iterations/neb0_image05_iter175_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:39:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.237 0.488- 5 1.64 6 1.64
2 0.543 0.496 0.487- 8 1.64 6 1.64
3 0.294 0.362 0.647- 5 1.63 7 1.63
4 0.215 0.590 0.518- 18 0.97 7 1.66
5 0.329 0.226 0.564- 10 1.48 9 1.49 3 1.63 1 1.64
6 0.598 0.343 0.463- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.254 0.520 0.664- 13 1.48 14 1.49 3 1.63 4 1.66
8 0.556 0.651 0.439- 17 1.49 15 1.50 16 1.51 2 1.64
9 0.339 0.115 0.663- 5 1.49
10 0.226 0.202 0.461- 5 1.48
11 0.646 0.329 0.325- 6 1.48
12 0.703 0.314 0.563- 6 1.48
13 0.135 0.526 0.752- 7 1.48
14 0.368 0.593 0.726- 7 1.49
15 0.458 0.726 0.522- 8 1.50
16 0.517 0.667 0.294- 8 1.51
17 0.693 0.706 0.459- 8 1.49
18 0.264 0.671 0.498- 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)
0.474117000 0.237241920 0.487588690
0.542718780 0.495553090 0.487064490
0.293833840 0.362129260 0.647088680
0.214539670 0.589691210 0.517846980
0.329326680 0.225973930 0.564401140
0.597514010 0.343077900 0.463210610
0.253894140 0.519605140 0.663543470
0.556120380 0.651307040 0.438525160
0.338714860 0.115450700 0.663361510
0.225616390 0.201975410 0.461153190
0.645937150 0.328986010 0.324537190
0.702763760 0.313773270 0.562824550
0.134836840 0.525773480 0.751863610
0.368124210 0.592835380 0.725770280
0.457591790 0.726132660 0.522480570
0.517113720 0.666637750 0.293575710
0.693252780 0.705549610 0.458541890
0.264070030 0.670824180 0.497680420
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)
0.47411700 0.23724192 0.48758869
0.54271878 0.49555309 0.48706449
0.29383384 0.36212926 0.64708868
0.21453967 0.58969121 0.51784698
0.32932668 0.22597393 0.56440114
0.59751401 0.34307790 0.46321061
0.25389414 0.51960514 0.66354347
0.55612038 0.65130704 0.43852516
0.33871486 0.11545070 0.66336151
0.22561639 0.20197541 0.46115319
0.64593715 0.32898601 0.32453719
0.70276376 0.31377327 0.56282455
0.13483684 0.52577348 0.75186361
0.36812421 0.59283538 0.72577028
0.45759179 0.72613266 0.52248057
0.51711372 0.66663775 0.29357571
0.69325278 0.70554961 0.45854189
0.26407003 0.67082418 0.49768042
position of ions in cartesian coordinates (Angst):
4.74117000 2.37241920 4.87588690
5.42718780 4.95553090 4.87064490
2.93833840 3.62129260 6.47088680
2.14539670 5.89691210 5.17846980
3.29326680 2.25973930 5.64401140
5.97514010 3.43077900 4.63210610
2.53894140 5.19605140 6.63543470
5.56120380 6.51307040 4.38525160
3.38714860 1.15450700 6.63361510
2.25616390 2.01975410 4.61153190
6.45937150 3.28986010 3.24537190
7.02763760 3.13773270 5.62824550
1.34836840 5.25773480 7.51863610
3.68124210 5.92835380 7.25770280
4.57591790 7.26132660 5.22480570
5.17113720 6.66637750 2.93575710
6.93252780 7.05549610 4.58541890
2.64070030 6.70824180 4.97680420
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1335
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 : 624
total energy-change (2. order) : 0.3706141E+03 (-0.1430605E+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 = 1000.40887012
-Hartree energ DENC = -2792.99093083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13289635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02017191
eigenvalues EBANDS = -269.64139271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.61408900 eV
energy without entropy = 370.63426092 energy(sigma->0) = 370.62081297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3671173E+03 (-0.3542804E+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 = 1000.40887012
-Hartree energ DENC = -2792.99093083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13289635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00947525
eigenvalues EBANDS = -636.78835099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49677788 eV
energy without entropy = 3.48730264 energy(sigma->0) = 3.49361947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9890833E+02 (-0.9857665E+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 = 1000.40887012
