./iterations/neb0_image08_iter69_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 2024.09.29 23:41:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.488- 6 1.64 5 1.64
2 0.556 0.459 0.402- 8 1.64 6 1.64
3 0.331 0.354 0.674- 5 1.64 7 1.65
4 0.367 0.587 0.544- 7 1.64 8 1.64
5 0.334 0.221 0.578- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.602 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.102 0.666- 5 1.48
10 0.218 0.225 0.486- 5 1.48
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.317 0.558- 6 1.49
13 0.152 0.538 0.665- 7 1.48
14 0.356 0.573 0.799- 7 1.49
15 0.333 0.838 0.415- 18 0.76
16 0.473 0.684 0.332- 8 1.48
17 0.606 0.670 0.539- 8 1.49
18 0.318 0.817 0.486- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471953320 0.217257140 0.488406420
0.556397590 0.458725690 0.401819440
0.330982690 0.354255450 0.674349310
0.366772070 0.586540410 0.543724250
0.334182600 0.221134920 0.578111500
0.601826240 0.306551490 0.443951690
0.298034670 0.515530770 0.675023100
0.503397860 0.604539740 0.454008110
0.331124920 0.101787430 0.665839600
0.218015300 0.224966740 0.485754550
0.662842930 0.243857620 0.324332350
0.696254940 0.317063840 0.558336150
0.151666810 0.537744640 0.664919760
0.355699640 0.573451040 0.799112660
0.333231810 0.837750550 0.415240330
0.473412470 0.683862040 0.332226660
0.606323340 0.670227850 0.539448700
0.317966910 0.817270630 0.486453410
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)
0.47195332 0.21725714 0.48840642
0.55639759 0.45872569 0.40181944
0.33098269 0.35425545 0.67434931
0.36677207 0.58654041 0.54372425
0.33418260 0.22113492 0.57811150
0.60182624 0.30655149 0.44395169
0.29803467 0.51553077 0.67502310
0.50339786 0.60453974 0.45400811
0.33112492 0.10178743 0.66583960
0.21801530 0.22496674 0.48575455
0.66284293 0.24385762 0.32433235
0.69625494 0.31706384 0.55833615
0.15166681 0.53774464 0.66491976
0.35569964 0.57345104 0.79911266
0.33323181 0.83775055 0.41524033
0.47341247 0.68386204 0.33222666
0.60632334 0.67022785 0.53944870
0.31796691 0.81727063 0.48645341
position of ions in cartesian coordinates (Angst):
4.71953320 2.17257140 4.88406420
5.56397590 4.58725690 4.01819440
3.30982690 3.54255450 6.74349310
3.66772070 5.86540410 5.43724250
3.34182600 2.21134920 5.78111500
6.01826240 3.06551490 4.43951690
2.98034670 5.15530770 6.75023100
5.03397860 6.04539740 4.54008110
3.31124920 1.01787430 6.65839600
2.18015300 2.24966740 4.85754550
6.62842930 2.43857620 3.24332350
6.96254940 3.17063840 5.58336150
1.51666810 5.37744640 6.64919760
3.55699640 5.73451040 7.99112660
3.33231810 8.37750550 4.15240330
4.73412470 6.83862040 3.32226660
6.06323340 6.70227850 5.39448700
3.17966910 8.17270630 4.86453410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4067 (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) : 0.3766791E+03 (-0.1428400E+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 = 1106.35585573
-Hartree energ DENC = -2896.37085974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26800815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00638139
eigenvalues EBANDS = -266.30509225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.67911126 eV
energy without entropy = 376.67272988 energy(sigma->0) = 376.67698414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3719293E+03 (-0.3573904E+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 = 1106.35585573
-Hartree energ DENC = -2896.37085974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26800815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00257222
eigenvalues EBANDS = -638.23055545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.74983890 eV
energy without entropy = 4.74726668 energy(sigma->0) = 4.74898149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1014391E+03 (-0.1011040E+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 = 1106.35585573
-Hartree energ DENC = -2896.37085974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26800815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01483124
eigenvalues EBANDS = -739.68193907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68928570 eV
energy without entropy = -96.70411694 energy(sigma->0) = -96.69422945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4444391E+01 (-0.4434078E+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 = 1106.35585573
-Hartree energ DENC = -2896.37085974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26800815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01965001
eigenvalues EBANDS = -744.13114894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13367680 eV
