./iterations/neb0_image07_iter300_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 10:30:06
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 0.482 0.202 0.503- 6 1.64 5 1.65
2 0.561 0.450 0.440- 6 1.63 8 1.63
3 0.320 0.363 0.645- 5 1.64 7 1.64
4 0.353 0.597 0.518- 7 1.64 8 1.65
5 0.340 0.212 0.585- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.609 0.295 0.457- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.289 0.524 0.650- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.496 0.599 0.437- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.342 0.118 0.700- 5 1.49
10 0.231 0.179 0.489- 5 1.49
11 0.658 0.250 0.324- 6 1.48
12 0.714 0.288 0.562- 6 1.48
13 0.142 0.543 0.655- 7 1.49
14 0.352 0.579 0.773- 7 1.49
15 0.346 0.890 0.471- 18 0.75
16 0.470 0.637 0.295- 8 1.48
17 0.596 0.691 0.498- 8 1.49
18 0.308 0.857 0.528- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.482381260 0.202114150 0.502678730
0.561073250 0.449739500 0.440285180
0.320008880 0.362800260 0.644622230
0.353022720 0.596766580 0.517916920
0.339812430 0.211713820 0.585098030
0.608991890 0.295132970 0.456594360
0.289059310 0.523653530 0.650433940
0.496332580 0.599224010 0.436555220
0.342306610 0.117825180 0.700159790
0.231175490 0.179071760 0.488830500
0.658447640 0.249609420 0.324335490
0.713649520 0.288199300 0.561621930
0.141720060 0.543391130 0.655451620
0.351846630 0.579481650 0.772993860
0.345718370 0.889548000 0.471439600
0.470339640 0.636546170 0.295469530
0.595747740 0.690694890 0.498333380
0.308451720 0.857005680 0.528237460
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)
0.48238126 0.20211415 0.50267873
0.56107325 0.44973950 0.44028518
0.32000888 0.36280026 0.64462223
0.35302272 0.59676658 0.51791692
0.33981243 0.21171382 0.58509803
0.60899189 0.29513297 0.45659436
0.28905931 0.52365353 0.65043394
0.49633258 0.59922401 0.43655522
0.34230661 0.11782518 0.70015979
0.23117549 0.17907176 0.48883050
0.65844764 0.24960942 0.32433549
0.71364952 0.28819930 0.56162193
0.14172006 0.54339113 0.65545162
0.35184663 0.57948165 0.77299386
0.34571837 0.88954800 0.47143960
0.47033964 0.63654617 0.29546953
0.59574774 0.69069489 0.49833338
0.30845172 0.85700568 0.52823746
position of ions in cartesian coordinates (Angst):
4.82381260 2.02114150 5.02678730
5.61073250 4.49739500 4.40285180
3.20008880 3.62800260 6.44622230
3.53022720 5.96766580 5.17916920
3.39812430 2.11713820 5.85098030
6.08991890 2.95132970 4.56594360
2.89059310 5.23653530 6.50433940
4.96332580 5.99224010 4.36555220
3.42306610 1.17825180 7.00159790
2.31175490 1.79071760 4.88830500
6.58447640 2.49609420 3.24335490
7.13649520 2.88199300 5.61621930
1.41720060 5.43391130 6.55451620
3.51846630 5.79481650 7.72993860
3.45718370 8.89548000 4.71439600
4.70339640 6.36546170 2.95469530
5.95747740 6.90694890 4.98333380
3.08451720 8.57005680 5.28237460
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3735066E+03 (-0.1432765E+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 = 1118.38928921
-Hartree energ DENC = -2907.54174675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20796550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00298240
eigenvalues EBANDS = -270.27674316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.50656518 eV
energy without entropy = 373.50358278 energy(sigma->0) = 373.50557105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3695928E+03 (-0.3584996E+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 = 1118.38928921
-Hartree energ DENC = -2907.54174675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20796550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00529594
eigenvalues EBANDS = -639.87187811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91374378 eV
