./iterations/neb0_image02_iter197_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 05:41:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.462 0.256 0.491- 6 1.64 5 1.64
2 0.529 0.488 0.369- 6 1.64 8 1.65
3 0.317 0.360 0.694- 5 1.64 7 1.65
4 0.266 0.613 0.602- 18 0.96 7 1.65
5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.346 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.249 0.506 0.728- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.554 0.650 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.340 0.111 0.656- 5 1.48
10 0.209 0.241 0.494- 5 1.49
11 0.645 0.267 0.319- 6 1.48
12 0.684 0.375 0.537- 6 1.49
13 0.103 0.490 0.743- 7 1.48
14 0.316 0.555 0.851- 7 1.49
15 0.428 0.716 0.316- 8 1.49
16 0.663 0.681 0.263- 8 1.49
17 0.592 0.703 0.496- 8 1.50
18 0.340 0.674 0.598- 4 0.96
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)
0.462442010 0.256193860 0.490984930
0.528978760 0.487759100 0.368883670
0.316816070 0.359969860 0.694398100
0.266068190 0.612564140 0.602272180
0.328032070 0.239685400 0.583394900
0.584706530 0.345904340 0.429504800
0.249103100 0.506415360 0.727579970
0.554484140 0.650303290 0.360450590
0.339684810 0.110606630 0.655884210
0.209201110 0.241318850 0.494137810
0.644745240 0.267384830 0.318753910
0.683824980 0.374929630 0.537267170
0.102576390 0.490262540 0.743203880
0.315824410 0.555236710 0.851341330
0.428359390 0.715634820 0.316427320
0.663494360 0.681055430 0.263103780
0.591563890 0.703373240 0.495583420
0.340180670 0.673919930 0.597886130
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)
0.46244201 0.25619386 0.49098493
0.52897876 0.48775910 0.36888367
0.31681607 0.35996986 0.69439810
0.26606819 0.61256414 0.60227218
0.32803207 0.23968540 0.58339490
0.58470653 0.34590434 0.42950480
0.24910310 0.50641536 0.72757997
0.55448414 0.65030329 0.36045059
0.33968481 0.11060663 0.65588421
0.20920111 0.24131885 0.49413781
0.64474524 0.26738483 0.31875391
0.68382498 0.37492963 0.53726717
0.10257639 0.49026254 0.74320388
0.31582441 0.55523671 0.85134133
0.42835939 0.71563482 0.31642732
0.66349436 0.68105543 0.26310378
0.59156389 0.70337324 0.49558342
0.34018067 0.67391993 0.59788613
position of ions in cartesian coordinates (Angst):
4.62442010 2.56193860 4.90984930
5.28978760 4.87759100 3.68883670
3.16816070 3.59969860 6.94398100
2.66068190 6.12564140 6.02272180
3.28032070 2.39685400 5.83394900
5.84706530 3.45904340 4.29504800
2.49103100 5.06415360 7.27579970
5.54484140 6.50303290 3.60450590
3.39684810 1.10606630 6.55884210
2.09201110 2.41318850 4.94137810
6.44745240 2.67384830 3.18753910
6.83824980 3.74929630 5.37267170
1.02576390 4.90262540 7.43203880
3.15824410 5.55236710 8.51341330
4.28359390 7.15634820 3.16427320
6.63494360 6.81055430 2.63103780
5.91563890 7.03373240 4.95583420
3.40180670 6.73919930 5.97886130
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3671322E+03 (-0.1429953E+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 = 857.29985449
-Hartree energ DENC = -2651.12706163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85915093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00411431
eigenvalues EBANDS = -271.62868691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.13218919 eV
energy without entropy = 367.12807488 energy(sigma->0) = 367.13081775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3649664E+03 (-0.3529446E+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 = 857.29985449
-Hartree energ DENC = -2651.12706163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85915093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00270964
eigenvalues EBANDS = -636.59366319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.16580824 eV
energy without entropy = 2.16309860 energy(sigma->0) = 2.16490502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9782398E+02 (-0.9749389E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2651.12706163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85915093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02008645
eigenvalues EBANDS = -734.43501996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65817172 eV
energy without entropy = -95.67825817 energy(sigma->0) = -95.66486721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4601594E+01 (-0.4590943E+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 = 857.29985449
-Hartree energ DENC = -2651.12706163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85915093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692880
eigenvalues EBANDS = -739.04345674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25976615 eV
energy without entropy = -100.28669495 energy(sigma->0) = -100.26874241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8986004E-01 (-0.8982205E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6743152 magnetization