energy without entropy = -101.15332681 energy(sigma->0) = -101.14022680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8662954E-01 (-0.8659220E-01)
number of electron 49.9999915 magnetization
augmentation part 2.6985640 magnetization
Broyden mixing:
rms(total) = 0.22766E+01 rms(broyden)= 0.22757E+01
rms(prec ) = 0.27783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -2896.37085974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26800815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01925714
eigenvalues EBANDS = -744.21738561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22030634 eV
energy without entropy = -101.23956348 energy(sigma->0) = -101.22672539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8645282E+01 (-0.3081352E+01)
number of electron 49.9999925 magnetization
augmentation part 2.1319219 magnetization
Broyden mixing:
rms(total) = 0.11932E+01 rms(broyden)= 0.11928E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
1.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -2998.46750366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07141774
PAW double counting = 3168.33406813 -3106.72957953
entropy T*S EENTRO = 0.01816088
eigenvalues EBANDS = -638.79259478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57502429 eV
energy without entropy = -92.59318517 energy(sigma->0) = -92.58107792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8724768E+00 (-0.1692306E+00)
number of electron 49.9999925 magnetization
augmentation part 2.0447293 magnetization
Broyden mixing:
rms(total) = 0.48137E+00 rms(broyden)= 0.48131E+00
rms(prec ) = 0.58605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1133 1.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3025.38517216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25519958
PAW double counting = 4907.88210226 -4846.40967875
entropy T*S EENTRO = 0.01585171
eigenvalues EBANDS = -613.05185709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70254751 eV
energy without entropy = -91.71839922 energy(sigma->0) = -91.70783141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3810979E+00 (-0.5550275E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0643231 magnetization
Broyden mixing:
rms(total) = 0.16273E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.1921 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3041.25620666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55301240
PAW double counting = 5685.72313418 -5624.26234010
entropy T*S EENTRO = 0.01438860
eigenvalues EBANDS = -598.08444495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32144961 eV
energy without entropy = -91.33583821 energy(sigma->0) = -91.32624581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8452751E-01 (-0.1306721E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0663965 magnetization
Broyden mixing:
rms(total) = 0.42579E-01 rms(broyden)= 0.42556E-01
rms(prec ) = 0.87001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
2.4730 1.0964 1.0964 1.7285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3057.19704849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55197141
PAW double counting = 5993.41931537 -5932.01254328
entropy T*S EENTRO = 0.01428518
eigenvalues EBANDS = -583.00390921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23692209 eV
energy without entropy = -91.25120728 energy(sigma->0) = -91.24168382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9591426E-02 (-0.4859253E-02)
number of electron 49.9999927 magnetization
augmentation part 2.0554779 magnetization
Broyden mixing:
rms(total) = 0.31231E-01 rms(broyden)= 0.31219E-01
rms(prec ) = 0.54202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
2.5078 2.5078 0.9495 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3067.69521587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96081367
PAW double counting = 6008.24252142 -5946.85104263
entropy T*S EENTRO = 0.01460148
eigenvalues EBANDS = -572.89001565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22733067 eV
energy without entropy = -91.24193215 energy(sigma->0) = -91.23219783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4948155E-02 (-0.1547176E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0637127 magnetization
Broyden mixing:
rms(total) = 0.16737E-01 rms(broyden)= 0.16728E-01
rms(prec ) = 0.31323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
2.8249 1.9982 1.9982 0.9391 1.1463 1.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3068.73315777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84316998
PAW double counting = 5914.26627648 -5852.82347884
entropy T*S EENTRO = 0.01453347
eigenvalues EBANDS = -571.79062907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23227882 eV
