iterations/neb0_image01_iter249_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 08:07:43
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 0.463 0.259 0.479- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.370 0.682- 5 1.64 7 1.65
4 0.271 0.634 0.624- 18 0.97 7 1.65
5 0.327 0.249 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.120 0.644- 5 1.49
10 0.209 0.259 0.481- 5 1.49
11 0.663 0.251 0.327- 6 1.48
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.748- 7 1.49
14 0.322 0.546 0.861- 7 1.49
15 0.406 0.681 0.307- 8 1.49
16 0.649 0.706 0.280- 8 1.49
17 0.553 0.687 0.502- 8 1.50
18 0.358 0.676 0.615- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.462859920 0.259185140 0.479369610
0.555248480 0.477713860 0.349691440
0.322004050 0.370406820 0.681846710
0.271339840 0.633869650 0.623563790
0.327191870 0.249491860 0.571090750
0.595884820 0.338296910 0.426183820
0.254018040 0.511616490 0.733034370
0.539963450 0.641289410 0.358973070
0.331363100 0.120153980 0.644217680
0.208756230 0.258718780 0.481235890
0.663370800 0.251130170 0.326953050
0.682917240 0.371237090 0.542541700
0.107197810 0.494182050 0.747718520
0.321762420 0.545885700 0.861087850
0.406354340 0.680563300 0.307232800
0.648581370 0.706255820 0.279995600
0.552899590 0.686629400 0.501588230
0.358372530 0.675891330 0.614733010
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)
0.46285992 0.25918514 0.47936961
0.55524848 0.47771386 0.34969144
0.32200405 0.37040682 0.68184671
0.27133984 0.63386965 0.62356379
0.32719187 0.24949186 0.57109075
0.59588482 0.33829691 0.42618382
0.25401804 0.51161649 0.73303437
0.53996345 0.64128941 0.35897307
0.33136310 0.12015398 0.64421768
0.20875623 0.25871878 0.48123589
0.66337080 0.25113017 0.32695305
0.68291724 0.37123709 0.54254170
0.10719781 0.49418205 0.74771852
0.32176242 0.54588570 0.86108785
0.40635434 0.68056330 0.30723280
0.64858137 0.70625582 0.27999560
0.55289959 0.68662940 0.50158823
0.35837253 0.67589133 0.61473301
position of ions in cartesian coordinates (Angst):
4.62859920 2.59185140 4.79369610
5.55248480 4.77713860 3.49691440
3.22004050 3.70406820 6.81846710
2.71339840 6.33869650 6.23563790
3.27191870 2.49491860 5.71090750
5.95884820 3.38296910 4.26183820
2.54018040 5.11616490 7.33034370
5.39963450 6.41289410 3.58973070
3.31363100 1.20153980 6.44217680
2.08756230 2.58718780 4.81235890
6.63370800 2.51130170 3.26953050
6.82917240 3.71237090 5.42541700
1.07197810 4.94182050 7.47718520
3.21762420 5.45885700 8.61087850
4.06354340 6.80563300 3.07232800
6.48581370 7.06255820 2.79995600
5.52899590 6.86629400 5.01588230
3.58372530 6.75891330 6.14733010
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4060 (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) : 0.3657679E+03 (-0.1430025E+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 = 836.92774269
-Hartree energ DENC = -2631.21411874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85687330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158064
eigenvalues EBANDS = -272.52897056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.76792532 eV
energy without entropy = 365.76634468 energy(sigma->0) = 365.76739844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624730E+03 (-0.3492733E+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 = 836.92774269
-Hartree energ DENC = -2631.21411874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85687330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00257343
eigenvalues EBANDS = -635.00297433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29491434 eV
energy without entropy = 3.29234091 energy(sigma->0) = 3.29405653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9879594E+02 (-0.9844967E+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 = 836.92774269
-Hartree energ DENC = -2631.21411874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85687330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02110583
eigenvalues EBANDS = -733.81744670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50102563 eV
energy without entropy = -95.52213146 energy(sigma->0) = -95.50806090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4744282E+01 (-0.4732038E+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 = 836.92774269
-Hartree energ DENC = -2631.21411874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85687330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03093628
eigenvalues EBANDS = -738.57155876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24530724 eV
energy without entropy = -100.27624352 energy(sigma->0) = -100.25561933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9341124E-01 (-0.9336690E-01)