energy without entropy = 3.90844784 energy(sigma->0) = 3.91197846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1004300E+03 (-0.1001039E+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 = 1118.38928921
-Hartree energ DENC = -2907.54174675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20796550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01369420
eigenvalues EBANDS = -740.31031275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.51629261 eV
energy without entropy = -96.52998681 energy(sigma->0) = -96.52085734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4740398E+01 (-0.4728011E+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 = 1118.38928921
-Hartree energ DENC = -2907.54174675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20796550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01691974
eigenvalues EBANDS = -745.05393664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25669096 eV
energy without entropy = -101.27361070 energy(sigma->0) = -101.26233087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9276574E-01 (-0.9272603E-01)
number of electron 50.0000118 magnetization
augmentation part 2.7139481 magnetization
Broyden mixing:
rms(total) = 0.22899E+01 rms(broyden)= 0.22890E+01
rms(prec ) = 0.27925E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -2907.54174675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20796550
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01665526
eigenvalues EBANDS = -745.14643790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34945670 eV
energy without entropy = -101.36611196 energy(sigma->0) = -101.35500845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8748323E+01 (-0.3103980E+01)
number of electron 50.0000102 magnetization
augmentation part 2.1512107 magnetization
Broyden mixing:
rms(total) = 0.11974E+01 rms(broyden)= 0.11971E+01
rms(prec ) = 0.13305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
1.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3010.39572527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04877540
PAW double counting = 3181.90627276 -3120.32537344
entropy T*S EENTRO = 0.01986676
eigenvalues EBANDS = -638.87939024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60113362 eV
energy without entropy = -92.62100037 energy(sigma->0) = -92.60775587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8882827E+00 (-0.1743315E+00)
number of electron 50.0000100 magnetization
augmentation part 2.0612072 magnetization
Broyden mixing:
rms(total) = 0.47877E+00 rms(broyden)= 0.47870E+00
rms(prec ) = 0.58321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1178 1.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3038.07427387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29014835
PAW double counting = 4949.43007171 -4888.00227583
entropy T*S EENTRO = 0.01682478
eigenvalues EBANDS = -612.39778641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71285087 eV
energy without entropy = -91.72967565 energy(sigma->0) = -91.71845913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3823192E+00 (-0.5281326E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0795956 magnetization
Broyden mixing:
rms(total) = 0.16476E+00 rms(broyden)= 0.16475E+00
rms(prec ) = 0.22528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
2.2018 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3053.88775402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58386336
PAW double counting = 5719.84371370 -5658.43396299
entropy T*S EENTRO = 0.01460172
eigenvalues EBANDS = -597.47543388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33053171 eV