Broyden mixing:
rms(total) = 0.22261E+01 rms(broyden)= 0.22251E+01
rms(prec ) = 0.27377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2651.12706163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85915093
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02655882
eigenvalues EBANDS = -739.13294680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34962619 eV
energy without entropy = -100.37618501 energy(sigma->0) = -100.35847913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8669218E+01 (-0.3098660E+01)
number of electron 49.9999997 magnetization
augmentation part 2.1119792 magnetization
Broyden mixing:
rms(total) = 0.11734E+01 rms(broyden)= 0.11730E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2754.41788216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64261812
PAW double counting = 3109.56172970 -3047.98267843
entropy T*S EENTRO = 0.02305088
eigenvalues EBANDS = -632.44225217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68040836 eV
energy without entropy = -91.70345924 energy(sigma->0) = -91.68809199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8224366E+00 (-0.1833929E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0235125 magnetization
Broyden mixing:
rms(total) = 0.48440E+00 rms(broyden)= 0.48433E+00
rms(prec ) = 0.59078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
1.1438 1.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2780.85179915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74920553
PAW double counting = 4748.31199172 -4686.84750723
entropy T*S EENTRO = 0.02180964
eigenvalues EBANDS = -607.17667796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85797178 eV
energy without entropy = -90.87978141 energy(sigma->0) = -90.86524165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3814241E+00 (-0.5519740E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0469809 magnetization
Broyden mixing:
rms(total) = 0.16971E+00 rms(broyden)= 0.16970E+00
rms(prec ) = 0.23061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.2027 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2795.67130835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97803676
PAW double counting = 5457.30582182 -5395.84270466
entropy T*S EENTRO = 0.02109173
eigenvalues EBANDS = -593.20249065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47654767 eV
energy without entropy = -90.49763940 energy(sigma->0) = -90.48357824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8639574E-01 (-0.1374199E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0505873 magnetization
Broyden mixing:
rms(total) = 0.42912E-01 rms(broyden)= 0.42889E-01
rms(prec ) = 0.85241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
2.3939 1.1073 1.1073 1.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2811.73513105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01822131
PAW double counting = 5771.34082863 -5709.93369250
entropy T*S EENTRO = 0.02070073
eigenvalues EBANDS = -578.03608475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39015193 eV
energy without entropy = -90.41085266 energy(sigma->0) = -90.39705217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5248949E-02 (-0.4980372E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0395328 magnetization
Broyden mixing:
rms(total) = 0.33052E-01 rms(broyden)= 0.33038E-01
rms(prec ) = 0.54914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.2621 2.2621 0.9217 1.1262 1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2820.65551571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39692748
PAW double counting = 5809.77128783 -5748.37962924
entropy T*S EENTRO = 0.02031102
eigenvalues EBANDS = -569.47329005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38490298 eV
energy without entropy = -90.40521400 energy(sigma->0) = -90.39167332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3598030E-02 (-0.7952540E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0425950 magnetization
Broyden mixing:
rms(total) = 0.12471E-01 rms(broyden)= 0.12469E-01
rms(prec ) = 0.31550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.6656 1.9953 1.0391 1.1469 1.2182 1.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2821.19273252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32232736
PAW double counting = 5753.38944521 -5691.96259935
entropy T*S EENTRO = 0.02027763
eigenvalues EBANDS = -568.90022503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38850101 eV
energy without entropy = -90.40877864 energy(sigma->0) = -90.39526022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3074209E-02 (-0.7017636E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0465113 magnetization