number of electron 50.0000090 magnetization
augmentation part 2.6725205 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2631.21411874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85687330
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03052482
eigenvalues EBANDS = -738.66455855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33871849 eV
energy without entropy = -100.36924331 energy(sigma->0) = -100.34889343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8637847E+01 (-0.3101794E+01)
number of electron 50.0000075 magnetization
augmentation part 2.1094042 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2734.32344565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63163691
PAW double counting = 3106.74335396 -3045.15936361
entropy T*S EENTRO = 0.02151235
eigenvalues EBANDS = -632.17745943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70087159 eV
energy without entropy = -91.72238393 energy(sigma->0) = -91.70804237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8079265E+00 (-0.1834140E+00)
number of electron 50.0000074 magnetization
augmentation part 2.0223937 magnetization
Broyden mixing:
rms(total) = 0.48427E+00 rms(broyden)= 0.48420E+00
rms(prec ) = 0.58970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1413 1.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2760.46384108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72191870
PAW double counting = 4734.66690081 -4673.19295463
entropy T*S EENTRO = 0.01978736
eigenvalues EBANDS = -607.20765011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89294508 eV
energy without entropy = -90.91273244 energy(sigma->0) = -90.89954086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3776094E+00 (-0.5528080E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0456025 magnetization
Broyden mixing:
rms(total) = 0.16818E+00 rms(broyden)= 0.16817E+00
rms(prec ) = 0.22774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2061 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2775.32129937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95825303
PAW double counting = 5448.71238431 -5387.23983615
entropy T*S EENTRO = 0.01881057
eigenvalues EBANDS = -593.20654200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51533572 eV
energy without entropy = -90.53414629 energy(sigma->0) = -90.52160591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8380708E-01 (-0.1346544E-01)
number of electron 50.0000074 magnetization
augmentation part 2.0488357 magnetization
Broyden mixing:
rms(total) = 0.42423E-01 rms(broyden)= 0.42401E-01
rms(prec ) = 0.83728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.3898 1.1073 1.1073 1.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2791.24497860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99216026
PAW double counting = 5760.74853244 -5699.33180527
entropy T*S EENTRO = 0.01827160
eigenvalues EBANDS = -578.17660296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43152864 eV
energy without entropy = -90.44980024 energy(sigma->0) = -90.43761917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4673025E-02 (-0.4670250E-02)
number of electron 50.0000074 magnetization
augmentation part 2.0377307 magnetization
Broyden mixing:
rms(total) = 0.31952E-01 rms(broyden)= 0.31938E-01
rms(prec ) = 0.53502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.2891 2.2891 0.9141 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2800.03698708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36651398
PAW double counting = 5798.13375789 -5736.73135900
entropy T*S EENTRO = 0.01795384
eigenvalues EBANDS = -569.73962912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42685561 eV
energy without entropy = -90.44480945 energy(sigma->0) = -90.43284022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3881652E-02 (-0.6870377E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0403713 magnetization
Broyden mixing:
rms(total) = 0.13138E-01 rms(broyden)= 0.13136E-01
rms(prec ) = 0.31419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.6771 1.9473 1.0248 1.1890 1.2352 1.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2800.76217151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30508747
PAW double counting = 5743.73763541 -5682.30149056
entropy T*S EENTRO = 0.01765036
eigenvalues EBANDS = -568.99034232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43073726 eV
energy without entropy = -90.44838763 energy(sigma->0) = -90.43662072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3638092E-02 (-0.7292233E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0451027 magnetization