-Hartree energ DENC = -2792.99093083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13289635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02215973
eigenvalues EBANDS = -735.70936713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41155377 eV
energy without entropy = -95.43371350 energy(sigma->0) = -95.41894035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4602788E+01 (-0.4592190E+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 = 1000.40887012
-Hartree energ DENC = -2792.99093083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13289635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02867723
eigenvalues EBANDS = -740.31867289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01434203 eV
energy without entropy = -100.04301926 energy(sigma->0) = -100.02390111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9392871E-01 (-0.9388114E-01)
number of electron 49.9999859 magnetization
augmentation part 2.6663590 magnetization
Broyden mixing:
rms(total) = 0.22278E+01 rms(broyden)= 0.22268E+01
rms(prec ) = 0.27333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2792.99093083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13289635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02853076
eigenvalues EBANDS = -740.41245513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10827075 eV
energy without entropy = -100.13680150 energy(sigma->0) = -100.11778100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8531949E+01 (-0.3030006E+01)
number of electron 49.9999876 magnetization
augmentation part 2.1108673 magnetization
Broyden mixing:
rms(total) = 0.11759E+01 rms(broyden)= 0.11755E+01
rms(prec ) = 0.13086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2895.16098784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83393199
PAW double counting = 3117.77292725 -3056.17896439
entropy T*S EENTRO = 0.02460270
eigenvalues EBANDS = -634.91185267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57632165 eV
energy without entropy = -91.60092434 energy(sigma->0) = -91.58452254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8118475E+00 (-0.1833113E+00)
number of electron 49.9999878 magnetization
augmentation part 2.0218087 magnetization
Broyden mixing:
rms(total) = 0.48154E+00 rms(broyden)= 0.48146E+00
rms(prec ) = 0.58769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1344 1.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2921.84373771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93826433
PAW double counting = 4777.84953380 -4716.37735432
entropy T*S EENTRO = 0.02478489
eigenvalues EBANDS = -609.39998647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76447416 eV
energy without entropy = -90.78925905 energy(sigma->0) = -90.77273579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3747517E+00 (-0.5214474E-01)
number of electron 49.9999878 magnetization
augmentation part 2.0444897 magnetization
Broyden mixing:
rms(total) = 0.17141E+00 rms(broyden)= 0.17140E+00
rms(prec ) = 0.23312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2139 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2936.90855809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14732059
PAW double counting = 5488.54421427 -5427.07799069
entropy T*S EENTRO = 0.02479402
eigenvalues EBANDS = -595.16352391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38972248 eV
energy without entropy = -90.41451651 energy(sigma->0) = -90.39798716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8898427E-01 (-0.1430063E-01)
number of electron 49.9999879 magnetization
augmentation part 2.0483763 magnetization
Broyden mixing:
rms(total) = 0.44134E-01 rms(broyden)= 0.44109E-01
rms(prec ) = 0.88113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.3204 1.1226 1.1226 1.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2953.18778832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17548078
PAW double counting = 5813.43020339 -5752.02326775
entropy T*S EENTRO = 0.02483226
eigenvalues EBANDS = -579.76421989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30073822 eV