energy without entropy = -91.34513342 energy(sigma->0) = -91.33539895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8808481E-01 (-0.1347986E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0821329 magnetization
Broyden mixing:
rms(total) = 0.42596E-01 rms(broyden)= 0.42577E-01
rms(prec ) = 0.87381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
2.4592 1.0987 1.0987 1.7459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3069.97751742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59612843
PAW double counting = 6033.82655410 -5972.47153738
entropy T*S EENTRO = 0.01438784
eigenvalues EBANDS = -582.25490287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24244689 eV
energy without entropy = -91.25683473 energy(sigma->0) = -91.24724284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9555569E-02 (-0.4983487E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0713887 magnetization
Broyden mixing:
rms(total) = 0.31241E-01 rms(broyden)= 0.31230E-01
rms(prec ) = 0.54256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
2.4973 2.4973 0.9591 1.1759 1.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3080.60039103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99956626
PAW double counting = 6042.52910397 -5981.18825261
entropy T*S EENTRO = 0.01477601
eigenvalues EBANDS = -572.01213432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23289132 eV
energy without entropy = -91.24766733 energy(sigma->0) = -91.23781666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.5142893E-02 (-0.1663162E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0799051 magnetization
Broyden mixing:
rms(total) = 0.16986E-01 rms(broyden)= 0.16976E-01
rms(prec ) = 0.31942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
2.7673 2.2352 1.6137 0.9429 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3081.48244799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87901762
PAW double counting = 5956.73944120 -5895.34467104
entropy T*S EENTRO = 0.01471991
eigenvalues EBANDS = -571.06853432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23803422 eV
energy without entropy = -91.25275412 energy(sigma->0) = -91.24294085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2405042E-02 (-0.2828913E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0800077 magnetization
Broyden mixing:
rms(total) = 0.13002E-01 rms(broyden)= 0.13001E-01
rms(prec ) = 0.21592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
4.0088 2.5552 2.0906 0.9505 1.0515 1.1704 1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3084.39943502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97826246
PAW double counting = 5975.76387838 -5914.36901676
entropy T*S EENTRO = 0.01470227
eigenvalues EBANDS = -568.25327100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24043926 eV
energy without entropy = -91.25514153 energy(sigma->0) = -91.24534002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.4300153E-02 (-0.4381110E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0748144 magnetization
Broyden mixing:
rms(total) = 0.71754E-02 rms(broyden)= 0.71671E-02
rms(prec ) = 0.11021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7822
4.2375 2.5273 2.1891 1.1217 1.1217 1.1415 0.9593 0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3086.83788105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03066699
PAW double counting = 5988.97921169 -5927.59101944
entropy T*S EENTRO = 0.01476109
eigenvalues EBANDS = -565.86491909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24473941 eV
energy without entropy = -91.25950050 energy(sigma->0) = -91.24965977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2786840E-02 (-0.8409085E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0764439 magnetization