Broyden mixing:
rms(total) = 0.13603E-01 rms(broyden)= 0.13592E-01
rms(prec ) = 0.23408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
2.6066 2.6066 0.9551 1.1232 1.1232 1.0826 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2803.12735778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37464600
PAW double counting = 5742.35624794 -5680.90711542
entropy T*S EENTRO = 0.01727777
eigenvalues EBANDS = -566.71096774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43437535 eV
energy without entropy = -90.45165312 energy(sigma->0) = -90.44013461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2463205E-02 (-0.1804919E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0431153 magnetization
Broyden mixing:
rms(total) = 0.74884E-02 rms(broyden)= 0.74866E-02
rms(prec ) = 0.14517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6395
3.2794 2.5894 1.9728 0.9259 1.0854 1.0854 1.0890 1.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2804.04226137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36798166
PAW double counting = 5726.09649427 -5664.64671663
entropy T*S EENTRO = 0.01730218
eigenvalues EBANDS = -565.79253256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43683856 eV
energy without entropy = -90.45414074 energy(sigma->0) = -90.44260595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3054734E-02 (-0.1349253E-03)
number of electron 50.0000074 magnetization
augmentation part 2.0418363 magnetization
Broyden mixing:
rms(total) = 0.63945E-02 rms(broyden)= 0.63915E-02
rms(prec ) = 0.96775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
4.3871 2.4127 2.4127 1.1414 1.1414 1.0594 0.8969 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.43590588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40112513
PAW double counting = 5734.63283696 -5673.18346314
entropy T*S EENTRO = 0.01717845
eigenvalues EBANDS = -564.43455869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43989329 eV
energy without entropy = -90.45707175 energy(sigma->0) = -90.44561945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1845844E-02 (-0.3474446E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0408105 magnetization
Broyden mixing:
rms(total) = 0.51271E-02 rms(broyden)= 0.51261E-02
rms(prec ) = 0.73640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
5.0743 2.6120 2.4066 1.0680 1.0680 1.3842 1.0733 1.0733 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.97796230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41730705
PAW double counting = 5739.82755271 -5678.38111577
entropy T*S EENTRO = 0.01707852
eigenvalues EBANDS = -563.90749323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44173914 eV
energy without entropy = -90.45881766 energy(sigma->0) = -90.44743198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1454033E-02 (-0.9602544E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0430048 magnetization
Broyden mixing:
rms(total) = 0.36395E-02 rms(broyden)= 0.36343E-02
rms(prec ) = 0.50509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
6.0808 2.9794 2.5603 1.8508 1.0159 1.0159 1.1268 1.1268 1.0199 0.9507
0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.88012213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40083831
PAW double counting = 5733.65935824 -5672.20815047
entropy T*S EENTRO = 0.01703067
eigenvalues EBANDS = -563.99504167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44319317 eV
energy without entropy = -90.46022384 energy(sigma->0) = -90.44887006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7456776E-03 (-0.1271708E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0430081 magnetization
Broyden mixing:
rms(total) = 0.30858E-02 rms(broyden)= 0.30856E-02
rms(prec ) = 0.38664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
6.5139 3.0987 2.4556 2.2356 1.0386 1.0386 1.1463 1.1463 1.0412 0.9828
0.9828 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.92610064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39931738
PAW double counting = 5734.98926130 -5673.53836429
entropy T*S EENTRO = 0.01705553
eigenvalues EBANDS = -563.94800202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44393885 eV
energy without entropy = -90.46099438 energy(sigma->0) = -90.44962403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3005913E-03 (-0.1221829E-04)
number of electron 50.0000074 magnetization
augmentation part 2.0427062 magnetization
Broyden mixing:
rms(total) = 0.10703E-02 rms(broyden)= 0.10684E-02
rms(prec ) = 0.14131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9420
6.9843 3.5662 2.4570 2.4570 1.6688 1.0562 1.0562 1.1401 1.1401 0.9840