energy without entropy = -90.32557048 energy(sigma->0) = -90.30901564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7334337E-02 (-0.4221625E-02)
number of electron 49.9999879 magnetization
augmentation part 2.0376729 magnetization
Broyden mixing:
rms(total) = 0.31876E-01 rms(broyden)= 0.31858E-01
rms(prec ) = 0.57000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.1454 2.1454 1.0986 1.0986 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2961.47840638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50710557
PAW double counting = 5840.32283199 -5778.92824936
entropy T*S EENTRO = 0.02481785
eigenvalues EBANDS = -571.78552486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29340388 eV
energy without entropy = -90.31822173 energy(sigma->0) = -90.30167650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2351297E-02 (-0.5853769E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0379468 magnetization
Broyden mixing:
rms(total) = 0.17764E-01 rms(broyden)= 0.17761E-01
rms(prec ) = 0.38745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
2.5709 2.1445 0.9955 0.9955 1.1152 1.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2963.03257206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50028640
PAW double counting = 5802.09606445 -5740.67542711
entropy T*S EENTRO = 0.02488322
eigenvalues EBANDS = -570.25301139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29575518 eV
energy without entropy = -90.32063839 energy(sigma->0) = -90.30404958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2524473E-02 (-0.6872843E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0433749 magnetization
Broyden mixing:
rms(total) = 0.11291E-01 rms(broyden)= 0.11279E-01
rms(prec ) = 0.24836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
2.6649 2.6649 1.1022 1.0858 1.0858 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2965.37250361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54823718
PAW double counting = 5787.90426662 -5726.46493098
entropy T*S EENTRO = 0.02472267
eigenvalues EBANDS = -567.98209285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29827965 eV
energy without entropy = -90.32300231 energy(sigma->0) = -90.30652054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3121726E-02 (-0.1040720E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0429087 magnetization
Broyden mixing:
rms(total) = 0.79049E-02 rms(broyden)= 0.79042E-02
rms(prec ) = 0.15715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
3.5726 2.4692 1.9953 0.9543 1.0332 1.0332 1.0440 1.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2967.14527132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56562489
PAW double counting = 5770.00787003 -5708.56375582
entropy T*S EENTRO = 0.02469498
eigenvalues EBANDS = -566.23458545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30140138 eV
energy without entropy = -90.32609635 energy(sigma->0) = -90.30963303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3267587E-02 (-0.1468230E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0408991 magnetization
Broyden mixing:
rms(total) = 0.43586E-02 rms(broyden)= 0.43551E-02
rms(prec ) = 0.84597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8223
5.0270 2.7360 2.2593 1.2405 1.0854 1.0854 0.9568 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2968.73855136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60173535
PAW double counting = 5782.90120007 -5721.45901569
entropy T*S EENTRO = 0.02469832
eigenvalues EBANDS = -564.67875697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30466896 eV
energy without entropy = -90.32936729 energy(sigma->0) = -90.31290174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3212775E-02 (-0.3803627E-04)
number of electron 49.9999879 magnetization
augmentation part 2.0407400 magnetization
Broyden mixing:
rms(total) = 0.31647E-02 rms(broyden)= 0.31641E-02
rms(prec ) = 0.50016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
5.3902 2.7198 2.3382 1.4809 1.0306 1.0306 1.0593 1.0593 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2969.09236272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59506367