Broyden mixing:
rms(total) = 0.27597E-02 rms(broyden)= 0.27577E-02
rms(prec ) = 0.53307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9913
5.8153 2.7394 2.3660 1.6883 0.9497 1.0798 1.0798 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3086.84194746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01311051
PAW double counting = 5985.44144446 -5924.04918203
entropy T*S EENTRO = 0.01479448
eigenvalues EBANDS = -565.85018662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24752625 eV
energy without entropy = -91.26232073 energy(sigma->0) = -91.25245775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2375299E-02 (-0.3325296E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0769792 magnetization
Broyden mixing:
rms(total) = 0.20057E-02 rms(broyden)= 0.20050E-02
rms(prec ) = 0.33355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
6.3013 2.8462 2.2786 2.1178 0.9805 0.9805 1.1643 1.1643 1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3087.05180054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00986216
PAW double counting = 5983.29157963 -5921.90037895
entropy T*S EENTRO = 0.01481426
eigenvalues EBANDS = -565.63841851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24990155 eV
energy without entropy = -91.26471581 energy(sigma->0) = -91.25483964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1020040E-02 (-0.9630686E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0771945 magnetization
Broyden mixing:
rms(total) = 0.13734E-02 rms(broyden)= 0.13731E-02
rms(prec ) = 0.20983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1307
7.1309 3.6224 2.6287 2.1457 1.6616 0.9389 0.9389 1.1124 1.1124 1.0728
1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3086.98502888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00274850
PAW double counting = 5981.31077021 -5919.91841860
entropy T*S EENTRO = 0.01478583
eigenvalues EBANDS = -565.70021905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25092159 eV
energy without entropy = -91.26570742 energy(sigma->0) = -91.25585020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.5248809E-03 (-0.9646014E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0766015 magnetization
Broyden mixing:
rms(total) = 0.11400E-02 rms(broyden)= 0.11391E-02
rms(prec ) = 0.15078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0617
7.2263 3.7256 2.6155 2.1609 1.7007 1.0795 1.0795 1.1456 1.1456 0.9376
0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3087.04241114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00674977
PAW double counting = 5983.50605765 -5922.11472345
entropy T*S EENTRO = 0.01478134
eigenvalues EBANDS = -565.64634105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25144647 eV
energy without entropy = -91.26622781 energy(sigma->0) = -91.25637358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1054660E-03 (-0.2696532E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0767536 magnetization
Broyden mixing:
rms(total) = 0.39956E-03 rms(broyden)= 0.39888E-03
rms(prec ) = 0.57954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1144
7.6344 4.2158 2.5921 2.5921 1.8502 1.1412 1.1412 1.1716 1.1716 1.1656
0.9406 0.9406 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3087.01053980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00525561
PAW double counting = 5981.73611003 -5920.34460732
entropy T*S EENTRO = 0.01480481
eigenvalues EBANDS = -565.67701567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25155194 eV
energy without entropy = -91.26635675 energy(sigma->0) = -91.25648687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.8206211E-04 (-0.1188923E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0767005 magnetization