0.9840 0.8762 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.89269559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39669022
PAW double counting = 5736.04708275 -5674.59585036
entropy T*S EENTRO = 0.01705741
eigenvalues EBANDS = -563.97941775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44423944 eV
energy without entropy = -90.46129685 energy(sigma->0) = -90.44992524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1427546E-03 (-0.4005256E-05)
number of electron 50.0000074 magnetization
augmentation part 2.0421996 magnetization
Broyden mixing:
rms(total) = 0.83022E-03 rms(broyden)= 0.82942E-03
rms(prec ) = 0.10228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
7.1933 4.0073 2.6635 2.1883 1.8766 1.0423 1.0423 1.1254 1.1254 1.0847
1.0847 0.9724 0.8503 0.7992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.93109429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39964513
PAW double counting = 5738.34170673 -5676.89130374
entropy T*S EENTRO = 0.01704912
eigenvalues EBANDS = -563.94327902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44438219 eV
energy without entropy = -90.46143131 energy(sigma->0) = -90.45006523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3339997E-04 (-0.3176272E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0421527 magnetization
Broyden mixing:
rms(total) = 0.90546E-03 rms(broyden)= 0.90538E-03
rms(prec ) = 0.11152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
7.6727 4.2058 2.4564 2.4564 2.3869 1.5354 1.0655 1.0655 1.1257 1.1257
1.0754 1.0754 0.9237 0.8482 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.93787732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40018963
PAW double counting = 5738.22243952 -5676.77223176
entropy T*S EENTRO = 0.01705900
eigenvalues EBANDS = -563.93688856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44441559 eV
energy without entropy = -90.46147460 energy(sigma->0) = -90.45010193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3848298E-04 (-0.8457459E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0421945 magnetization
Broyden mixing:
rms(total) = 0.46180E-03 rms(broyden)= 0.46167E-03
rms(prec ) = 0.58899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.6834 4.3840 2.8176 2.8176 2.1316 1.5658 1.0574 1.0574 1.0547 1.0547
1.0863 1.0863 0.9220 0.8113 0.8113 0.6932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.91801899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39938737
PAW double counting = 5736.73252549 -5675.28225131
entropy T*S EENTRO = 0.01705827
eigenvalues EBANDS = -563.95604879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44445408 eV
energy without entropy = -90.46151235 energy(sigma->0) = -90.45014017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5445704E-05 (-0.7416341E-06)
number of electron 50.0000074 magnetization
augmentation part 2.0421945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92774269
-Hartree energ DENC = -2805.90848675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39882236
PAW double counting = 5736.51840390 -5675.06793917
entropy T*S EENTRO = 0.01705117
eigenvalues EBANDS = -563.96520492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44445952 eV
energy without entropy = -90.46151070 energy(sigma->0) = -90.45014325
--------------------------------------------------------------------------------------------------------
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 -79.7018 2 -79.7166 3 -79.6490 4 -79.6264 5 -93.1105
6 -93.1136 7 -92.9646 8 -92.8819 9 -39.6480 10 -39.6370
11 -39.6660 12 -39.6433 13 -39.6198 14 -39.5893 15 -39.8194
16 -39.7999 17 -39.9306 18 -43.9204
E-fermi : -5.8183 XC(G=0): -2.6585 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2101 2.00000
2 -24.0245 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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-16.766 20.573 0.043 0.024 -0.001 -0.055 -0.030 0.001
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-0.019 0.024 0.018 -10.259 0.067 -0.024 12.673 -0.089
0.001 -0.001 -0.040 0.067 -10.346 0.054 -0.089 12.789
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total augmentation occupancy for first ion, spin component: 1
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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 -15.64828 854.96341 -2.38944 -32.71037 -84.70858 -598.23205
Hartree 714.48340 1309.95586 781.47641 -42.59813 -46.38267 -425.41374
E(xc) -204.13784 -203.62104 -204.39877 0.08984 -0.08386 -0.35326
Local -1272.82003 -2723.32326 -1372.51365 83.24352 126.41221 1009.09285
n-local 17.07550 16.62249 15.87628 0.38772 -0.50472 -0.19062
