./iterations/neb0_image03_iter99_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 01:05:46
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 0.467 0.236 0.484- 5 1.64 6 1.64
2 0.526 0.480 0.386- 6 1.64 8 1.65
3 0.326 0.365 0.675- 7 1.64 5 1.64
4 0.319 0.613 0.588- 18 0.98 7 1.65
5 0.329 0.236 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.336 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.271 0.515 0.712- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.535 0.645 0.383- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.329 0.113 0.657- 5 1.49
10 0.213 0.239 0.481- 5 1.49
11 0.654 0.271 0.319- 6 1.48
12 0.683 0.355 0.547- 6 1.49
13 0.121 0.514 0.723- 7 1.50
14 0.335 0.557 0.839- 7 1.49
15 0.400 0.704 0.360- 8 1.49
16 0.622 0.686 0.269- 8 1.49
17 0.593 0.696 0.510- 8 1.49
18 0.300 0.709 0.590- 4 0.98
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)
0.466988850 0.236078070 0.484436520
0.526496180 0.479740870 0.386030780
0.325784360 0.365470070 0.674799980
0.318523070 0.612984980 0.587538820
0.329376450 0.236297750 0.573781020
0.587698530 0.335997670 0.434469740
0.270513710 0.515401170 0.711730320
0.534671340 0.644653900 0.383065290
0.329277810 0.113193200 0.657383220
0.212674930 0.239013540 0.480905930
0.653775360 0.271201970 0.318850600
0.682920210 0.355164560 0.547265300
0.121413160 0.514439100 0.722874240
0.335017310 0.557384340 0.839396180
0.399919880 0.704059830 0.360032610
0.621729400 0.685615500 0.268675330
0.593125160 0.696489100 0.510256710
0.300180400 0.709332350 0.589565390
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)
0.46698885 0.23607807 0.48443652
0.52649618 0.47974087 0.38603078
0.32578436 0.36547007 0.67479998
0.31852307 0.61298498 0.58753882
0.32937645 0.23629775 0.57378102
0.58769853 0.33599767 0.43446974
0.27051371 0.51540117 0.71173032
0.53467134 0.64465390 0.38306529
0.32927781 0.11319320 0.65738322
0.21267493 0.23901354 0.48090593
0.65377536 0.27120197 0.31885060
0.68292021 0.35516456 0.54726530
0.12141316 0.51443910 0.72287424
0.33501731 0.55738434 0.83939618
0.39991988 0.70405983 0.36003261
0.62172940 0.68561550 0.26867533
0.59312516 0.69648910 0.51025671
0.30018040 0.70933235 0.58956539
position of ions in cartesian coordinates (Angst):
4.66988850 2.36078070 4.84436520
5.26496180 4.79740870 3.86030780
3.25784360 3.65470070 6.74799980
3.18523070 6.12984980 5.87538820
3.29376450 2.36297750 5.73781020
5.87698530 3.35997670 4.34469740
2.70513710 5.15401170 7.11730320
5.34671340 6.44653900 3.83065290
3.29277810 1.13193200 6.57383220
2.12674930 2.39013540 4.80905930
6.53775360 2.71201970 3.18850600
6.82920210 3.55164560 5.47265300
1.21413160 5.14439100 7.22874240
3.35017310 5.57384340 8.39396180
3.99919880 7.04059830 3.60032610
6.21729400 6.85615500 2.68675330
5.93125160 6.96489100 5.10256710
3.00180400 7.09332350 5.89565390
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1336
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) : 0.3668808E+03 (-0.1431779E+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 = 966.08914899
-Hartree energ DENC = -2760.40760042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95582376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00305608
eigenvalues EBANDS = -271.47835394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.88078030 eV
energy without entropy = 366.88383638 energy(sigma->0) = 366.88179900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3637903E+03 (-0.3504616E+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 = 966.08914899
-Hartree energ DENC = -2760.40760042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95582376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144961
eigenvalues EBANDS = -635.27318130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.09045863 eV
energy without entropy = 3.08900902 energy(sigma->0) = 3.08997542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9866579E+02 (-0.9834622E+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 = 966.08914899