Broyden mixing:
rms(total) = 0.36366E-03 rms(broyden)= 0.36351E-03
rms(prec ) = 0.47849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0928
7.7611 4.5277 2.7014 2.5772 1.8570 1.6741 1.0792 1.0792 1.1399 1.1399
0.9468 0.9468 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3087.00078526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00510140
PAW double counting = 5981.74462843 -5920.35331921
entropy T*S EENTRO = 0.01480212
eigenvalues EBANDS = -565.68650188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25163400 eV
energy without entropy = -91.26643612 energy(sigma->0) = -91.25656804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2366117E-04 (-0.3286583E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0766926 magnetization
Broyden mixing:
rms(total) = 0.20508E-03 rms(broyden)= 0.20505E-03
rms(prec ) = 0.27102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1376
7.9048 4.9282 2.8268 2.8268 2.2076 1.8965 1.1382 1.1382 1.1467 1.1467
1.0557 1.0557 0.9548 0.9548 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3087.00072546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00514239
PAW double counting = 5981.93496496 -5920.54365983
entropy T*S EENTRO = 0.01479675
eigenvalues EBANDS = -565.68661686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25165766 eV
energy without entropy = -91.26645441 energy(sigma->0) = -91.25658991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1100350E-04 (-0.2492051E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0766974 magnetization
Broyden mixing:
rms(total) = 0.60956E-04 rms(broyden)= 0.60776E-04
rms(prec ) = 0.84151E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1190
7.9948 5.0931 3.2105 2.5704 2.3821 1.6765 1.6765 1.1307 1.1307 1.1543
1.1543 0.9679 0.9679 0.9535 0.9535 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3087.00416968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00532246
PAW double counting = 5981.98368085 -5920.59238783
entropy T*S EENTRO = 0.01479179
eigenvalues EBANDS = -565.68334665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25166866 eV
energy without entropy = -91.26646046 energy(sigma->0) = -91.25659926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1164635E-05 (-0.8101265E-07)
number of electron 50.0000099 magnetization
augmentation part 2.0766974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.38928921
-Hartree energ DENC = -3087.01033042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00566959
PAW double counting = 5982.01520751 -5920.62395881
entropy T*S EENTRO = 0.01479175
eigenvalues EBANDS = -565.67748986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25166983 eV
energy without entropy = -91.26646158 energy(sigma->0) = -91.25660041
--------------------------------------------------------------------------------------------------------
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 -79.6106 2 -79.6854 3 -79.6999 4 -79.6987 5 -93.1153
6 -93.0594 7 -93.1497 8 -93.1311 9 -39.6528 10 -39.6193
11 -39.6360 12 -39.6064 13 -39.7082 14 -39.6471 15 -40.3742
16 -39.6798 17 -39.6642 18 -40.3956
E-fermi : -5.6513 XC(G=0): -2.5834 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3319 2.00000
2 -23.7824 2.00000
3 -23.7460 2.00000
4 -23.2017 2.00000
5 -14.3380 2.00000
6 -13.2851 2.00000
7 -12.8925 2.00000
8 -11.0694 2.00000
9 -10.2992 2.00000
10 -9.5545 2.00000
11 -9.3322 2.00000
12 -9.2038 2.00000
13 -9.1452 2.00000
14 -9.0350 2.00000
15 -8.7035 2.00000
16 -8.6408 2.00000
17 -8.2697 2.00000
18 -7.5522 2.00000
19 -7.3015 2.00000
20 -7.2414 2.00000
21 -7.0597 2.00000
22 -6.7843 2.00000
23 -6.1220 2.00434
24 -6.1179 2.00473
25 -5.8130 1.98438
26 0.1617 0.00000
27 0.3548 0.00000
28 0.5412 0.00000