Broyden mixing:
rms(total) = 0.13595E-01 rms(broyden)= 0.13586E-01
rms(prec ) = 0.23955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.6290 2.6290 0.9663 1.1397 1.1397 1.0461 1.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2823.68675637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39888726
PAW double counting = 5754.77097235 -5693.33245584
entropy T*S EENTRO = 0.02003268
eigenvalues EBANDS = -566.49726099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39157522 eV
energy without entropy = -90.41160790 energy(sigma->0) = -90.39825278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2515466E-02 (-0.1889658E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0446234 magnetization
Broyden mixing:
rms(total) = 0.81744E-02 rms(broyden)= 0.81724E-02
rms(prec ) = 0.15293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
3.3269 2.5194 2.0409 0.9306 1.0850 1.0850 1.0649 1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2824.64844425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39262382
PAW double counting = 5737.89596758 -5676.45530063
entropy T*S EENTRO = 0.01999333
eigenvalues EBANDS = -565.53393622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39409068 eV
energy without entropy = -90.41408402 energy(sigma->0) = -90.40075513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3211603E-02 (-0.1432727E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0431879 magnetization
Broyden mixing:
rms(total) = 0.70337E-02 rms(broyden)= 0.70311E-02
rms(prec ) = 0.10361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
4.2825 2.4291 2.4291 1.1534 1.1534 1.0583 0.8869 0.9364 0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.18615372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43440331
PAW double counting = 5749.09245143 -5687.65211331
entropy T*S EENTRO = 0.01986181
eigenvalues EBANDS = -564.04075750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39730229 eV
energy without entropy = -90.41716410 energy(sigma->0) = -90.40392289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1823720E-02 (-0.3167294E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0423965 magnetization
Broyden mixing:
rms(total) = 0.53289E-02 rms(broyden)= 0.53282E-02
rms(prec ) = 0.76406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7728
5.1072 2.6642 2.3904 1.0580 1.0580 1.4064 1.0748 1.0748 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.66901383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44610339
PAW double counting = 5751.36576146 -5689.92735520
entropy T*S EENTRO = 0.01980856
eigenvalues EBANDS = -563.56943607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39912601 eV
energy without entropy = -90.41893456 energy(sigma->0) = -90.40572886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1515347E-02 (-0.1083941E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0447712 magnetization
Broyden mixing:
rms(total) = 0.41030E-02 rms(broyden)= 0.40974E-02
rms(prec ) = 0.56080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
5.8746 2.8037 2.5765 1.7633 1.0175 1.0175 1.1280 1.1280 0.9896 0.9896
0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.53345978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42671178
PAW double counting = 5744.12798614 -5682.68464771
entropy T*S EENTRO = 0.01982155
eigenvalues EBANDS = -563.69205903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40064135 eV
energy without entropy = -90.42046291 energy(sigma->0) = -90.40724854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6956323E-03 (-0.1537163E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0444556 magnetization
Broyden mixing:
rms(total) = 0.27634E-02 rms(broyden)= 0.27632E-02
rms(prec ) = 0.34658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
6.1788 2.9092 2.3228 2.1486 1.0353 1.0353 1.1685 1.1685 1.0074 1.0074
0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.62498410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42838464
PAW double counting = 5746.66752624 -5685.22572134
entropy T*S EENTRO = 0.01983285
eigenvalues EBANDS = -563.60138096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40133699 eV
energy without entropy = -90.42116984 energy(sigma->0) = -90.40794794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3140424E-03 (-0.8255723E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0443092 magnetization
Broyden mixing:
rms(total) = 0.11394E-02 rms(broyden)= 0.11386E-02
rms(prec ) = 0.15597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
7.0216 3.5372 2.5499 2.2692 1.5496 1.0543 1.0543 1.1624 1.1624 1.0295
1.0295 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.56591906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42424604
