iterations/neb0_image03_iter101_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 01:11:19
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 0.467 0.237 0.485- 5 1.64 6 1.64
2 0.526 0.480 0.386- 6 1.63 8 1.65
3 0.325 0.365 0.676- 7 1.64 5 1.64
4 0.319 0.613 0.588- 18 0.97 7 1.65
5 0.329 0.236 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.337 0.435- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.270 0.515 0.712- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.536 0.645 0.382- 17 1.49 16 1.49 15 1.49 2 1.65
9 0.330 0.113 0.657- 5 1.49
10 0.212 0.239 0.481- 5 1.49
11 0.653 0.271 0.319- 6 1.48
12 0.683 0.356 0.547- 6 1.49
13 0.121 0.515 0.723- 7 1.50
14 0.335 0.557 0.840- 7 1.49
15 0.401 0.705 0.359- 8 1.49
16 0.623 0.685 0.269- 8 1.49
17 0.593 0.697 0.509- 8 1.49
18 0.299 0.708 0.590- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466846480 0.236711470 0.484848560
0.526445010 0.480130250 0.385754250
0.325309490 0.364906500 0.675830280
0.318808000 0.612526920 0.588037630
0.329198600 0.235869650 0.574028810
0.587180510 0.336706390 0.434540170
0.270326230 0.514774090 0.712320750
0.535670220 0.645277480 0.382226220
0.329561970 0.112587290 0.657019910
0.212355490 0.239036070 0.481482270
0.652993150 0.271435790 0.318733710
0.683112600 0.356083470 0.547112700
0.121144620 0.514672410 0.723010970
0.334515280 0.556983390 0.840090020
0.401359410 0.705154930 0.358630320
0.623293980 0.684764990 0.268522730
0.593141190 0.697160240 0.509316940
0.298823890 0.707736620 0.589551750
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)
0.46684648 0.23671147 0.48484856
0.52644501 0.48013025 0.38575425
0.32530949 0.36490650 0.67583028
0.31880800 0.61252692 0.58803763
0.32919860 0.23586965 0.57402881
0.58718051 0.33670639 0.43454017
0.27032623 0.51477409 0.71232075
0.53567022 0.64527748 0.38222622
0.32956197 0.11258729 0.65701991
0.21235549 0.23903607 0.48148227
0.65299315 0.27143579 0.31873371
0.68311260 0.35608347 0.54711270
0.12114462 0.51467241 0.72301097
0.33451528 0.55698339 0.84009002
0.40135941 0.70515493 0.35863032
0.62329398 0.68476499 0.26852273
0.59314119 0.69716024 0.50931694
0.29882389 0.70773662 0.58955175
position of ions in cartesian coordinates (Angst):
4.66846480 2.36711470 4.84848560
5.26445010 4.80130250 3.85754250
3.25309490 3.64906500 6.75830280
3.18808000 6.12526920 5.88037630
3.29198600 2.35869650 5.74028810
5.87180510 3.36706390 4.34540170
2.70326230 5.14774090 7.12320750
5.35670220 6.45277480 3.82226220
3.29561970 1.12587290 6.57019910
2.12355490 2.39036070 4.81482270
6.52993150 2.71435790 3.18733710
6.83112600 3.56083470 5.47112700
1.21144620 5.14672410 7.23010970
3.34515280 5.56983390 8.40090020
4.01359410 7.05154930 3.58630320
6.23293980 6.84764990 2.68522730
5.93141190 6.97160240 5.09316940
2.98823890 7.07736620 5.89551750
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3670083E+03 (-0.1432000E+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 = 964.27022919
-Hartree energ DENC = -2758.19930671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96601219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00220180
eigenvalues EBANDS = -271.75122228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.00832858 eV
energy without entropy = 367.01053038 energy(sigma->0) = 367.00906251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639738E+03 (-0.3506337E+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 = 964.27022919
-Hartree energ DENC = -2758.19930671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96601219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144956
eigenvalues EBANDS = -635.72870780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.03449442 eV
energy without entropy = 3.03304486 energy(sigma->0) = 3.03401124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9865198E+02 (-0.9833359E+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 = 964.27022919
-Hartree energ DENC = -2758.19930671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96601219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02486218
eigenvalues EBANDS = -734.40410354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61748870 eV
energy without entropy = -95.64235087 energy(sigma->0) = -95.62577609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4547398E+01 (-0.4537505E+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 = 964.27022919
-Hartree energ DENC = -2758.19930671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96601219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02932607
eigenvalues EBANDS = -738.95596589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16488716 eV
energy without entropy = -100.19421323 energy(sigma->0) = -100.17466252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8884011E-01 (-0.8880341E-01)
number of electron 49.9999890 magnetization
augmentation part 2.6716894 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2758.19930671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96601219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02902134
eigenvalues EBANDS = -739.04450127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25372727 eV
energy without entropy = -100.28274861 energy(sigma->0) = -100.26340105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8585101E+01 (-0.3064183E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1122996 magnetization
Broyden mixing:
rms(total) = 0.11633E+01 rms(broyden)= 0.11629E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2861.34991344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66596040
PAW double counting = 3106.56162207 -3044.97640632
entropy T*S EENTRO = 0.02586687
eigenvalues EBANDS = -632.50113635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66862639 eV
energy without entropy = -91.69449326 energy(sigma->0) = -91.67724868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8470011E+00 (-0.1822624E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0255263 magnetization
Broyden mixing:
rms(total) = 0.48280E+00 rms(broyden)= 0.48273E+00
rms(prec ) = 0.59264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
1.1379 1.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2888.32868441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77612447
PAW double counting = 4732.09867366 -4670.63291731
entropy T*S EENTRO = 0.02598165
eigenvalues EBANDS = -606.66618369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82162525 eV
energy without entropy = -90.84760689 energy(sigma->0) = -90.83028580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4030044E+00 (-0.5687818E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0483259 magnetization
Broyden mixing:
rms(total) = 0.16735E+00 rms(broyden)= 0.16733E+00
rms(prec ) = 0.23381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.1774 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2903.91359612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03036603
PAW double counting = 5452.92795027 -5391.46822423
entropy T*S EENTRO = 0.02591725
eigenvalues EBANDS = -591.92641446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41862087 eV
energy without entropy = -90.44453812 energy(sigma->0) = -90.42725995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9446707E-01 (-0.1314841E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0524344 magnetization
Broyden mixing:
rms(total) = 0.46504E-01 rms(broyden)= 0.46474E-01
rms(prec ) = 0.94707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
2.2895 1.1561 1.1561 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2919.68848937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01997596
PAW double counting = 5752.16319820 -5690.75728981
entropy T*S EENTRO = 0.02487393
eigenvalues EBANDS = -576.99180309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32415380 eV
energy without entropy = -90.34902773 energy(sigma->0) = -90.33244511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8733588E-02 (-0.3619064E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0444821 magnetization
Broyden mixing:
rms(total) = 0.33539E-01 rms(broyden)= 0.33524E-01
rms(prec ) = 0.66161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
2.1832 1.7809 1.0836 1.0836 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2926.27472963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30528272
PAW double counting = 5782.79171658 -5721.39888164
entropy T*S EENTRO = 0.02547758
eigenvalues EBANDS = -570.66966619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31542021 eV
energy without entropy = -90.34089779 energy(sigma->0) = -90.32391274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2389494E-02 (-0.7990321E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0449980 magnetization
Broyden mixing:
rms(total) = 0.16809E-01 rms(broyden)= 0.16789E-01
rms(prec ) = 0.42547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.4520 2.4520 1.0776 1.0776 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2929.59938483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35996067
PAW double counting = 5750.39217471 -5688.97245094
entropy T*S EENTRO = 0.02607014
eigenvalues EBANDS = -567.42955984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31780970 eV
energy without entropy = -90.34387984 energy(sigma->0) = -90.32649975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1689805E-02 (-0.3032563E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0449801 magnetization
Broyden mixing:
rms(total) = 0.11181E-01 rms(broyden)= 0.11176E-01
rms(prec ) = 0.26011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
2.7257 2.6221 1.1773 1.1773 1.0181 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2932.96796337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45433026
PAW double counting = 5741.89711207 -5680.46519042
entropy T*S EENTRO = 0.02593094
eigenvalues EBANDS = -564.16909937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31949951 eV
energy without entropy = -90.34543045 energy(sigma->0) = -90.32814315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4357580E-02 (-0.2912116E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0461976 magnetization
Broyden mixing:
rms(total) = 0.84890E-02 rms(broyden)= 0.84837E-02
rms(prec ) = 0.16167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
3.4439 2.5340 2.2100 1.1277 1.1277 0.9307 0.8820 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2934.69586901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46268867
PAW double counting = 5726.41889237 -5664.97415733
entropy T*S EENTRO = 0.02590434
eigenvalues EBANDS = -562.46669651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32385709 eV
energy without entropy = -90.34976142 energy(sigma->0) = -90.33249187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4395626E-02 (-0.1107419E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0443396 magnetization