energy without entropy = -91.24681229 energy(sigma->0) = -91.23712331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2736044E-02 (-0.3157092E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0643386 magnetization
Broyden mixing:
rms(total) = 0.13345E-01 rms(broyden)= 0.13344E-01
rms(prec ) = 0.21285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8127
3.7606 2.6065 1.9804 0.9650 1.0667 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3071.69643357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94401949
PAW double counting = 5937.86604162 -5876.42099408
entropy T*S EENTRO = 0.01447741
eigenvalues EBANDS = -568.93313265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23501487 eV
energy without entropy = -91.24949227 energy(sigma->0) = -91.23984067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4044823E-02 (-0.2786447E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0600445 magnetization
Broyden mixing:
rms(total) = 0.53153E-02 rms(broyden)= 0.53077E-02
rms(prec ) = 0.93778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
4.3217 2.4958 2.2552 1.2856 0.9722 1.0460 1.1369 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3073.58989131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97647971
PAW double counting = 5945.65974376 -5884.21992777
entropy T*S EENTRO = 0.01454298
eigenvalues EBANDS = -567.07101399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23905969 eV
energy without entropy = -91.25360267 energy(sigma->0) = -91.24390735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2850552E-02 (-0.4731949E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0603304 magnetization
Broyden mixing:
rms(total) = 0.34516E-02 rms(broyden)= 0.34506E-02
rms(prec ) = 0.57592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
5.7989 2.7431 2.4670 1.6812 0.9176 1.0762 1.0762 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.05331094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98066342
PAW double counting = 5950.08012577 -5888.63960660
entropy T*S EENTRO = 0.01457462
eigenvalues EBANDS = -566.61536343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24191024 eV
energy without entropy = -91.25648486 energy(sigma->0) = -91.24676845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2310520E-02 (-0.2226051E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0603015 magnetization
Broyden mixing:
rms(total) = 0.29480E-02 rms(broyden)= 0.29478E-02
rms(prec ) = 0.41022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
6.1932 2.7566 2.3355 1.9309 1.1493 1.1493 0.9371 0.9371 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.28630341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98133564
PAW double counting = 5949.97193060 -5888.53314021
entropy T*S EENTRO = 0.01457203
eigenvalues EBANDS = -566.38362232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24422076 eV
energy without entropy = -91.25879279 energy(sigma->0) = -91.24907810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8901163E-03 (-0.1684951E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0612809 magnetization
Broyden mixing:
rms(total) = 0.11915E-02 rms(broyden)= 0.11897E-02
rms(prec ) = 0.19873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0450
6.9421 3.2635 2.5468 2.0357 1.3662 0.9349 0.9349 1.1444 1.1444 1.0911
1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.09383764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96720849
PAW double counting = 5942.63943468 -5881.19789264
entropy T*S EENTRO = 0.01455019
eigenvalues EBANDS = -566.56558087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24511088 eV
energy without entropy = -91.25966106 energy(sigma->0) = -91.24996094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.5371205E-03 (-0.4245435E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0613295 magnetization
Broyden mixing:
rms(total) = 0.13402E-02 rms(broyden)= 0.13401E-02
rms(prec ) = 0.16955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0956
7.3081 3.7655 2.6120 2.2964 1.8424 1.1442 1.1442 1.1169 1.1169 0.9008
0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.08283292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96628004
PAW double counting = 5942.93319631 -5881.49187720
entropy T*S EENTRO = 0.01455786
eigenvalues EBANDS = -566.57597900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24564800 eV
energy without entropy = -91.26020585 energy(sigma->0) = -91.25050061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2080637E-03 (-0.2805620E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0610917 magnetization
Broyden mixing:
rms(total) = 0.56222E-03 rms(broyden)= 0.56194E-03
rms(prec ) = 0.70652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0905
7.5065 4.2826 2.6198 2.4931 1.8312 1.0728 1.0728 1.1488 1.1488 1.0752
1.0752 0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.07720135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96669164
PAW double counting = 5943.80725588 -5882.36630561
entropy T*S EENTRO = 0.01456630
eigenvalues EBANDS = -566.58186985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24585606 eV
energy without entropy = -91.26042236 energy(sigma->0) = -91.25071149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4852590E-04 (-0.6431887E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0609568 magnetization
Broyden mixing:
rms(total) = 0.20125E-03 rms(broyden)= 0.20100E-03
rms(prec ) = 0.29709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0661
7.6301 4.4245 2.6541 2.3775 1.6518 1.1760 1.1760 1.2038 1.2038 1.3312
1.2444 0.9557 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.07960100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96701917
PAW double counting = 5944.35050130 -5882.90970890
entropy T*S EENTRO = 0.01456098
eigenvalues EBANDS = -566.57968305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24590459 eV
energy without entropy = -91.26046557 energy(sigma->0) = -91.25075825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2896122E-04 (-0.4687058E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0609417 magnetization
Broyden mixing:
rms(total) = 0.26805E-03 rms(broyden)= 0.26789E-03
rms(prec ) = 0.34854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0914
7.9142 4.8230 2.8368 2.6885 1.9948 1.9480 0.9883 0.9883 1.1353 1.1353
1.0980 1.0980 0.9269 0.9269 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.08465738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96730038
PAW double counting = 5944.48707590 -5883.04633032
entropy T*S EENTRO = 0.01455614
eigenvalues EBANDS = -566.57488519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24593355 eV
energy without entropy = -91.26048969 energy(sigma->0) = -91.25078559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1198605E-04 (-0.1693078E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0609228 magnetization
Broyden mixing:
rms(total) = 0.24662E-03 rms(broyden)= 0.24661E-03
rms(prec ) = 0.30584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0198
7.9125 4.8797 2.8733 2.6529 1.9470 1.9470 1.0375 1.0375 1.1246 1.1246
1.1062 1.1062 0.9258 0.9258 0.8581 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.08564064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96745645
PAW double counting = 5944.67066455 -5883.22998519
entropy T*S EENTRO = 0.01455903
eigenvalues EBANDS = -566.57400667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24594553 eV
energy without entropy = -91.26050456 energy(sigma->0) = -91.25079854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1038199E-05 (-0.9134825E-07)
number of electron 49.9999926 magnetization
augmentation part 2.0609228 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.35585573
-Hartree energ DENC = -3074.08450923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96739567
PAW double counting = 5944.66371205 -5883.22302897
entropy T*S EENTRO = 0.01456213
eigenvalues EBANDS = -566.57508515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24594657 eV
energy without entropy = -91.26050870 energy(sigma->0) = -91.25080061
--------------------------------------------------------------------------------------------------------
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 -79.6984 2 -79.6718 3 -79.7395 4 -79.7011 5 -93.1311
6 -93.0996 7 -93.1751 8 -93.0973 9 -39.7053 10 -39.6692
11 -39.7061 12 -39.6455 13 -39.7486 14 -39.7500 15 -40.2988
16 -39.6496 17 -39.6502 18 -40.3228
E-fermi : -5.7365 XC(G=0): -2.5804 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3415 2.00000
2 -23.8059 2.00000
3 -23.7981 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.056 0.027 -0.003 -0.071 -0.034 0.004
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-0.021 0.027 0.012 -10.254 0.063 -0.016 12.667 -0.084
0.003 -0.003 -0.038 0.063 -10.345 0.051 -0.084 12.789
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.052 -0.085 0.411 0.015 -0.024 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 70.79187 1260.67332 -225.11146 -75.51657 -47.48557 -724.09434
Hartree 784.24756 1710.85415 578.97077 -57.30845 -36.52132 -470.67423
E(xc) -204.78874 -204.16658 -204.84466 -0.08863 -0.07097 -0.62383
Local -1435.90930 -3532.58032 -938.22377 132.03299 82.00559 1170.96018
n-local 15.41940 14.72067 15.21303 0.19621 0.39781 0.49286
