./iterations/neb0_image09_iter97_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:00:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 6 1.64 5 1.65
2 0.561 0.452 0.401- 8 1.64 6 1.65
3 0.328 0.354 0.676- 5 1.65 7 1.65
4 0.369 0.584 0.539- 8 1.64 7 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.515 0.670- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.680- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.880 0.414- 18 0.76
16 0.477 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 15 0.76
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)
0.472164830 0.213679880 0.494746030
0.561119150 0.452244410 0.400831600
0.328026800 0.353867450 0.676148930
0.368951250 0.584250680 0.538903050
0.335458800 0.216313300 0.586229820
0.603116450 0.299375040 0.444943400
0.296474130 0.515357380 0.670195930
0.506901800 0.599147300 0.450825290
0.339568870 0.101757070 0.680486300
0.218186280 0.209765390 0.494541970
0.659096070 0.232406320 0.325055870
0.701993380 0.305979980 0.556425280
0.150200720 0.538062070 0.656534490
0.351349940 0.575472920 0.794563650
0.323277640 0.880210980 0.414004390
0.476556410 0.678843060 0.329572610
0.611740880 0.663690430 0.535014820
0.305902770 0.852094300 0.482034540
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)
0.47216483 0.21367988 0.49474603
0.56111915 0.45224441 0.40083160
0.32802680 0.35386745 0.67614893
0.36895125 0.58425068 0.53890305
0.33545880 0.21631330 0.58622982
0.60311645 0.29937504 0.44494340
0.29647413 0.51535738 0.67019593
0.50690180 0.59914730 0.45082529
0.33956887 0.10175707 0.68048630
0.21818628 0.20976539 0.49454197
0.65909607 0.23240632 0.32505587
0.70199338 0.30597998 0.55642528
0.15020072 0.53806207 0.65653449
0.35134994 0.57547292 0.79456365
0.32327764 0.88021098 0.41400439
0.47655641 0.67884306 0.32957261
0.61174088 0.66369043 0.53501482
0.30590277 0.85209430 0.48203454
position of ions in cartesian coordinates (Angst):
4.72164830 2.13679880 4.94746030
5.61119150 4.52244410 4.00831600
3.28026800 3.53867450 6.76148930
3.68951250 5.84250680 5.38903050
3.35458800 2.16313300 5.86229820
6.03116450 2.99375040 4.44943400
2.96474130 5.15357380 6.70195930
5.06901800 5.99147300 4.50825290
3.39568870 1.01757070 6.80486300
2.18186280 2.09765390 4.94541970
6.59096070 2.32406320 3.25055870
7.01993380 3.05979980 5.56425280
1.50200720 5.38062070 6.56534490
3.51349940 5.75472920 7.94563650
3.23277640 8.80210980 4.14004390
4.76556410 6.78843060 3.29572610
6.11740880 6.63690430 5.35014820
3.05902770 8.52094300 4.82034540
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743294E+03 (-0.1427905E+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 = 1074.34086679
-Hartree energ DENC = -2866.20510667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06431055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768535
eigenvalues EBANDS = -266.61321401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.32936001 eV
energy without entropy = 374.31167466 energy(sigma->0) = 374.32346489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718739E+03 (-0.3595182E+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 = 1074.34086679
-Hartree energ DENC = -2866.20510667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06431055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00445974
eigenvalues EBANDS = -638.47385211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.45549630 eV
energy without entropy = 2.45103656 energy(sigma->0) = 2.45400972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9912809E+02 (-0.9879023E+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 = 1074.34086679
-Hartree energ DENC = -2866.20510667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06431055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433635
eigenvalues EBANDS = -737.61182361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67259860 eV
energy without entropy = -96.68693495 energy(sigma->0) = -96.67737738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4538090E+01 (-0.4528676E+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 = 1074.34086679
-Hartree energ DENC = -2866.20510667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06431055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837937
eigenvalues EBANDS = -742.15395617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21068813 eV
energy without entropy = -101.22906751 energy(sigma->0) = -101.21681459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9002338E-01 (-0.8998379E-01)
number of electron 50.0000001 magnetization
augmentation part 2.6970632 magnetization
Broyden mixing:
rms(total) = 0.22646E+01 rms(broyden)= 0.22637E+01