-Hartree energ DENC = -2760.40760042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95582376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02472296
eigenvalues EBANDS = -733.96223970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57532642 eV
energy without entropy = -95.60004938 energy(sigma->0) = -95.58356741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4559598E+01 (-0.4549809E+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 = 966.08914899
-Hartree energ DENC = -2760.40760042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95582376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03054538
eigenvalues EBANDS = -738.52766017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13492447 eV
energy without entropy = -100.16546985 energy(sigma->0) = -100.14510626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8917927E-01 (-0.8914302E-01)
number of electron 49.9999871 magnetization
augmentation part 2.6697855 magnetization
Broyden mixing:
rms(total) = 0.22213E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2760.40760042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95582376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03013113
eigenvalues EBANDS = -738.61642519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22410374 eV
energy without entropy = -100.25423487 energy(sigma->0) = -100.23414745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8565903E+01 (-0.3059876E+01)
number of electron 49.9999896 magnetization
augmentation part 2.1105567 magnetization
Broyden mixing:
rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01
rms(prec ) = 0.12991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
1.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2863.41714930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64457823
PAW double counting = 3105.49146439 -3043.90312596
entropy T*S EENTRO = 0.02613983
eigenvalues EBANDS = -632.22440810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65820072 eV
energy without entropy = -91.68434055 energy(sigma->0) = -91.66691400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8463461E+00 (-0.1809740E+00)
number of electron 49.9999899 magnetization
augmentation part 2.0242381 magnetization
Broyden mixing:
rms(total) = 0.48245E+00 rms(broyden)= 0.48238E+00
rms(prec ) = 0.59217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
1.1370 1.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2890.28553631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74721808
PAW double counting = 4728.32264457 -4666.85209545
entropy T*S EENTRO = 0.02598911
eigenvalues EBANDS = -606.49437481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81185462 eV
energy without entropy = -90.83784373 energy(sigma->0) = -90.82051766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4025695E+00 (-0.5699418E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0468772 magnetization
Broyden mixing:
rms(total) = 0.16618E+00 rms(broyden)= 0.16616E+00
rms(prec ) = 0.23222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.1846 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2905.88535657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00264880
PAW double counting = 5450.43583500 -5388.97093116
entropy T*S EENTRO = 0.02584801
eigenvalues EBANDS = -591.74162939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40928510 eV
energy without entropy = -90.43513312 energy(sigma->0) = -90.41790111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9421460E-01 (-0.1324328E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0508033 magnetization
Broyden mixing:
rms(total) = 0.45434E-01 rms(broyden)= 0.45407E-01
rms(prec ) = 0.93289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.3007 1.0542 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2921.80605265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00020642
PAW double counting = 5749.10702008 -5687.69557116
entropy T*S EENTRO = 0.02489903