PAW double counting = 5781.27214142 -5719.83057220
entropy T*S EENTRO = 0.02465492
eigenvalues EBANDS = -564.32082813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30788174 eV
energy without entropy = -90.33253666 energy(sigma->0) = -90.31610004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1468794E-02 (-0.2650511E-04)
number of electron 49.9999879 magnetization
augmentation part 2.0417537 magnetization
Broyden mixing:
rms(total) = 0.17240E-02 rms(broyden)= 0.17221E-02
rms(prec ) = 0.29124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9349
6.5790 3.0590 2.4976 1.9235 1.0194 1.0194 1.1310 1.1310 0.9237 1.0005
1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2969.13935649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58962660
PAW double counting = 5779.23326956 -5717.78939589
entropy T*S EENTRO = 0.02464202
eigenvalues EBANDS = -564.27215765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30935053 eV
energy without entropy = -90.33399255 energy(sigma->0) = -90.31756454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.8765627E-03 (-0.8657042E-05)
number of electron 49.9999879 magnetization
augmentation part 2.0418769 magnetization
Broyden mixing:
rms(total) = 0.16256E-02 rms(broyden)= 0.16254E-02
rms(prec ) = 0.21483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9159
6.7286 3.1971 2.3701 2.3701 1.0360 1.0360 1.1355 0.9047 1.0839 1.0839
1.0226 1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2969.14878873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58651157
PAW double counting = 5779.97329679 -5718.52894389
entropy T*S EENTRO = 0.02465507
eigenvalues EBANDS = -564.26097921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31022709 eV
energy without entropy = -90.33488216 energy(sigma->0) = -90.31844545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2530517E-03 (-0.3135893E-05)
number of electron 49.9999879 magnetization
augmentation part 2.0417286 magnetization
Broyden mixing:
rms(total) = 0.85266E-03 rms(broyden)= 0.85236E-03
rms(prec ) = 0.11204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.1639 3.8309 2.6449 2.2070 1.7246 0.9277 0.9749 1.0510 1.0510 1.0547
1.0547 1.0912 1.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2969.13110568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58534245
PAW double counting = 5780.15422612 -5718.70963785
entropy T*S EENTRO = 0.02465869
eigenvalues EBANDS = -564.27798520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31048015 eV
energy without entropy = -90.33513884 energy(sigma->0) = -90.31869971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1272051E-03 (-0.1849707E-05)
number of electron 49.9999879 magnetization
augmentation part 2.0414791 magnetization
Broyden mixing:
rms(total) = 0.29585E-03 rms(broyden)= 0.29520E-03
rms(prec ) = 0.44760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9807
7.4863 4.1761 2.7111 2.3558 1.8244 1.0412 1.0412 1.0930 1.0930 0.9845
0.9366 0.9366 1.0254 1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2969.15555050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58750346
PAW double counting = 5781.83214147 -5720.38814078
entropy T*S EENTRO = 0.02465998
eigenvalues EBANDS = -564.25524230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31060735 eV
energy without entropy = -90.33526733 energy(sigma->0) = -90.31882735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4461866E-04 (-0.5592983E-06)
number of electron 49.9999879 magnetization
augmentation part 2.0414138 magnetization
Broyden mixing:
rms(total) = 0.35908E-03 rms(broyden)= 0.35901E-03
rms(prec ) = 0.46549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9789
7.6721 4.4116 2.5639 2.5639 1.5740 1.1940 1.1940 1.0525 1.0525 1.2340
1.2340 1.0485 1.0485 0.9424 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2969.14850900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58725256
PAW double counting = 5781.63295323 -5720.18904155
entropy T*S EENTRO = 0.02466020