rms(prec ) = 0.27679E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -2866.20510667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06431055
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01806418
eigenvalues EBANDS = -742.24366435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30071151 eV
energy without entropy = -101.31877569 energy(sigma->0) = -101.30673290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8636332E+01 (-0.3084494E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1285806 magnetization
Broyden mixing:
rms(total) = 0.11883E+01 rms(broyden)= 0.11879E+01
rms(prec ) = 0.13205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -2968.02298041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88690221
PAW double counting = 3150.97892061 -3089.36518462
entropy T*S EENTRO = 0.01680398
eigenvalues EBANDS = -637.13485968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66437992 eV
energy without entropy = -92.68118390 energy(sigma->0) = -92.66998125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8633656E+00 (-0.1705518E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0428176 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47948E+00
rms(prec ) = 0.58368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1136 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -2994.28764480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05515706
PAW double counting = 4858.72821064 -4797.23706571
entropy T*S EENTRO = 0.01495768
eigenvalues EBANDS = -612.05064714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80101429 eV
energy without entropy = -91.81597197 energy(sigma->0) = -91.80600018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768517E+00 (-0.5475809E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0619468 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16261E+00
rms(prec ) = 0.22208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1926 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3009.95038223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35744711
PAW double counting = 5626.62956540 -5565.14857740
entropy T*S EENTRO = 0.01383339
eigenvalues EBANDS = -597.30206690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42416264 eV
energy without entropy = -91.43799602 energy(sigma->0) = -91.42877377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8232990E-01 (-0.1304213E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0639721 magnetization
Broyden mixing:
rms(total) = 0.42360E-01 rms(broyden)= 0.42339E-01
rms(prec ) = 0.85928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.4421 1.0959 1.0959 1.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3025.75856552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35954223
PAW double counting = 5924.91396577 -5863.48607725
entropy T*S EENTRO = 0.01377920
eigenvalues EBANDS = -582.36049517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34183274 eV
energy without entropy = -91.35561194 energy(sigma->0) = -91.34642581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8995217E-02 (-0.4507681E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0534115 magnetization
Broyden mixing:
rms(total) = 0.30194E-01 rms(broyden)= 0.30182E-01
rms(prec ) = 0.53423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.4954 2.4954 0.9533 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3035.71778952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74970550
PAW double counting = 5938.22732674 -5876.81418434
entropy T*S EENTRO = 0.01407299
eigenvalues EBANDS = -572.76798688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33283752 eV
energy without entropy = -91.34691051 energy(sigma->0) = -91.33752852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4541470E-02 (-0.1303393E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0608131 magnetization
Broyden mixing:
rms(total) = 0.14811E-01 rms(broyden)= 0.14803E-01
rms(prec ) = 0.30169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
2.8034 1.9594 1.9594 0.9519 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3036.98762703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65296211
PAW double counting = 5854.24138795 -5792.78035483
entropy T*S EENTRO = 0.01402321
eigenvalues EBANDS = -571.45378839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33737899 eV
energy without entropy = -91.35140221 energy(sigma->0) = -91.34205340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2922914E-02 (-0.2941052E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0609198 magnetization
Broyden mixing:
rms(total) = 0.10890E-01 rms(broyden)= 0.10889E-01
rms(prec ) = 0.19233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7727