PAW double counting = 5747.34208219 -5685.89973536
entropy T*S EENTRO = 0.01980902
eigenvalues EBANDS = -563.65713955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40165103 eV
energy without entropy = -90.42146005 energy(sigma->0) = -90.40825404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1806576E-03 (-0.5078043E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0437938 magnetization
Broyden mixing:
rms(total) = 0.75105E-03 rms(broyden)= 0.74981E-03
rms(prec ) = 0.97291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9179
7.2844 3.9534 2.6128 2.2018 1.5555 1.0587 1.0587 1.1243 1.1243 1.1146
1.1146 0.9711 0.8804 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.62196554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42773386
PAW double counting = 5750.11825234 -5688.67684376
entropy T*S EENTRO = 0.01979908
eigenvalues EBANDS = -563.60381335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40183169 eV
energy without entropy = -90.42163077 energy(sigma->0) = -90.40843138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3016485E-04 (-0.4752751E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0438188 magnetization
Broyden mixing:
rms(total) = 0.60902E-03 rms(broyden)= 0.60895E-03
rms(prec ) = 0.77355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
7.4784 4.0039 2.4111 2.4111 2.0050 1.0706 1.0706 1.4792 1.1866 1.1866
1.1225 1.1225 0.9082 0.8392 0.8392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.60990690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42706053
PAW double counting = 5749.48361457 -5688.04208311
entropy T*S EENTRO = 0.01981203
eigenvalues EBANDS = -563.61536466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40186185 eV
energy without entropy = -90.42167388 energy(sigma->0) = -90.40846586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5535545E-04 (-0.1253762E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0438924 magnetization
Broyden mixing:
rms(total) = 0.33927E-03 rms(broyden)= 0.33902E-03
rms(prec ) = 0.43111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.6970 4.4116 2.7805 2.7805 2.1251 1.5573 1.0677 1.0677 1.0448 1.0448
1.1090 1.1090 0.9065 0.9065 0.8970 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.59122217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42647969
PAW double counting = 5748.14306813 -5686.70138503
entropy T*S EENTRO = 0.01982329
eigenvalues EBANDS = -563.63368680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40191721 eV
energy without entropy = -90.42174049 energy(sigma->0) = -90.40852497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6454432E-05 (-0.4127379E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0438924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.29985449
-Hartree energ DENC = -2826.58730934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42629330
PAW double counting = 5748.16824725 -5686.72646333
entropy T*S EENTRO = 0.01981230
eigenvalues EBANDS = -563.63750953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40192366 eV
energy without entropy = -90.42173596 energy(sigma->0) = -90.40852776
--------------------------------------------------------------------------------------------------------
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 -79.6974 2 -79.7038 3 -79.6238 4 -79.6566 5 -93.0847
6 -93.1027 7 -92.9632 8 -92.8444 9 -39.6577 10 -39.6315
11 -39.6191 12 -39.6283 13 -39.5643 14 -39.6342 15 -39.7919
16 -39.7922 17 -39.8507 18 -44.0859
E-fermi : -5.7928 XC(G=0): -2.6670 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2279 2.00000
2 -24.0288 2.00000
3 -23.6843 2.00000
4 -23.3510 2.00000
5 -14.0954 2.00000
6 -13.3859 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
13.683 -16.765 -0.036 -0.015 0.005 0.045 0.019 -0.007
-16.765 20.572 0.046 0.019 -0.007 -0.058 -0.024 0.009
-0.036 0.046 -10.251 0.024 -0.045 12.663 -0.033 0.060
-0.015 0.019 0.024 -10.262 0.068 -0.033 12.677 -0.091
0.005 -0.007 -0.045 0.068 -10.334 0.060 -0.091 12.774
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-0.007 0.009 0.060 -0.091 12.774 -0.081 0.123 -15.710
total augmentation occupancy for first ion, spin component: 1
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0.125 0.116 2.279 -0.048 0.091 0.284 -0.033 0.062
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-0.007 -0.003 0.062 -0.094 0.397 0.018 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -26.77857 905.07225 -20.99595 -1.71776 -154.24799 -601.14861
Hartree 725.94789 1338.11074 762.54244 -36.44475 -90.21554 -430.76256
E(xc) -204.27941 -203.56053 -204.43540 0.18969 -0.15729 -0.30851
Local -1279.01510 -2795.96559 -1334.65945 51.23078 237.27013 1018.78738