eigenvalues EBANDS = -576.66987241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31507050 eV
energy without entropy = -90.33996953 energy(sigma->0) = -90.32337018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8303344E-02 (-0.3865188E-02)
number of electron 49.9999898 magnetization
augmentation part 2.0420707 magnetization
Broyden mixing:
rms(total) = 0.33154E-01 rms(broyden)= 0.33138E-01
rms(prec ) = 0.63902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
2.0778 2.0071 0.8833 1.0965 1.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2928.87043669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30029571
PAW double counting = 5778.82709406 -5717.42864888
entropy T*S EENTRO = 0.02519683
eigenvalues EBANDS = -569.88456838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30676716 eV
energy without entropy = -90.33196398 energy(sigma->0) = -90.31516610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2726891E-02 (-0.6692526E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0437418 magnetization
Broyden mixing:
rms(total) = 0.13470E-01 rms(broyden)= 0.13459E-01
rms(prec ) = 0.38606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.5819 2.3592 0.9301 0.9301 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2931.76062629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33168639
PAW double counting = 5741.34874949 -5679.92091487
entropy T*S EENTRO = 0.02597746
eigenvalues EBANDS = -567.05866641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30949405 eV
energy without entropy = -90.33547151 energy(sigma->0) = -90.31815320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2046071E-02 (-0.3253898E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0439783 magnetization
Broyden mixing:
rms(total) = 0.10910E-01 rms(broyden)= 0.10908E-01
rms(prec ) = 0.24846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
2.9316 2.6396 1.2215 1.1012 1.1012 1.0163 1.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2935.05467782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42433381
PAW double counting = 5735.13453015 -5673.69483955
entropy T*S EENTRO = 0.02578578
eigenvalues EBANDS = -563.87097268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31154012 eV
energy without entropy = -90.33732590 energy(sigma->0) = -90.32013538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.4818553E-02 (-0.2686343E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0447510 magnetization
Broyden mixing:
rms(total) = 0.81823E-02 rms(broyden)= 0.81765E-02
rms(prec ) = 0.14565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
3.5772 2.4224 2.4224 1.1207 1.1207 0.9320 0.9557 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2936.96447349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43286502
PAW double counting = 5717.69067582 -5656.23946091
entropy T*S EENTRO = 0.02558911
eigenvalues EBANDS = -561.98585441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31635867 eV
energy without entropy = -90.34194779 energy(sigma->0) = -90.32488838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4185176E-02 (-0.1067792E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0427215 magnetization
Broyden mixing:
rms(total) = 0.45643E-02 rms(broyden)= 0.45619E-02
rms(prec ) = 0.77833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
4.6893 2.6045 2.2625 1.1870 1.1070 1.1070 0.9333 0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2938.25689444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47023441
PAW double counting = 5729.85421517 -5668.40737458
entropy T*S EENTRO = 0.02570334
eigenvalues EBANDS = -560.73072794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32054385 eV
energy without entropy = -90.34624719 energy(sigma->0) = -90.32911163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1800638E-02 (-0.2980097E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0432845 magnetization
Broyden mixing:
rms(total) = 0.22552E-02 rms(broyden)= 0.22535E-02
