6.18620 22.23572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0595998 -2.1813919 -3.0432414 0.0764004 -0.2260255 -0.1959727
in kB -4.9020215 -3.4949767 -4.8758124 0.1224070 -0.3621330 -0.3139829
external PRESSURE = -4.4242702 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.175E+03 0.597E+02 0.358E+02 -.187E+03 -.681E+02 0.470E+00 0.116E+02 0.845E+01 0.849E-04 -.333E-03 -.220E-03
-.186E+03 -.666E+02 0.102E+03 0.202E+03 0.727E+02 -.109E+03 -.161E+02 -.609E+01 0.757E+01 0.335E-03 0.114E-03 -.271E-03
0.960E+02 0.563E+02 -.208E+03 -.971E+02 -.624E+02 0.231E+03 0.115E+01 0.616E+01 -.232E+02 -.219E-03 0.156E-05 0.107E-03
0.128E+03 -.123E+03 0.828E+02 -.145E+03 0.122E+03 -.983E+02 0.162E+02 0.149E+00 0.155E+02 -.196E-03 0.200E-03 -.155E-03
0.103E+03 0.148E+03 -.172E+02 -.105E+03 -.150E+03 0.173E+02 0.255E+01 0.276E+01 -.851E-01 -.200E-03 -.155E-03 0.149E-03
-.164E+03 0.895E+02 0.383E+02 0.167E+03 -.912E+02 -.384E+02 -.308E+01 0.166E+01 0.130E+00 0.224E-03 0.425E-03 -.201E-03
0.101E+03 -.109E+03 -.127E+03 -.102E+03 0.111E+03 0.129E+03 0.826E+00 -.206E+01 -.176E+01 0.186E-05 0.120E-03 0.526E-04
-.519E+02 -.160E+03 0.776E+02 0.524E+02 0.163E+03 -.782E+02 -.513E+00 -.315E+01 0.710E+00 0.217E-03 -.192E-03 -.916E-04
0.600E+01 0.409E+02 -.315E+02 -.579E+01 -.434E+02 0.335E+02 -.212E+00 0.258E+01 -.194E+01 -.159E-04 -.937E-04 0.317E-04
0.439E+02 0.194E+02 0.280E+02 -.462E+02 -.197E+02 -.301E+02 0.239E+01 0.248E+00 0.206E+01 -.505E-04 -.298E-04 -.218E-04
-.271E+02 0.263E+02 0.410E+02 0.281E+02 -.277E+02 -.437E+02 -.961E+00 0.145E+01 0.269E+01 0.334E-04 -.211E-04 -.630E-04
-.435E+02 0.127E+02 -.288E+02 0.456E+02 -.130E+02 0.311E+02 -.211E+01 0.249E+00 -.234E+01 0.531E-04 0.145E-04 0.234E-04
0.492E+02 -.197E+02 -.117E+02 -.522E+02 0.204E+02 0.117E+02 0.309E+01 -.841E+00 0.230E-01 -.396E-04 0.271E-04 0.390E-04
-.112E+02 -.289E+02 -.460E+02 0.128E+02 0.304E+02 0.482E+02 -.162E+01 -.146E+01 -.229E+01 0.153E-04 0.741E-04 0.644E-04
-.500E+00 -.112E+02 0.149E+02 0.239E+01 0.150E+02 -.178E+02 -.186E+01 -.383E+01 0.278E+01 0.381E-04 0.114E-05 0.174E-04
0.322E+01 -.266E+02 0.486E+02 -.385E+01 0.277E+02 -.516E+02 0.601E+00 -.101E+01 0.302E+01 0.247E-04 0.336E-04 -.612E-04
-.277E+02 -.410E+02 -.178E+02 0.291E+02 0.432E+02 0.196E+02 -.132E+01 -.218E+01 -.187E+01 -.659E-05 0.546E-04 0.495E-05
0.162E+02 0.790E+01 -.119E+02 -.181E+02 -.118E+02 0.147E+02 0.186E+01 0.383E+01 -.279E+01 0.355E-04 0.179E-05 0.335E-04
-----------------------------------------------------------------------------------------------
-.138E+01 -.100E+02 -.665E+01 -.675E-13 -.338E-13 0.231E-13 0.136E+01 0.100E+02 0.666E+01 0.335E-03 0.242E-03 -.562E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74060 2.29835 4.95592 0.003197 0.004294 0.029658
5.97053 4.61335 4.23667 -0.107452 -0.063977 0.018873
3.08545 3.49014 6.76643 0.005415 0.008265 -0.064682
3.51455 5.49264 5.02548 0.042572 0.047514 -0.029456
3.34199 2.17172 5.80670 -0.005589 0.023116 0.076043
6.15704 3.00396 4.52257 0.007841 0.032405 0.021993
2.91076 5.10812 6.51018 -0.030381 0.013773 0.060848
4.95888 5.90418 4.34191 0.035522 0.005778 0.076564
3.43858 0.99225 6.69806 -0.003958 0.025154 0.051979
2.22024 2.05351 4.83521 0.019926 -0.043974 -0.033220
6.60876 2.33505 3.27424 0.027506 0.039764 0.010577
7.15108 2.87647 5.62604 -0.024133 -0.073499 -0.020887
1.47498 5.49461 6.50470 0.005136 -0.061896 0.028039
3.67448 5.80429 7.58389 -0.016828 0.030395 -0.024671
3.42598 9.17077 5.01484 0.036178 0.020560 -0.083933
4.68441 6.37685 2.96560 -0.020702 0.087656 -0.034573
5.58894 6.93215 5.21889 0.074107 -0.004758 -0.105507
3.15361 8.60674 5.42324 -0.048356 -0.090569 0.022357
-----------------------------------------------------------------------------------
total drift: -0.013426 0.019479 0.010115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2894270833 eV
energy without entropy= -91.3053941836 energy(sigma->0) = -91.29474945
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.218
2 1.236 2.974 0.005 4.214
3 1.240 2.963 0.006 4.209
4 1.239 2.965 0.005 4.210
5 0.673 0.955 0.304 1.933
6 0.671 0.952 0.307 1.931
7 0.675 0.959 0.302 1.936
8 0.674 0.956 0.304 1.934
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.672
User time (sec): 158.792
System time (sec): 0.880
Elapsed time (sec): 159.828
Maximum memory used (kb): 889540.
Average memory used (kb): N/A
Minor page faults: 167882
Major page faults: 0
Voluntary context switches: 2631