29 0.6267 0.00000
30 0.8120 0.00000
31 1.3583 0.00000
32 1.3936 0.00000
33 1.5114 0.00000
34 1.5672 0.00000
35 1.8291 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3324 2.00000
2 -23.7829 2.00000
3 -23.7465 2.00000
4 -23.2022 2.00000
5 -14.3382 2.00000
6 -13.2854 2.00000
7 -12.8930 2.00000
8 -11.0701 2.00000
9 -10.2977 2.00000
10 -9.5559 2.00000
11 -9.3318 2.00000
12 -9.2063 2.00000
13 -9.1455 2.00000
14 -9.0357 2.00000
15 -8.7028 2.00000
16 -8.6415 2.00000
17 -8.2698 2.00000
18 -7.5532 2.00000
19 -7.3021 2.00000
20 -7.2426 2.00000
21 -7.0611 2.00000
22 -6.7856 2.00000
23 -6.1230 2.00425
24 -6.1147 2.00504
25 -5.8191 1.99876
26 0.3017 0.00000
27 0.3469 0.00000
28 0.5428 0.00000
29 0.7133 0.00000
30 0.7958 0.00000
31 0.9544 0.00000
32 1.4582 0.00000
33 1.4994 0.00000
34 1.5560 0.00000
35 1.8115 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3324 2.00000
2 -23.7829 2.00000
3 -23.7465 2.00000
4 -23.2022 2.00000
5 -14.3375 2.00000
6 -13.2853 2.00000
7 -12.8956 2.00000
8 -11.0668 2.00000
9 -10.2582 2.00000
10 -9.5936 2.00000
11 -9.4983 2.00000
12 -9.2077 2.00000
13 -9.1027 2.00000
14 -8.8800 2.00000
15 -8.7057 2.00000
16 -8.6398 2.00000
17 -8.2825 2.00000
18 -7.5552 2.00000
19 -7.3027 2.00000
20 -7.2343 2.00000
21 -7.0590 2.00000
22 -6.8218 2.00000
23 -6.1243 2.00414
24 -6.1151 2.00501
25 -5.8109 1.97923
26 0.2404 0.00000
27 0.4153 0.00000
28 0.4910 0.00000
29 0.6589 0.00000
30 0.9516 0.00000
31 1.1625 0.00000
32 1.4245 0.00000
33 1.5019 0.00000
34 1.6350 0.00000
35 1.7498 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.7829 2.00000
3 -23.7464 2.00000
4 -23.2021 2.00000
5 -14.3382 2.00000
6 -13.2854 2.00000
7 -12.8928 2.00000
8 -11.0700 2.00000
9 -10.2990 2.00000
10 -9.5552 2.00000
11 -9.3326 2.00000
12 -9.2043 2.00000
13 -9.1457 2.00000
14 -9.0355 2.00000
15 -8.7042 2.00000
16 -8.6405 2.00000
17 -8.2707 2.00000
18 -7.5531 2.00000
19 -7.3022 2.00000
20 -7.2411 2.00000
21 -7.0605 2.00000
22 -6.7852 2.00000
23 -6.1249 2.00409
24 -6.1174 2.00478
25 -5.8154 1.99016
26 0.2794 0.00000
27 0.4458 0.00000
28 0.5895 0.00000
29 0.6600 0.00000
30 0.7320 0.00000
31 0.8471 0.00000
32 1.4211 0.00000
33 1.5785 0.00000
34 1.6859 0.00000
35 1.8217 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.7828 2.00000
3 -23.7464 2.00000
4 -23.2022 2.00000
5 -14.3375 2.00000
6 -13.2852 2.00000
7 -12.8957 2.00000
8 -11.0666 2.00000
9 -10.2563 2.00000
10 -9.5934 2.00000
11 -9.4993 2.00000
12 -9.2099 2.00000
13 -9.1026 2.00000
14 -8.8791 2.00000
15 -8.7049 2.00000
16 -8.6399 2.00000
17 -8.2822 2.00000
18 -7.5555 2.00000
19 -7.3026 2.00000
20 -7.2346 2.00000
21 -7.0598 2.00000
22 -6.8215 2.00000
23 -6.1245 2.00413
24 -6.1113 2.00540
25 -5.8164 1.99251
26 0.3439 0.00000
27 0.4845 0.00000
28 0.5448 0.00000
29 0.6279 0.00000
30 0.9640 0.00000
31 1.0544 0.00000
32 1.2756 0.00000
33 1.4461 0.00000
34 1.5739 0.00000
35 1.6741 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3324 2.00000
2 -23.7828 2.00000
3 -23.7465 2.00000
4 -23.2022 2.00000
5 -14.3374 2.00000
6 -13.2852 2.00000
7 -12.8956 2.00000
8 -11.0667 2.00000
9 -10.2578 2.00000
10 -9.5937 2.00000
11 -9.4985 2.00000
12 -9.2079 2.00000
13 -9.1028 2.00000
14 -8.8796 2.00000
15 -8.7060 2.00000
16 -8.6392 2.00000
17 -8.2830 2.00000
18 -7.5552 2.00000
19 -7.3024 2.00000
20 -7.2332 2.00000
21 -7.0590 2.00000
22 -6.8215 2.00000
23 -6.1264 2.00396
24 -6.1138 2.00513
25 -5.8126 1.98342
26 0.3459 0.00000
27 0.3918 0.00000
28 0.5908 0.00000
29 0.7093 0.00000
30 0.9374 0.00000
31 1.0445 0.00000
32 1.3763 0.00000
33 1.4214 0.00000
34 1.5457 0.00000
35 1.6070 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3324 2.00000
2 -23.7828 2.00000
3 -23.7465 2.00000
4 -23.2021 2.00000
5 -14.3382 2.00000
6 -13.2854 2.00000