3.5853 2.5357 2.0185 0.9893 0.9893 1.1455 1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3040.02220690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75679612
PAW double counting = 5874.89052559 -5813.42767554
entropy T*S EENTRO = 0.01396925
eigenvalues EBANDS = -568.52772842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34030191 eV
energy without entropy = -91.35427116 energy(sigma->0) = -91.34495832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3707120E-02 (-0.1370060E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0587026 magnetization
Broyden mixing:
rms(total) = 0.44977E-02 rms(broyden)= 0.44948E-02
rms(prec ) = 0.90455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8383
4.2049 2.4874 2.2387 1.4019 0.9500 1.0946 1.1645 1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3041.60395201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77039308
PAW double counting = 5874.15478691 -5812.69230538
entropy T*S EENTRO = 0.01401377
eigenvalues EBANDS = -566.96296340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34400903 eV
energy without entropy = -91.35802280 energy(sigma->0) = -91.34868028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3453920E-02 (-0.7226768E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0581071 magnetization
Broyden mixing:
rms(total) = 0.35322E-02 rms(broyden)= 0.35296E-02
rms(prec ) = 0.57716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8949
5.4015 2.6492 2.3270 1.5042 0.9110 1.0649 1.0649 1.0656 1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.25172019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77818866
PAW double counting = 5880.64554586 -5819.18438416
entropy T*S EENTRO = 0.01407154
eigenvalues EBANDS = -566.32518263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34746295 eV
energy without entropy = -91.36153448 energy(sigma->0) = -91.35215346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1287231E-02 (-0.1341802E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0576975 magnetization
Broyden mixing:
rms(total) = 0.34802E-02 rms(broyden)= 0.34798E-02
rms(prec ) = 0.49445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
6.0982 2.7644 2.3384 1.8962 1.1847 1.1847 0.9427 0.9427 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.44371060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78229232
PAW double counting = 5882.27247651 -5820.81261394
entropy T*S EENTRO = 0.01404784
eigenvalues EBANDS = -566.13726030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34875018 eV
energy without entropy = -91.36279802 energy(sigma->0) = -91.35343279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1439704E-02 (-0.3563854E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0588164 magnetization
Broyden mixing:
rms(total) = 0.18317E-02 rms(broyden)= 0.18289E-02
rms(prec ) = 0.26513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
6.9026 3.2129 2.5470 1.9541 1.2697 1.1575 1.1575 0.9545 0.9545 1.0250
1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.29995070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76867247
PAW double counting = 5875.94657248 -5814.48429041
entropy T*S EENTRO = 0.01401397
eigenvalues EBANDS = -566.27122566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35018988 eV
energy without entropy = -91.36420385 energy(sigma->0) = -91.35486121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3943914E-03 (-0.5768087E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0588760 magnetization
Broyden mixing:
rms(total) = 0.12831E-02 rms(broyden)= 0.12828E-02
rms(prec ) = 0.16921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9913
7.0134 3.3229 2.5493 2.2728 1.5209 1.0596 1.0596 1.1105 1.1105 0.9171
0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.30079667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76807678
PAW double counting = 5876.52382094 -5815.06187754
entropy T*S EENTRO = 0.01403466
eigenvalues EBANDS = -566.26986043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35058427 eV
energy without entropy = -91.36461894 energy(sigma->0) = -91.35526250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2597933E-03 (-0.4970891E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0588476 magnetization
Broyden mixing:
rms(total) = 0.11431E-02 rms(broyden)= 0.11426E-02
rms(prec ) = 0.14170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.3025 4.0810 2.5836 2.3966 1.8002 1.1635 1.1635 1.0874 1.0874 0.9300
0.9300 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.25441129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76553779
PAW double counting = 5875.75678167 -5814.29461098