rms(prec ) = 0.46016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8071
5.3935 2.6638 2.3624 1.2469 1.2469 0.9436 1.1065 1.1065 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2938.32132957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45644870
PAW double counting = 5722.27502685 -5660.82559098
entropy T*S EENTRO = 0.02571956
eigenvalues EBANDS = -560.65691923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32234449 eV
energy without entropy = -90.34806405 energy(sigma->0) = -90.33091767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1666782E-02 (-0.1392118E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0435848 magnetization
Broyden mixing:
rms(total) = 0.12218E-02 rms(broyden)= 0.12214E-02
rms(prec ) = 0.25093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
6.1455 2.9810 2.5229 1.9648 1.0050 1.0050 1.1419 1.1419 1.1303 1.1303
0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2938.34819800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44982486
PAW double counting = 5722.17538121 -5660.72579053
entropy T*S EENTRO = 0.02570624
eigenvalues EBANDS = -560.62523525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32401127 eV
energy without entropy = -90.34971751 energy(sigma->0) = -90.33258001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.9120017E-03 (-0.8520638E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0435489 magnetization
Broyden mixing:
rms(total) = 0.61414E-03 rms(broyden)= 0.61402E-03
rms(prec ) = 0.10953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
6.9850 3.5790 2.4420 2.4420 1.0064 1.0064 1.1333 1.1333 1.2469 1.2469
0.9178 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2938.38111046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44760821
PAW double counting = 5723.24008207 -5661.79073338
entropy T*S EENTRO = 0.02571805
eigenvalues EBANDS = -560.59078795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32492327 eV
energy without entropy = -90.35064132 energy(sigma->0) = -90.33349595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2587536E-03 (-0.2450540E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0435396 magnetization
Broyden mixing:
rms(total) = 0.47223E-03 rms(broyden)= 0.47204E-03
rms(prec ) = 0.70461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
7.2358 3.8707 2.5035 2.2697 1.4836 1.4836 1.0028 1.0028 1.3028 1.1295
1.1295 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2938.34983330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44532382
PAW double counting = 5723.02821367 -5661.57847746
entropy T*S EENTRO = 0.02571012
eigenvalues EBANDS = -560.62041907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32518202 eV
energy without entropy = -90.35089215 energy(sigma->0) = -90.33375207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9904969E-04 (-0.8178283E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0435506 magnetization
Broyden mixing:
rms(total) = 0.28616E-03 rms(broyden)= 0.28603E-03
rms(prec ) = 0.42916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0669
7.6307 4.3681 2.5619 2.5619 1.9995 1.4344 1.0057 1.0057 1.1342 1.1342
0.9308 0.9633 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2938.34292325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44575951
PAW double counting = 5723.40054426 -5661.95070839
entropy T*S EENTRO = 0.02570454
eigenvalues EBANDS = -560.62795794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32528107 eV
energy without entropy = -90.35098561 energy(sigma->0) = -90.33384925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.4800683E-04 (-0.8017264E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0435431 magnetization
Broyden mixing:
rms(total) = 0.31125E-03 rms(broyden)= 0.31110E-03
rms(prec ) = 0.40750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0282
7.7376 4.5817 2.7672 2.4709 2.1364 1.1473 1.1473 1.2503 1.1163 1.1163
1.0601 0.9860 0.9077 0.9990 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2938.34600476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44614787