n-local 16.72203 16.69431 16.13124 0.18176 -0.38406 -0.29999
augment 7.25010 6.40992 8.10619 -0.79586 0.36456 0.48124
Kinetic 750.00868 723.07520 762.79165 -12.60493 7.41444 13.17211
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6113079 -2.6306524 -2.9862148 0.0389259 0.0442435 -0.0789555
in kB -4.1837783 -4.2147716 -4.7844456 0.0623662 0.0708859 -0.1265008
external PRESSURE = -4.3943318 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
-----------------------------------------------------------------------------------------------
-.422E+02 0.165E+03 0.508E+02 0.444E+02 -.180E+03 -.568E+02 -.221E+01 0.148E+02 0.607E+01 0.144E-03 -.188E-04 0.561E-03
-.137E+02 -.407E+02 0.127E+03 -.234E+01 0.364E+02 -.138E+03 0.161E+02 0.438E+01 0.105E+02 0.113E-02 0.466E-03 0.425E-03
0.169E+02 0.672E+02 -.161E+03 -.605E+01 -.717E+02 0.176E+03 -.109E+02 0.452E+01 -.156E+02 0.159E-03 -.634E-03 0.341E-03
0.105E+03 -.143E+03 0.522E+02 -.134E+03 0.138E+03 -.750E+02 0.289E+02 0.479E+01 0.228E+02 -.904E-03 0.655E-03 -.374E-03
0.975E+02 0.143E+03 -.236E+01 -.100E+03 -.146E+03 0.204E+01 0.280E+01 0.240E+01 0.312E+00 -.962E-03 -.129E-03 0.114E-02
-.157E+03 0.608E+02 0.315E+02 0.161E+03 -.616E+02 -.316E+02 -.385E+01 0.717E+00 0.109E+00 0.134E-02 -.303E-03 0.145E-03
0.868E+02 -.484E+02 -.141E+03 -.886E+02 0.501E+02 0.144E+03 0.178E+01 -.168E+01 -.242E+01 0.140E-04 0.336E-03 -.611E-03
-.473E+02 -.142E+03 0.468E+02 0.476E+02 0.145E+03 -.470E+02 -.286E+00 -.318E+01 0.184E+00 0.114E-03 0.113E-02 0.301E-04
0.471E+01 0.451E+02 -.229E+02 -.445E+01 -.479E+02 0.245E+02 -.250E+00 0.277E+01 -.156E+01 -.815E-04 -.972E-04 0.101E-03
0.442E+02 0.166E+02 0.267E+02 -.468E+02 -.165E+02 -.286E+02 0.253E+01 -.311E-01 0.192E+01 -.993E-04 -.512E-04 0.100E-03
-.300E+02 0.280E+02 0.355E+02 0.314E+02 -.297E+02 -.379E+02 -.129E+01 0.170E+01 0.240E+01 0.929E-04 -.942E-04 -.264E-04
-.442E+02 -.185E+00 -.271E+02 0.462E+02 0.772E+00 0.294E+02 -.208E+01 -.592E+00 -.226E+01 0.879E-04 -.285E-04 0.621E-04
0.489E+02 -.495E+00 -.181E+02 -.521E+02 0.123E+00 0.185E+02 0.318E+01 0.328E+00 -.331E+00 -.703E-04 0.128E-04 -.362E-05
-.939E+01 -.189E+02 -.452E+02 0.108E+02 0.200E+02 0.479E+02 -.141E+01 -.101E+01 -.264E+01 0.686E-05 0.618E-04 0.474E-04
0.239E+02 -.292E+02 0.222E+02 -.266E+02 0.305E+02 -.231E+02 0.268E+01 -.137E+01 0.943E+00 0.353E-04 0.959E-04 0.297E-04
-.304E+02 -.193E+02 0.281E+02 0.327E+02 0.200E+02 -.301E+02 -.226E+01 -.644E+00 0.203E+01 -.953E-05 0.971E-04 -.180E-04
-.210E+02 -.285E+02 -.250E+02 0.218E+02 0.296E+02 0.277E+02 -.791E+00 -.108E+01 -.272E+01 -.338E-04 0.822E-04 0.202E-04
-.587E+02 -.767E+02 0.150E+01 0.654E+02 0.824E+02 -.205E+01 -.644E+01 -.555E+01 0.597E+00 -.601E-03 -.355E-03 0.441E-04
-----------------------------------------------------------------------------------------------
-.262E+02 -.213E+02 -.203E+02 0.568E-13 0.142E-13 0.937E-13 0.262E+02 0.213E+02 0.203E+02 0.356E-03 0.123E-02 0.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62442 2.56194 4.90985 -0.005180 0.025371 -0.015672
5.28979 4.87759 3.68884 0.000501 0.031463 -0.024397
3.16816 3.59970 6.94398 0.021548 0.001241 0.001448
2.66068 6.12564 6.02272 -0.264017 -0.099599 -0.024348
3.28032 2.39685 5.83395 0.031624 -0.010774 -0.012378
5.84707 3.45904 4.29505 0.074111 -0.076657 0.017565
2.49103 5.06415 7.27580 -0.000792 0.001451 0.006963
5.54484 6.50303 3.60451 -0.006836 0.002632 -0.028845
3.39685 1.10607 6.55884 0.007771 -0.013458 0.033712
2.09201 2.41319 4.94138 -0.059183 0.006304 -0.039067
6.44745 2.67385 3.18754 0.014251 -0.014741 -0.010296
6.83825 3.74930 5.37267 -0.013615 -0.004473 0.002386
1.02576 4.90263 7.43204 -0.046866 -0.043357 0.027383
3.15824 5.55237 8.51341 0.001630 0.046480 -0.006933
4.28359 7.15635 3.16427 -0.043693 0.009348 -0.021030
6.63494 6.81055 2.63104 -0.005619 0.000652 0.047615
5.91564 7.03373 4.95583 0.008915 -0.002231 -0.004381
3.40181 6.73920 5.97886 0.285453 0.140347 0.050276
-----------------------------------------------------------------------------------
total drift: 0.016416 -0.007049 0.003105
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4019236604 eV
energy without entropy= -90.4217359606 energy(sigma->0) = -90.40852776
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.220
2 1.235 2.973 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.243 2.954 0.010 4.207
5 0.671 0.960 0.309 1.940
6 0.670 0.960 0.311 1.941
7 0.675 0.963 0.301 1.938
8 0.687 0.980 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.636
User time (sec): 159.856
System time (sec): 0.780
Elapsed time (sec): 160.757
Maximum memory used (kb): 894640.
Average memory used (kb): N/A
Minor page faults: 147539
Major page faults: 0
Voluntary context switches: 3079