eigenvalues EBANDS = -564.26198872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31065197 eV
energy without entropy = -90.33531217 energy(sigma->0) = -90.31887204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2590608E-04 (-0.3334774E-06)
number of electron 49.9999879 magnetization
augmentation part 2.0414281 magnetization
Broyden mixing:
rms(total) = 0.18276E-03 rms(broyden)= 0.18269E-03
rms(prec ) = 0.25010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.8388 4.7127 2.7439 2.5431 1.8330 1.8330 1.0463 1.0463 1.0504 1.0504
1.1686 1.1686 0.9592 0.9592 1.0093 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2969.13434629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58650163
PAW double counting = 5780.84983095 -5719.40589646
entropy T*S EENTRO = 0.02465843
eigenvalues EBANDS = -564.27544745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31067788 eV
energy without entropy = -90.33533631 energy(sigma->0) = -90.31889735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8724728E-05 (-0.2425725E-06)
number of electron 49.9999879 magnetization
augmentation part 2.0414281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1000.40887012
-Hartree energ DENC = -2969.13078006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58643431
PAW double counting = 5780.63856927 -5719.19463275
entropy T*S EENTRO = 0.02465719
eigenvalues EBANDS = -564.27895587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31068660 eV
energy without entropy = -90.33534379 energy(sigma->0) = -90.31890566
--------------------------------------------------------------------------------------------------------
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 -79.6457 2 -79.8535 3 -79.6648 4 -79.5056 5 -93.0828
6 -93.1322 7 -92.8805 8 -92.9468 9 -39.6562 10 -39.6827
11 -39.7721 12 -39.6780 13 -39.3800 14 -39.4778 15 -39.9977
16 -39.7504 17 -39.9484 18 -43.8228
E-fermi : -5.7286 XC(G=0): -2.6227 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2608 2.00000
2 -24.0074 2.00000
3 -23.7288 2.00000
4 -23.3716 2.00000
5 -14.0770 2.00000
6 -13.4851 2.00000
7 -12.4923 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 -0.044 -0.024 0.010 0.056 0.031 -0.012
-16.751 20.554 0.056 0.031 -0.012 -0.071 -0.039 0.015
-0.044 0.056 -10.254 0.011 -0.049 12.666 -0.014 0.066
-0.024 0.031 0.011 -10.231 0.050 -0.014 12.636 -0.066
0.010 -0.012 -0.049 0.050 -10.336 0.066 -0.066 12.776
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0.031 -0.039 -0.014 12.636 -0.066 0.019 -15.525 0.089
-0.012 0.015 0.066 -0.066 12.776 -0.089 0.089 -15.713
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.156 0.086 -0.036 0.063 0.035 -0.014
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0.156 0.144 2.291 -0.024 0.100 0.298 -0.015 0.068
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-0.014 -0.007 0.068 -0.067 0.411 0.019 -0.019 0.077
------------------------ 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 460.11128 1140.59747 -600.30194 -38.03810 -110.12370 -461.17455
Hartree 1173.68126 1517.23453 278.22179 -46.08774 -68.66673 -325.82543
E(xc) -204.41393 -203.52191 -204.71744 0.12989 -0.09635 -0.29365
Local -2221.52288 -3198.90528 -275.34153 91.68873 172.93650 776.24459
n-local 16.76433 16.64444 16.99323 0.31620 -1.20895 -0.08491
augment 7.70142 5.84022 8.08171 -0.57483 0.47677 0.40119
Kinetic 758.02870 713.21788 766.60837 -7.40087 6.85800 10.19850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1167588 -1.3595874 -2.9227527 0.0332888 0.1755415 -0.5342643
in kB -3.3914230 -2.1783001 -4.6827682 0.0533345 0.2812486 -0.8559861
external PRESSURE = -3.4174971 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
-----------------------------------------------------------------------------------------------
-.582E+02 0.191E+03 0.812E+02 0.622E+02 -.209E+03 -.911E+02 -.381E+01 0.182E+02 0.988E+01 -.804E-04 -.108E-03 0.198E-03
-.804E+02 -.700E+02 -.308E+00 0.668E+02 0.687E+02 0.149E+02 0.137E+02 0.130E+01 -.146E+02 0.179E-04 0.574E-04 0.317E-03