PAW double counting = 5723.37466429 -5661.92486392
entropy T*S EENTRO = 0.02571221
eigenvalues EBANDS = -560.62528495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32532908 eV
energy without entropy = -90.35104129 energy(sigma->0) = -90.33389982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8696116E-05 (-0.2050610E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0435431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.08914899
-Hartree energ DENC = -2938.35131691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44649694
PAW double counting = 5723.50801944 -5662.05835750
entropy T*S EENTRO = 0.02571274
eigenvalues EBANDS = -560.62019267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32533778 eV
energy without entropy = -90.35105051 energy(sigma->0) = -90.33390869
--------------------------------------------------------------------------------------------------------
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 -79.6469 2 -79.5409 3 -79.7058 4 -79.6807 5 -93.1373
6 -93.0227 7 -93.0126 8 -92.5714 9 -39.7114 10 -39.6796
11 -39.5972 12 -39.6030 13 -39.5045 14 -39.5024 15 -39.5016
16 -39.3925 17 -39.5437 18 -43.9555
E-fermi : -5.7040 XC(G=0): -2.6381 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2606 2.00000
2 -23.9614 2.00000
3 -23.6113 2.00000
4 -23.2960 2.00000
5 -14.0476 2.00000
6 -13.3643 2.00000
7 -12.5098 2.00000
8 -11.4610 2.00000
9 -10.4366 2.00000
10 -9.9844 2.00000
11 -9.4159 2.00000
12 -9.3071 2.00000
13 -8.8779 2.00000
14 -8.6983 2.00000
15 -8.3652 2.00000
16 -8.1455 2.00000
17 -7.8234 2.00000
18 -7.2971 2.00000
19 -7.2323 2.00000
20 -7.0631 2.00000
21 -6.7892 2.00000
22 -6.2750 2.00041
23 -6.2479 2.00082
24 -5.9803 2.06486
25 -5.8455 1.92503
26 -0.0317 0.00000
27 0.2150 0.00000
28 0.4330 0.00000
29 0.6415 0.00000
30 0.8723 0.00000
31 1.2423 0.00000
32 1.3759 0.00000
33 1.4551 0.00000
34 1.6063 0.00000
35 1.7220 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2610 2.00000
2 -23.9620 2.00000
3 -23.6117 2.00000
4 -23.2966 2.00000
5 -14.0478 2.00000
6 -13.3647 2.00000
7 -12.5102 2.00000
8 -11.4616 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.672 -16.751 -0.047 -0.019 0.009 0.059 0.024 -0.011
-16.751 20.554 0.060 0.024 -0.011 -0.075 -0.031 0.014
-0.047 0.060 -10.248 0.017 -0.041 12.658 -0.022 0.054
-0.019 0.024 0.017 -10.247 0.063 -0.022 12.657 -0.084
0.009 -0.011 -0.041 0.063 -10.327 0.054 -0.084 12.764
0.059 -0.075 12.658 -0.022 0.054 -15.555 0.030 -0.073
0.024 -0.031 -0.022 12.657 -0.084 0.030 -15.553 0.113
-0.011 0.014 0.054 -0.084 12.764 -0.073 0.113 -15.697
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.066 -0.031 0.066 0.027 -0.012
0.572 0.140 0.152 0.062 -0.029 0.030 0.012 -0.006
0.164 0.152 2.282 -0.034 0.081 0.290 -0.023 0.056
0.066 0.062 -0.034 2.292 -0.125 -0.023 0.290 -0.087
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-0.012 -0.006 0.056 -0.087 0.398 0.016 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -92.19853 1147.42507 -89.13950 -53.26430 -88.41106 -657.99455
Hartree 697.42493 1516.66844 724.25447 -37.55331 -54.84917 -471.76615
E(xc) -204.43650 -203.26891 -204.46365 -0.05202 -0.07810 -0.40887
Local -1199.09909 -3199.84923 -1231.41176 86.30063 140.83307 1116.19002
n-local 16.36694 16.39909 16.45520 -0.35461 -0.26185 0.22515
augment 8.12839 5.54312 8.15708 0.30814 0.12779 0.51356
Kinetic 763.39261 705.92465 766.17873 4.91358 2.52791 12.58619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8881963 -3.6247001 -2.4363875 0.2981055 -0.1114181 -0.6546476
in kB -4.6274027 -5.8074124 -3.9035248 0.4776179 -0.1785115 -1.0488615
external PRESSURE = -4.7794466 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.192E+03 0.605E+02 0.491E+02 -.211E+03 -.684E+02 -.361E+01 0.192E+02 0.781E+01 0.574E-03 -.840E-03 -.182E-03
-.370E+02 -.397E+02 0.135E+03 0.232E+02 0.361E+02 -.145E+03 0.138E+02 0.364E+01 0.922E+01 0.181E-03 0.177E-03 0.189E-03