entropy T*S EENTRO = 0.01404428
eigenvalues EBANDS = -566.31420352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35084407 eV
energy without entropy = -91.36488835 energy(sigma->0) = -91.35552549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7435256E-04 (-0.1156744E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0586306 magnetization
Broyden mixing:
rms(total) = 0.52295E-03 rms(broyden)= 0.52271E-03
rms(prec ) = 0.68676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
7.5739 4.3017 2.7241 2.3808 1.8786 1.0263 1.0263 1.1422 1.1422 1.0848
1.0848 0.9786 0.9786 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.27901090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76746239
PAW double counting = 5877.14253073 -5815.68096452
entropy T*S EENTRO = 0.01404223
eigenvalues EBANDS = -566.29099634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35091842 eV
energy without entropy = -91.36496065 energy(sigma->0) = -91.35559916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3154859E-04 (-0.8283581E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0585313 magnetization
Broyden mixing:
rms(total) = 0.16911E-03 rms(broyden)= 0.16847E-03
rms(prec ) = 0.25354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
7.7626 4.5165 2.6586 2.6586 1.7906 1.6338 1.0152 1.0152 1.1385 1.1385
1.1108 1.1108 0.9108 0.9091 0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.28173876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76787834
PAW double counting = 5877.20863189 -5815.74708083
entropy T*S EENTRO = 0.01403499
eigenvalues EBANDS = -566.28869359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35094997 eV
energy without entropy = -91.36498496 energy(sigma->0) = -91.35562830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2224268E-04 (-0.4646740E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0585538 magnetization
Broyden mixing:
rms(total) = 0.28697E-03 rms(broyden)= 0.28688E-03
rms(prec ) = 0.36275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0052
7.8926 4.8128 2.7715 2.7715 1.9765 1.8456 1.0060 1.0060 1.1327 1.1327
1.0802 1.0802 0.9169 0.9169 0.8710 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.27370075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76748971
PAW double counting = 5877.14782397 -5815.68619543
entropy T*S EENTRO = 0.01403335
eigenvalues EBANDS = -566.29644105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35097221 eV
energy without entropy = -91.36500556 energy(sigma->0) = -91.35564999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5208789E-05 (-0.9128591E-07)
number of electron 50.0000000 magnetization
augmentation part 2.0585538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34086679
-Hartree energ DENC = -3042.27505116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76757105
PAW double counting = 5877.19897087 -5815.73734250
entropy T*S EENTRO = 0.01403470
eigenvalues EBANDS = -566.29517837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35097742 eV
energy without entropy = -91.36501212 energy(sigma->0) = -91.35565565
--------------------------------------------------------------------------------------------------------
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 -79.6816 2 -79.6862 3 -79.7556 4 -79.7256 5 -93.1509
6 -93.1210 7 -93.1983 8 -93.1214 9 -39.6966 10 -39.6687
11 -39.6786 12 -39.6279 13 -39.7447 14 -39.7296 15 -40.3546
16 -39.6762 17 -39.6283 18 -40.3640
E-fermi : -5.7204 XC(G=0): -2.5965 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7933 2.00000
3 -23.7782 2.00000
4 -23.2381 2.00000
5 -14.2688 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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--------------------------------------------------------------------------------------------------------
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
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-16.760 20.566 0.053 0.025 -0.003 -0.068 -0.032 0.004
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-0.020 0.025 0.013 -10.253 0.065 -0.017 12.666 -0.087
0.002 -0.003 -0.037 0.065 -10.341 0.049 -0.087 12.783
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0.025 -0.032 -0.017 12.666 -0.087 0.023 -15.566 0.118
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total augmentation occupancy for first ion, spin component: 1
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0.147 0.137 2.263 -0.029 0.073 0.279 -0.018 0.050
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------------------------ 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 80.24532 1247.60233 -253.50891 -74.69838 -61.74660 -728.38557
Hartree 788.94918 1697.96150 555.36454 -55.47169 -41.00810 -471.53624