7 -12.8930 2.00000
8 -11.0701 2.00000
9 -10.2974 2.00000
10 -9.5562 2.00000
11 -9.3317 2.00000
12 -9.2064 2.00000
13 -9.1455 2.00000
14 -9.0357 2.00000
15 -8.7030 2.00000
16 -8.6409 2.00000
17 -8.2703 2.00000
18 -7.5531 2.00000
19 -7.3020 2.00000
20 -7.2415 2.00000
21 -7.0609 2.00000
22 -6.7857 2.00000
23 -6.1248 2.00410
24 -6.1136 2.00515
25 -5.8208 2.00240
26 0.3003 0.00000
27 0.3853 0.00000
28 0.6262 0.00000
29 0.7583 0.00000
30 0.8681 0.00000
31 0.9742 0.00000
32 1.2018 0.00000
33 1.5459 0.00000
34 1.6350 0.00000
35 1.7076 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3320 2.00000
2 -23.7825 2.00000
3 -23.7462 2.00000
4 -23.2017 2.00000
5 -14.3373 2.00000
6 -13.2850 2.00000
7 -12.8955 2.00000
8 -11.0664 2.00000
9 -10.2558 2.00000
10 -9.5931 2.00000
11 -9.4989 2.00000
12 -9.2098 2.00000
13 -9.1024 2.00000
14 -8.8785 2.00000
15 -8.7048 2.00000
16 -8.6391 2.00000
17 -8.2823 2.00000
18 -7.5548 2.00000
19 -7.3016 2.00000
20 -7.2330 2.00000
21 -7.0589 2.00000
22 -6.8212 2.00000
23 -6.1259 2.00401
24 -6.1097 2.00558
25 -5.8176 1.99530
26 0.3590 0.00000
27 0.4921 0.00000
28 0.5640 0.00000
29 0.6697 0.00000
30 1.0501 0.00000
31 1.1943 0.00000
32 1.2722 0.00000
33 1.4505 0.00000
34 1.5589 0.00000
35 1.6330 0.00000
--------------------------------------------------------------------------------------------------------
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
13.667 -16.745 -0.048 -0.017 0.005 0.060 0.021 -0.007
-16.745 20.545 0.061 0.021 -0.007 -0.077 -0.027 0.009
-0.048 0.061 -10.237 0.012 -0.036 12.643 -0.016 0.048
-0.017 0.021 0.012 -10.233 0.061 -0.016 12.638 -0.082
0.005 -0.007 -0.036 0.061 -10.328 0.048 -0.082 12.766
0.060 -0.077 12.643 -0.016 0.048 -15.534 0.021 -0.064
0.021 -0.027 -0.016 12.638 -0.082 0.021 -15.526 0.110
-0.007 0.009 0.048 -0.082 12.766 -0.064 0.110 -15.698
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.171 0.055 -0.018 0.069 0.023 -0.008
0.573 0.140 0.156 0.054 -0.018 0.032 0.011 -0.004
0.171 0.156 2.277 -0.026 0.073 0.286 -0.017 0.049
0.055 0.054 -0.026 2.283 -0.113 -0.016 0.283 -0.083
-0.018 -0.018 0.073 -0.113 2.461 0.049 -0.083 0.412
0.069 0.032 0.286 -0.016 0.049 0.040 -0.005 0.014
0.023 0.011 -0.017 0.283 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.049 -0.083 0.412 0.014 -0.023 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 217.79497 1407.84287 -507.25058 -146.31206 -122.53615 -692.33750
Hartree 898.75359 1818.17417 370.07603 -97.54533 -76.03782 -447.22891
E(xc) -204.75562 -204.05687 -205.15398 -0.13712 -0.14795 -0.62636
Local -1694.15510 -3780.90018 -455.78309 239.87447 192.49880 1115.70803
n-local 15.01343 12.71218 15.45077 0.87728 0.03358 0.42419
augment 7.63234 7.09847 8.19736 0.06943 0.16906 0.74712
Kinetic 749.43639 730.34715 764.05821 2.83979 5.89828 23.56761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7469291 -1.2491517 -2.8722193 -0.3335437 -0.1221932 0.2541938
in kB -4.4010675 -2.0013626 -4.6018046 -0.5343961 -0.1957752 0.4072635
external PRESSURE = -3.6680782 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
-----------------------------------------------------------------------------------------------
-.497E+02 0.199E+03 0.472E+02 0.519E+02 -.218E+03 -.540E+02 -.239E+01 0.194E+02 0.686E+01 0.290E-04 -.299E-03 -.138E-03
-.145E+03 -.446E+02 0.969E+02 0.149E+03 0.458E+02 -.995E+02 -.328E+01 -.105E+01 0.258E+01 0.299E-04 -.615E-05 -.807E-04
0.999E+02 0.441E+02 -.156E+03 -.977E+02 -.459E+02 0.167E+03 -.234E+01 0.183E+01 -.107E+02 -.155E-03 -.603E-04 0.457E-04
0.114E+03 -.162E+03 0.469E+02 -.129E+03 0.175E+03 -.573E+02 0.151E+02 -.130E+02 0.104E+02 0.561E-04 0.226E-03 0.487E-04
0.109E+03 0.143E+03 -.377E+02 -.111E+03 -.146E+03 0.380E+02 0.247E+01 0.243E+01 -.353E+00 0.480E-03 -.267E-03 -.306E-03