0.373E+02 0.673E+02 -.160E+03 -.268E+02 -.716E+02 0.173E+03 -.106E+02 0.433E+01 -.128E+02 0.275E-03 -.159E-03 0.509E-04
0.470E+02 -.134E+03 0.289E+02 -.307E+02 0.115E+03 -.540E+02 -.164E+02 0.203E+02 0.250E+02 0.681E-03 0.202E-03 -.549E-03
0.113E+03 0.142E+03 -.774E+01 -.115E+03 -.144E+03 0.732E+01 0.239E+01 0.219E+01 0.422E+00 0.651E-05 -.223E-03 0.108E-03
-.167E+03 0.606E+02 0.352E+02 0.171E+03 -.611E+02 -.354E+02 -.383E+01 0.550E+00 0.870E-01 0.566E-03 -.691E-03 0.113E-03
0.101E+03 -.568E+02 -.149E+03 -.103E+03 0.588E+02 0.151E+03 0.167E+01 -.208E+01 -.226E+01 0.338E-03 0.358E-03 -.641E-03
-.467E+02 -.145E+03 0.547E+02 0.475E+02 0.149E+03 -.553E+02 -.867E+00 -.406E+01 0.510E+00 0.237E-04 0.840E-03 0.107E-03
0.925E+01 0.430E+02 -.265E+02 -.924E+01 -.457E+02 0.283E+02 -.824E-02 0.261E+01 -.179E+01 -.998E-05 -.147E-03 0.464E-05
0.451E+02 0.155E+02 0.272E+02 -.475E+02 -.155E+02 -.291E+02 0.245E+01 -.544E-01 0.197E+01 -.951E-04 -.613E-04 -.244E-04
-.325E+02 0.242E+02 0.374E+02 0.340E+02 -.257E+02 -.400E+02 -.143E+01 0.140E+01 0.252E+01 0.948E-04 -.143E-03 -.270E-05
-.454E+02 0.244E+01 -.285E+02 0.474E+02 -.199E+01 0.309E+02 -.201E+01 -.388E+00 -.239E+01 0.938E-04 -.651E-04 0.901E-06
0.494E+02 -.567E+01 -.166E+02 -.525E+02 0.562E+01 0.168E+02 0.311E+01 0.190E-01 -.226E+00 -.120E-03 -.206E-04 0.848E-06
-.851E+01 -.173E+02 -.474E+02 0.984E+01 0.181E+02 0.501E+02 -.139E+01 -.882E+00 -.270E+01 0.668E-04 0.645E-04 0.678E-04
0.254E+02 -.306E+02 0.245E+02 -.282E+02 0.318E+02 -.250E+02 0.283E+01 -.121E+01 0.477E+00 0.839E-04 0.109E-03 0.774E-04
-.259E+02 -.221E+02 0.331E+02 0.277E+02 0.229E+02 -.355E+02 -.177E+01 -.850E+00 0.236E+01 0.123E-04 0.146E-03 0.399E-05
-.286E+02 -.291E+02 -.235E+02 0.298E+02 0.302E+02 0.262E+02 -.119E+01 -.106E+01 -.264E+01 -.768E-04 0.934E-04 -.484E-04
0.254E+02 -.102E+03 -.320E+01 -.267E+02 0.109E+03 0.318E+01 0.137E+01 -.786E+01 0.713E-01 0.206E-03 -.572E-03 -.372E-04
-----------------------------------------------------------------------------------------------
0.156E+02 -.358E+02 -.256E+02 -.711E-14 0.426E-13 -.693E-13 -.156E+02 0.358E+02 0.256E+02 0.290E-02 -.932E-03 -.761E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66989 2.36078 4.84437 0.006354 0.009360 -0.016994
5.26496 4.79741 3.86031 0.024290 0.050248 -0.018753
3.25784 3.65470 6.74800 -0.073729 0.022625 0.027520
3.18523 6.12985 5.87539 -0.075975 0.609274 -0.081629
3.29376 2.36298 5.73781 -0.011271 -0.002390 0.004317
5.87699 3.35998 4.34470 -0.040371 0.040578 -0.034025
2.70514 5.15401 7.11730 -0.063909 -0.054228 0.188220
5.34671 6.44654 3.83065 -0.029384 0.022066 -0.066883
3.29278 1.13193 6.57383 0.000475 -0.004339 -0.015199
2.12675 2.39014 4.80906 -0.006224 0.019711 0.036533
6.53775 2.71202 3.18851 0.025975 -0.079931 -0.068055
6.82920 3.55165 5.47265 0.033723 0.065621 0.042586
1.21413 5.14439 7.22874 0.070942 -0.028946 0.015252
3.35017 5.57384 8.39396 -0.059094 -0.047718 -0.000922
3.99920 7.04060 3.60033 0.065115 -0.042192 -0.059130
6.21729 6.85615 2.68675 0.064457 -0.026253 0.020747
5.93125 6.96489 5.10257 0.018122 0.019310 -0.018143
3.00180 7.09332 5.89565 0.050504 -0.572796 0.044557
-----------------------------------------------------------------------------------
total drift: 0.029687 -0.021099 0.020316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3253377769 eV
energy without entropy= -90.3510505123 energy(sigma->0) = -90.33390869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.233 2.976 0.005 4.214
3 1.234 2.980 0.005 4.218
4 1.244 2.949 0.010 4.203
5 0.671 0.957 0.308 1.937
6 0.671 0.961 0.310 1.942
7 0.673 0.961 0.302 1.936
8 0.686 0.971 0.203 1.860
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
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 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 153.674
User time (sec): 152.779
System time (sec): 0.896
Elapsed time (sec): 154.059
Maximum memory used (kb): 885444.
Average memory used (kb): N/A
Minor page faults: 160150
Major page faults: 0
Voluntary context switches: 3824