augment 6.86587 6.72332 8.15016 -0.56038 0.29094 0.57099
Kinetic 743.60603 728.37551 763.29937 -7.78532 4.76962 14.53914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0423101 -2.7706573 -2.9665952 0.0668866 -0.2070535 0.0133084
in kB -4.8743203 -4.4390843 -4.7530115 0.1071641 -0.3317365 0.0213224
external PRESSURE = -4.6888054 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
-----------------------------------------------------------------------------------------------
-.266E+02 0.161E+03 0.554E+02 0.269E+02 -.175E+03 -.630E+02 -.386E+00 0.139E+02 0.760E+01 -.363E-03 -.868E-03 0.327E-03
-.514E+02 -.343E+02 0.143E+03 0.465E+02 0.289E+02 -.160E+03 0.484E+01 0.543E+01 0.172E+02 0.655E-03 0.324E-03 -.845E-03
0.138E+02 0.619E+02 -.140E+03 -.178E+01 -.653E+02 0.153E+03 -.120E+02 0.345E+01 -.123E+02 -.179E-03 -.416E-03 0.270E-03
0.101E+03 -.160E+03 0.325E+02 -.134E+03 0.167E+03 -.503E+02 0.330E+02 -.689E+01 0.178E+02 -.169E-02 0.101E-02 -.185E-03
0.105E+03 0.136E+03 0.194E+01 -.108E+03 -.138E+03 -.214E+01 0.294E+01 0.232E+01 0.177E+00 -.544E-03 -.578E-03 0.300E-03
-.156E+03 0.665E+02 0.159E+02 0.160E+03 -.674E+02 -.153E+02 -.363E+01 0.915E+00 -.659E+00 0.676E-03 -.359E-03 0.768E-04
0.860E+02 -.330E+02 -.141E+03 -.875E+02 0.346E+02 0.144E+03 0.150E+01 -.176E+01 -.244E+01 -.323E-03 0.142E-02 -.658E-03
-.208E+02 -.145E+03 0.396E+02 0.204E+02 0.148E+03 -.396E+02 0.461E+00 -.306E+01 0.995E-01 0.308E-04 0.726E-03 -.205E-03
0.746E+01 0.447E+02 -.224E+02 -.737E+01 -.475E+02 0.240E+02 -.888E-01 0.277E+01 -.158E+01 -.740E-04 -.128E-03 0.654E-04
0.443E+02 0.134E+02 0.272E+02 -.468E+02 -.133E+02 -.292E+02 0.251E+01 -.194E+00 0.191E+01 -.858E-04 -.599E-04 0.702E-04
-.319E+02 0.306E+02 0.310E+02 0.334E+02 -.325E+02 -.331E+02 -.146E+01 0.189E+01 0.217E+01 0.103E-03 -.129E-03 -.110E-03
-.418E+02 -.846E+00 -.306E+02 0.437E+02 0.152E+01 0.330E+02 -.184E+01 -.687E+00 -.246E+01 0.148E-03 -.738E-05 0.135E-03
0.486E+02 0.835E+00 -.177E+02 -.517E+02 -.120E+01 0.180E+02 0.316E+01 0.358E+00 -.317E+00 -.565E-04 0.703E-04 -.804E-05
-.975E+01 -.139E+02 -.459E+02 0.112E+02 0.146E+02 0.487E+02 -.143E+01 -.723E+00 -.272E+01 -.530E-05 0.997E-04 0.719E-04
0.286E+02 -.239E+02 0.240E+02 -.315E+02 0.247E+02 -.251E+02 0.286E+01 -.824E+00 0.110E+01 -.329E-04 0.803E-04 -.613E-04
-.289E+02 -.266E+02 0.234E+02 0.312E+02 0.279E+02 -.251E+02 -.228E+01 -.136E+01 0.165E+01 0.351E-04 0.843E-04 -.840E-04
-.168E+02 -.287E+02 -.247E+02 0.171E+02 0.296E+02 0.275E+02 -.345E+00 -.917E+00 -.279E+01 0.120E-04 0.125E-03 0.881E-04
-.709E+02 -.598E+02 0.345E+01 0.783E+02 0.636E+02 -.440E+01 -.733E+01 -.376E+01 0.931E+00 -.112E-02 -.348E-03 0.135E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.109E+02 -.254E+02 -.426E-13 -.142E-13 0.213E-13 0.205E+02 0.108E+02 0.254E+02 -.280E-02 0.105E-02 -.617E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62860 2.59185 4.79370 -0.067301 -0.034967 0.021025
5.55248 4.77714 3.49691 -0.009158 0.013427 -0.008136
3.22004 3.70407 6.81847 0.002393 0.050588 0.026975
2.71340 6.33870 6.23564 -0.046915 0.017827 -0.060296
3.27192 2.49492 5.71091 0.024323 0.003188 -0.023356
5.95885 3.38297 4.26184 0.019038 0.040596 -0.008484
2.54018 5.11616 7.33034 0.000292 -0.071686 0.053133
5.39963 6.41289 3.58973 0.078924 -0.002798 0.019608
3.31363 1.20154 6.44218 -0.000072 -0.004106 -0.005827
2.08756 2.58719 4.81236 -0.002876 -0.013763 -0.013054
6.63371 2.51130 3.26953 0.006626 -0.024942 0.012842
6.82917 3.71237 5.42542 0.025821 -0.012949 0.016508
1.07198 4.94182 7.47719 0.009715 -0.003123 -0.003868
3.21762 5.45886 8.61088 -0.007615 -0.023845 0.020528
4.06354 6.80563 3.07233 -0.032039 0.034458 -0.030993
6.48581 7.06256 2.79996 -0.035793 0.000457 -0.002937
5.52900 6.86629 5.01588 -0.034008 -0.002842 0.006195
3.58373 6.75891 6.14733 0.068644 0.034479 -0.019863
-----------------------------------------------------------------------------------
total drift: 0.010259 -0.008979 -0.001544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4444595230 eV
energy without entropy= -90.4615106977 energy(sigma->0) = -90.45014325
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.219
2 1.234 2.975 0.005 4.214
3 1.236 2.974 0.005 4.214
4 1.245 2.946 0.011 4.202
5 0.670 0.957 0.309 1.936
6 0.671 0.959 0.311 1.940
7 0.675 0.962 0.300 1.937
8 0.687 0.978 0.205 1.870
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 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 141.824
User time (sec): 140.460
System time (sec): 1.363
Elapsed time (sec): 141.937
Maximum memory used (kb): 890564.
Average memory used (kb): N/A
Minor page faults: 170216
Major page faults: 0
Voluntary context switches: 1997