E(xc) -204.57316 -203.98391 -204.64663 -0.04420 -0.10300 -0.64317
Local -1449.86257 -3505.76948 -886.96417 129.39075 99.09214 1175.15775
n-local 15.28947 14.46696 14.92057 -0.06538 0.22858 0.76518
augment 7.61237 6.96259 7.87649 0.04418 0.07427 0.78913
Kinetic 751.74634 732.50963 756.01823 0.69264 3.68009 23.87219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0599920 -2.7173314 -3.4068149 -0.1520802 0.2173751 0.0192819
in kB -4.9026497 -4.3536467 -5.4583215 -0.2436594 0.3482734 0.0308930
external PRESSURE = -4.9048727 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.188E+03 0.582E+02 0.363E+02 -.205E+03 -.664E+02 -.101E+01 0.172E+02 0.818E+01 0.630E-04 0.379E-03 0.308E-03
-.119E+03 -.409E+02 0.167E+03 0.121E+03 0.419E+02 -.186E+03 -.241E+01 -.109E+01 0.188E+02 0.275E-03 0.219E-03 -.752E-03
0.719E+02 0.537E+02 -.190E+03 -.672E+02 -.584E+02 0.209E+03 -.480E+01 0.480E+01 -.188E+02 0.322E-05 -.431E-04 0.776E-03
0.956E+02 -.156E+03 0.193E+02 -.109E+03 0.166E+03 -.276E+02 0.131E+02 -.104E+02 0.841E+01 -.376E-04 0.187E-03 0.667E-04
0.113E+03 0.141E+03 -.242E+02 -.116E+03 -.143E+03 0.242E+02 0.257E+01 0.221E+01 -.116E+00 -.108E-02 0.484E-03 0.115E-02
-.168E+03 0.768E+02 0.405E+02 0.171E+03 -.779E+02 -.405E+02 -.336E+01 0.114E+01 -.112E+00 0.831E-03 0.137E-02 -.615E-03
0.110E+03 -.890E+02 -.129E+03 -.112E+03 0.906E+02 0.131E+03 0.189E+01 -.161E+01 -.246E+01 0.194E-03 -.446E-03 0.413E-04
-.795E+02 -.152E+03 0.584E+02 0.814E+02 0.155E+03 -.589E+02 -.181E+01 -.295E+01 0.556E+00 0.983E-04 -.585E-03 -.186E-03
0.825E+01 0.403E+02 -.324E+02 -.816E+01 -.428E+02 0.345E+02 -.953E-01 0.248E+01 -.204E+01 -.791E-04 -.566E-04 0.101E-03
0.458E+02 0.166E+02 0.252E+02 -.482E+02 -.168E+02 -.271E+02 0.248E+01 0.150E+00 0.195E+01 -.118E-03 0.469E-05 0.322E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.262E+01 0.869E-04 0.247E-04 -.113E-03
-.458E+02 0.731E+01 -.282E+02 0.479E+02 -.718E+01 0.306E+02 -.208E+01 -.130E+00 -.234E+01 0.101E-03 0.719E-04 0.422E-04
0.513E+02 -.145E+02 -.859E+01 -.545E+02 0.150E+02 0.829E+01 0.314E+01 -.491E+00 0.297E+00 -.356E-04 -.149E-04 0.496E-04
-.517E+01 -.248E+02 -.484E+02 0.635E+01 0.261E+02 0.511E+02 -.118E+01 -.129E+01 -.268E+01 0.152E-04 0.136E-04 0.576E-04
0.505E+01 -.127E+02 0.284E+02 -.397E+01 0.145E+02 -.327E+02 -.114E+01 -.183E+01 0.448E+01 0.280E-04 -.146E-04 0.270E-04
0.768E+00 -.322E+02 0.428E+02 -.145E+01 0.339E+02 -.454E+02 0.662E+00 -.174E+01 0.265E+01 0.302E-04 0.185E-04 -.572E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.333E+02 0.210E+02 -.221E+01 -.137E+01 -.177E+01 0.432E-06 -.990E-06 0.304E-05
0.164E+02 -.345E+01 -.125E+02 -.175E+02 0.168E+01 0.168E+02 0.116E+01 0.187E+01 -.447E+01 0.381E-04 0.525E-05 0.892E-05
-----------------------------------------------------------------------------------------------
-.367E+01 -.842E+01 -.131E+02 0.107E-13 -.139E-12 -.711E-13 0.365E+01 0.839E+01 0.131E+02 0.413E-03 0.162E-02 0.945E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72165 2.13680 4.94746 -0.055558 0.006428 0.028471
5.61119 4.52244 4.00832 -0.009632 -0.061290 0.030069
3.28027 3.53867 6.76149 -0.029227 0.098760 0.028423
3.68951 5.84251 5.38903 -0.110568 -0.097463 0.148959
3.35459 2.16313 5.86230 0.056494 -0.068130 -0.072670
6.03116 2.99375 4.44943 0.018751 0.045540 -0.024405
2.96474 5.15357 6.70196 0.109341 0.041295 -0.151704
5.06902 5.99147 4.50825 0.087650 0.005309 -0.008140
3.39569 1.01757 6.80486 -0.002879 -0.010857 0.002147
2.18186 2.09765 4.94542 0.000865 -0.006119 0.015016
6.59096 2.32406 3.25056 -0.006687 -0.027445 -0.004565
7.01993 3.05980 5.56425 -0.000448 0.008387 -0.005379
1.50201 5.38062 6.56534 -0.001455 -0.000992 -0.003881
3.51350 5.75473 7.94564 -0.004504 -0.002630 0.015031
3.23278 8.80211 4.14004 -0.052367 -0.013965 0.163935
4.76556 6.78843 3.29573 -0.014652 -0.015715 -0.002446
6.11741 6.63690 5.35015 -0.005674 0.000796 0.004840
3.05903 8.52094 4.82035 0.020549 0.098089 -0.163701
-----------------------------------------------------------------------------------
total drift: -0.020668 -0.030545 -0.008304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3509774196 eV
energy without entropy= -91.3650121216 energy(sigma->0) = -91.35565565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.236 2.972 0.005 4.213
5 0.673 0.955 0.304 1.933
6 0.672 0.956 0.306 1.934
7 0.673 0.953 0.302 1.928
8 0.673 0.957 0.306 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.552
User time (sec): 157.628
System time (sec): 0.924
Elapsed time (sec): 158.709
Maximum memory used (kb): 893404.
Average memory used (kb): N/A
Minor page faults: 152720
Major page faults: 0
Voluntary context switches: 2771