-.175E+03 0.748E+02 0.490E+02 0.178E+03 -.756E+02 -.493E+02 -.282E+01 0.859E+00 0.279E+00 -.462E-03 -.308E-03 0.108E-03
0.113E+03 -.859E+02 -.134E+03 -.114E+03 0.875E+02 0.136E+03 0.129E+01 -.179E+01 -.266E+01 0.537E-05 0.260E-03 0.329E-04
-.729E+02 -.148E+03 0.925E+02 0.750E+02 0.150E+03 -.942E+02 -.199E+01 -.226E+01 0.164E+01 -.824E-04 0.323E-04 0.503E-06
0.817E+01 0.353E+02 -.395E+02 -.808E+01 -.373E+02 0.420E+02 -.525E-01 0.202E+01 -.249E+01 0.181E-04 -.228E-04 -.133E-04
0.429E+02 0.218E+02 0.257E+02 -.452E+02 -.225E+02 -.277E+02 0.230E+01 0.708E+00 0.207E+01 0.427E-04 -.995E-05 -.312E-06
-.288E+02 0.199E+02 0.439E+02 0.298E+02 -.210E+02 -.468E+02 -.107E+01 0.957E+00 0.287E+01 -.351E-04 -.189E-04 -.175E-05
-.461E+02 0.976E+01 -.268E+02 0.485E+02 -.992E+01 0.291E+02 -.224E+01 0.149E+00 -.226E+01 -.350E-04 -.109E-04 0.509E-05
0.506E+02 -.134E+02 -.132E+02 -.537E+02 0.139E+02 0.132E+02 0.316E+01 -.402E+00 -.146E+00 0.194E-04 0.326E-05 0.272E-04
-.694E+01 -.235E+02 -.499E+02 0.835E+01 0.247E+02 0.526E+02 -.133E+01 -.120E+01 -.263E+01 -.596E-05 0.229E-04 0.202E-04
-.224E+01 -.135E+02 0.216E+02 0.465E+01 0.157E+02 -.254E+02 -.247E+01 -.215E+01 0.379E+01 0.884E-05 -.771E-05 0.376E-04
0.115E+01 -.223E+02 0.507E+02 -.180E+01 0.232E+02 -.538E+02 0.546E+00 -.797E+00 0.307E+01 0.163E-05 0.158E-04 -.729E-05
-.375E+02 -.366E+02 -.998E+01 0.396E+02 0.387E+02 0.114E+02 -.217E+01 -.194E+01 -.130E+01 -.399E-04 0.819E-05 -.176E-04
0.208E+02 -.328E+01 -.148E+02 -.232E+02 0.115E+01 0.185E+02 0.249E+01 0.221E+01 -.378E+01 0.495E-04 0.208E-04 -.162E-04
-----------------------------------------------------------------------------------------------
-.517E+01 -.597E+01 -.720E+01 -.355E-13 0.271E-13 0.107E-13 0.516E+01 0.598E+01 0.720E+01 -.751E-04 -.421E-03 -.255E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82381 2.02114 5.02679 -0.204314 -0.180570 0.098700
5.61073 4.49739 4.40285 0.144224 0.116049 -0.099939
3.20009 3.62800 6.44622 -0.108178 0.025751 0.180720
3.53023 5.96767 5.17917 -0.001345 0.118392 -0.027449
3.39812 2.11714 5.85098 0.122433 -0.003479 -0.129118
6.08992 2.95133 4.56594 0.064566 0.015422 -0.030206
2.89059 5.23654 6.50434 -0.032023 -0.210795 0.099466
4.96333 5.99224 4.36555 0.035956 -0.115746 -0.046881
3.42307 1.17825 7.00160 0.032233 -0.023614 -0.014292
2.31175 1.79072 4.88830 -0.051662 0.010791 0.032033
6.58448 2.49609 3.24335 0.014790 -0.132380 -0.010395
7.13650 2.88199 5.61622 0.100533 -0.012289 0.027165
1.41720 5.43391 6.55452 0.021516 0.078838 -0.168322
3.51847 5.79482 7.72994 0.071628 -0.010083 0.035894
3.45718 8.89548 4.71440 -0.058996 0.062687 0.065021
4.70340 6.36546 2.95470 -0.107214 0.059334 -0.033741
5.95748 6.90695 4.98333 -0.102100 0.118264 0.121539
3.08452 8.57006 5.28237 0.057954 0.083428 -0.100196
-----------------------------------------------------------------------------------
total drift: -0.006425 0.009669 -0.000286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2516698284 eV
energy without entropy= -91.2664615778 energy(sigma->0) = -91.25660041
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.229 3.000 0.004 4.233
3 1.231 2.988 0.004 4.223
4 1.238 2.970 0.005 4.213
5 0.672 0.954 0.307 1.933
6 0.672 0.964 0.318 1.954
7 0.671 0.958 0.309 1.938
8 0.672 0.960 0.311 1.943
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 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.15 15.77 1.26 26.19
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 155.480
User time (sec): 154.664
System time (sec): 0.816
Elapsed time (sec): 155.638
Maximum memory used (kb): 885156.
Average memory used (kb): N/A
Minor page faults: 180097
Major page faults: 0
Voluntary context switches: 2962