augment 7.61292 6.97297 7.82563 0.01733 -0.00057 0.77931
Kinetic 752.96201 734.63488 755.64646 0.22875 1.59259 23.09390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1312198 -1.3578532 -2.9909599 -0.4383695 -0.0824321 -0.0661480
in kB -3.4145921 -2.1755216 -4.7920482 -0.7023456 -0.1320708 -0.1059808
external PRESSURE = -3.4607206 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.195E+03 0.653E+02 0.367E+02 -.213E+03 -.741E+02 -.120E+01 0.180E+02 0.883E+01 0.127E-03 -.648E-03 -.290E-03
-.118E+03 -.424E+02 0.170E+03 0.119E+03 0.433E+02 -.189E+03 -.143E+01 -.951E+00 0.190E+02 0.122E-03 0.200E-03 -.576E-03
0.674E+02 0.623E+02 -.193E+03 -.616E+02 -.676E+02 0.212E+03 -.581E+01 0.547E+01 -.185E+02 0.293E-04 -.131E-03 0.782E-03
0.978E+02 -.153E+03 0.125E+02 -.111E+03 0.163E+03 -.207E+02 0.132E+02 -.101E+02 0.823E+01 -.964E-04 0.319E-03 -.294E-04
0.117E+03 0.141E+03 -.162E+02 -.120E+03 -.143E+03 0.160E+02 0.288E+01 0.198E+01 0.962E-01 0.275E-03 0.327E-03 0.214E-03
-.172E+03 0.756E+02 0.402E+02 0.175E+03 -.762E+02 -.399E+02 -.311E+01 0.786E+00 -.377E+00 -.336E-03 -.948E-05 -.507E-04
0.110E+03 -.850E+02 -.138E+03 -.111E+03 0.866E+02 0.140E+03 0.172E+01 -.165E+01 -.207E+01 0.206E-03 -.428E-03 -.158E-04
-.807E+02 -.154E+03 0.566E+02 0.826E+02 0.157E+03 -.574E+02 -.195E+01 -.253E+01 0.701E+00 -.919E-04 -.179E-03 -.299E-04
0.108E+02 0.415E+02 -.296E+02 -.108E+02 -.441E+02 0.316E+02 0.683E-01 0.260E+01 -.191E+01 -.114E-04 -.578E-04 0.427E-04
0.464E+02 0.150E+02 0.267E+02 -.489E+02 -.149E+02 -.288E+02 0.249E+01 -.749E-01 0.199E+01 -.366E-04 -.818E-05 -.104E-04
-.315E+02 0.242E+02 0.393E+02 0.329E+02 -.256E+02 -.419E+02 -.133E+01 0.136E+01 0.262E+01 0.239E-04 -.393E-04 -.731E-04
-.459E+02 0.656E+01 -.295E+02 0.480E+02 -.639E+01 0.320E+02 -.201E+01 -.233E+00 -.243E+01 0.572E-04 0.178E-05 0.585E-04
0.517E+02 -.141E+02 -.104E+02 -.549E+02 0.146E+02 0.102E+02 0.316E+01 -.484E+00 0.230E+00 -.539E-04 -.970E-05 0.432E-04
-.611E+01 -.238E+02 -.489E+02 0.735E+01 0.250E+02 0.516E+02 -.125E+01 -.125E+01 -.267E+01 0.252E-04 0.185E-04 0.738E-04
0.707E+01 -.197E+02 0.302E+02 -.620E+01 0.211E+02 -.347E+02 -.982E+00 -.133E+01 0.470E+01 0.384E-04 0.253E-04 0.300E-04
0.148E+00 -.319E+02 0.434E+02 -.781E+00 0.336E+02 -.460E+02 0.642E+00 -.172E+01 0.265E+01 0.131E-04 0.537E-04 -.580E-04
-.401E+02 -.323E+02 -.198E+02 0.423E+02 0.337E+02 0.216E+02 -.216E+01 -.140E+01 -.180E+01 0.910E-05 0.396E-04 0.219E-04
0.174E+02 -.152E+02 -.129E+02 -.185E+02 0.141E+02 0.174E+02 0.104E+01 0.139E+01 -.469E+01 0.416E-04 0.235E-04 0.199E-04
-----------------------------------------------------------------------------------------------
-.399E+01 -.988E+01 -.145E+02 0.249E-13 -.586E-13 0.117E-12 0.400E+01 0.989E+01 0.145E+02 0.341E-03 -.502E-03 0.153E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71953 2.17257 4.88406 -0.124141 -0.111569 0.063909
5.56398 4.58726 4.01819 0.097117 -0.111217 -0.062616
3.30983 3.54255 6.74349 -0.026032 0.092357 0.161622
3.66772 5.86540 5.43724 -0.038986 -0.031979 0.024801
3.34183 2.21135 5.78111 0.025413 -0.073147 -0.043526
6.01826 3.06551 4.43952 0.081228 0.150343 -0.055774
2.98035 5.15531 6.75023 0.087287 -0.034749 -0.133933
5.03398 6.04540 4.54008 0.018636 0.081089 -0.047541
3.31125 1.01787 6.65840 0.024278 -0.049122 0.028710
2.18015 2.24967 4.85755 -0.067361 -0.021660 -0.071625
6.62843 2.43858 3.24332 0.013138 -0.060248 0.003877
6.96255 3.17064 5.58336 0.077162 -0.068670 0.045515
1.51667 5.37745 6.64920 -0.056257 0.000993 0.022676
3.55700 5.73451 7.99113 -0.006180 -0.029395 0.036398
3.33232 8.37751 4.15240 -0.109501 0.123581 0.209373
4.73412 6.83862 3.32227 0.008197 -0.061132 0.041913
6.06323 6.70228 5.39449 0.049840 -0.009370 -0.017850
3.17967 8.17271 4.86453 -0.053839 0.213893 -0.205932
-----------------------------------------------------------------------------------
total drift: 0.013866 0.007407 0.008417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2459465711 eV
energy without entropy= -91.2605086963 energy(sigma->0) = -91.25080061
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.217
2 1.236 2.977 0.005 4.219
3 1.237 2.972 0.005 4.214
4 1.236 2.976 0.005 4.217
5 0.673 0.960 0.306 1.940
6 0.673 0.962 0.309 1.945
7 0.674 0.958 0.305 1.937
8 0.674 0.960 0.308 1.942
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 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 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.383
User time (sec): 156.655
System time (sec): 0.728
Elapsed time (sec): 157.500
Maximum memory used (kb): 894676.
Average memory used (kb): N/A
Minor page faults: 98736
Major page faults: 0
Voluntary context switches: 2771