0.821E+02 0.682E+02 -.156E+03 -.814E+02 -.724E+02 0.169E+03 -.778E+00 0.413E+01 -.136E+02 -.241E-04 -.346E-03 0.155E-03
0.164E+03 -.923E+02 0.107E+03 -.191E+03 0.732E+02 -.126E+03 0.278E+02 0.190E+02 0.192E+02 -.409E-03 -.223E-03 -.206E-03
0.940E+02 0.158E+03 -.700E+01 -.960E+02 -.160E+03 0.685E+01 0.207E+01 0.239E+01 0.183E+00 -.236E-03 -.879E-03 -.333E-04
-.167E+03 0.599E+02 0.562E+02 0.170E+03 -.606E+02 -.570E+02 -.364E+01 0.397E+00 0.891E+00 0.295E-03 0.721E-03 0.321E-04
0.574E+02 -.794E+02 -.146E+03 -.578E+02 0.825E+02 0.149E+03 0.292E+00 -.276E+01 -.299E+01 -.341E-03 0.102E-02 -.109E-03
-.573E+02 -.149E+03 0.611E+02 0.573E+02 0.151E+03 -.621E+02 -.300E+00 -.233E+01 0.632E+00 -.821E-04 -.335E-03 0.156E-03
0.520E+01 0.417E+02 -.318E+02 -.502E+01 -.441E+02 0.339E+02 -.213E+00 0.235E+01 -.214E+01 -.111E-04 -.843E-04 0.463E-04
0.388E+02 0.235E+02 0.313E+02 -.411E+02 -.240E+02 -.335E+02 0.223E+01 0.495E+00 0.224E+01 0.776E-05 -.422E-04 0.109E-04
-.278E+02 0.116E+02 0.469E+02 0.289E+02 -.120E+02 -.501E+02 -.106E+01 0.323E+00 0.305E+01 0.242E-04 0.100E-04 -.202E-04
-.443E+02 0.152E+02 -.251E+02 0.467E+02 -.158E+02 0.274E+02 -.229E+01 0.652E+00 -.219E+01 0.180E-04 0.492E-04 0.155E-04
0.383E+02 -.894E+01 -.381E+02 -.409E+02 0.902E+01 0.401E+02 0.256E+01 -.153E+00 -.191E+01 -.301E-04 0.380E-04 0.531E-04
-.207E+02 -.294E+02 -.409E+02 0.231E+02 0.309E+02 0.422E+02 -.238E+01 -.151E+01 -.132E+01 0.161E-04 0.797E-04 0.665E-04
0.501E+01 -.393E+02 -.130E+02 -.682E+01 0.410E+02 0.147E+02 0.192E+01 -.152E+01 -.176E+01 0.590E-05 0.460E-04 0.245E-04
0.127E+01 -.179E+02 0.444E+02 -.196E+01 0.182E+02 -.471E+02 0.789E+00 -.313E+00 0.290E+01 -.538E-05 0.267E-04 -.190E-04
-.371E+02 -.253E+02 0.690E+00 0.401E+02 0.265E+02 -.220E+00 -.290E+01 -.116E+01 -.413E+00 -.516E-04 -.195E-04 -.230E-05
-.230E+02 -.899E+02 0.288E+02 0.272E+02 0.968E+02 -.308E+02 -.406E+01 -.691E+01 0.191E+01 -.190E-03 -.303E-03 0.872E-04
-----------------------------------------------------------------------------------------------
-.299E+02 -.326E+02 0.126E-01 -.284E-13 -.568E-13 0.711E-13 0.299E+02 0.326E+02 -.377E-02 -.107E-02 -.296E-03 0.771E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74117 2.37242 4.87589 0.089386 0.106113 -0.080590
5.42719 4.95553 4.87064 0.130554 -0.044645 0.038471
2.93834 3.62129 6.47089 -0.085605 -0.094990 -0.015511
2.14540 5.89691 5.17847 -0.004770 -0.127054 0.193494
3.29327 2.25974 5.64401 0.067432 -0.014672 0.039248
5.97514 3.43078 4.63211 -0.152451 -0.323409 0.150151
2.53894 5.19605 6.63543 -0.097561 0.335078 0.110188
5.56120 6.51307 4.38525 -0.292199 0.335363 -0.355595
3.38715 1.15451 6.63362 -0.032262 -0.048380 -0.020146
2.25616 2.01975 4.61153 -0.097334 -0.065562 -0.044162
6.45937 3.28986 3.24537 0.074117 -0.055518 -0.215297
7.02764 3.13773 5.62825 0.171709 -0.001277 0.076523
1.34837 5.25773 7.51864 -0.074911 -0.069055 0.000531
3.68124 5.92835 7.25770 0.000037 -0.029814 -0.031720
4.57592 7.26133 5.22481 0.112165 0.175179 -0.049791
5.17114 6.66638 2.93576 0.104817 -0.049563 0.233397
6.93253 7.05550 4.58542 0.042397 -0.009827 0.056337
2.64070 6.70824 4.97680 0.044478 -0.017966 -0.085527
-----------------------------------------------------------------------------------
total drift: -0.012526 -0.004733 0.009562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3106866008 eV
energy without entropy= -90.3353437875 energy(sigma->0) = -90.31890566
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.215
2 1.236 2.979 0.005 4.220
3 1.233 2.988 0.004 4.225
4 1.246 2.940 0.011 4.197
5 0.672 0.961 0.313 1.946
6 0.674 0.967 0.310 1.952
7 0.673 0.962 0.301 1.937
8 0.687 0.980 0.208 1.875
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.149 0.001 0.000 0.149
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.76 1.16 26.10
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.245
User time (sec): 157.277
System time (sec): 0.968
Elapsed time (sec): 158.508
Maximum memory used (kb): 886020.
Average memory used (kb): N/A
Minor page faults: 173989
Major page faults: 0
Voluntary context switches: 4610