Broyden mixing:
rms(total) = 0.40482E-02 rms(broyden)= 0.40455E-02
rms(prec ) = 0.80426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
4.5756 2.5920 2.2676 1.1022 1.1022 1.0871 0.9304 0.9050 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.21984878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49784688
PAW double counting = 5731.06169533 -5669.61927115
entropy T*S EENTRO = 0.02589816
eigenvalues EBANDS = -560.97995354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32825271 eV
energy without entropy = -90.35415088 energy(sigma->0) = -90.33688544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2032193E-02 (-0.2407849E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0446498 magnetization
Broyden mixing:
rms(total) = 0.24096E-02 rms(broyden)= 0.24087E-02
rms(prec ) = 0.50367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7566
5.1871 2.6245 2.3584 1.2370 1.2370 1.0894 1.0894 0.9371 0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.38688534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48809705
PAW double counting = 5726.46114812 -5665.01687374
entropy T*S EENTRO = 0.02591639
eigenvalues EBANDS = -560.80706779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33028491 eV
energy without entropy = -90.35620130 energy(sigma->0) = -90.33892371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1893500E-02 (-0.1765748E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0450197 magnetization
Broyden mixing:
rms(total) = 0.14240E-02 rms(broyden)= 0.14234E-02
rms(prec ) = 0.28702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
6.0177 2.8225 2.2123 2.2123 0.9112 0.9112 1.1548 1.1548 1.0924 1.0924
0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.46876093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48286038
PAW double counting = 5726.37808807 -5664.93391654
entropy T*S EENTRO = 0.02591127
eigenvalues EBANDS = -560.72174105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33217841 eV
energy without entropy = -90.35808968 energy(sigma->0) = -90.34081550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1057153E-02 (-0.9238396E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0450235 magnetization
Broyden mixing:
rms(total) = 0.80875E-03 rms(broyden)= 0.80861E-03
rms(prec ) = 0.13772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0196
7.0814 3.6856 2.5711 2.3128 0.9071 0.9071 1.1196 1.1196 1.2550 1.2550
1.0985 0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.46652968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47768150
PAW double counting = 5726.40463344 -5664.96068477
entropy T*S EENTRO = 0.02592713
eigenvalues EBANDS = -560.71964357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33323556 eV
energy without entropy = -90.35916269 energy(sigma->0) = -90.34187794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3340176E-03 (-0.4471790E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0449198 magnetization
Broyden mixing:
rms(total) = 0.59507E-03 rms(broyden)= 0.59455E-03
rms(prec ) = 0.85241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
7.0860 3.7213 2.5204 2.2655 1.3961 1.1207 1.1207 1.1252 1.1252 0.9072
0.9072 0.9210 0.6481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.48167560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47815518
PAW double counting = 5727.99110625 -5666.54714081
entropy T*S EENTRO = 0.02591886
eigenvalues EBANDS = -560.70531384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33356958 eV
energy without entropy = -90.35948844 energy(sigma->0) = -90.34220920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5003390E-04 (-0.3408144E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0449391 magnetization
Broyden mixing:
rms(total) = 0.36453E-03 rms(broyden)= 0.36444E-03
rms(prec ) = 0.56970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0034
7.4793 4.1519 2.5777 2.2892 1.6446 1.6446 0.9068 0.9068 1.1181 1.1181
1.1509 1.1509 0.9902 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.47243329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47812871
PAW double counting = 5727.92792413 -5666.48390924
entropy T*S EENTRO = 0.02591378
eigenvalues EBANDS = -560.71462409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33361961 eV
energy without entropy = -90.35953339 energy(sigma->0) = -90.34225754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1022303E-03 (-0.2210297E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0449607 magnetization
Broyden mixing:
rms(total) = 0.58854E-03 rms(broyden)= 0.58818E-03
rms(prec ) = 0.77295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
7.6309 4.4278 2.5166 2.4847 2.2034 1.4033 1.0861 1.0861 0.9154 1.0241
1.0241 0.9066 0.9066 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.45971902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47795220
PAW double counting = 5727.62443298 -5666.18029162
entropy T*S EENTRO = 0.02591413
eigenvalues EBANDS = -560.72739089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33372184 eV
energy without entropy = -90.35963597 energy(sigma->0) = -90.34235988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1323071E-04 (-0.3195225E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0449467 magnetization
Broyden mixing:
rms(total) = 0.29202E-03 rms(broyden)= 0.29192E-03
rms(prec ) = 0.38158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
7.7153 4.6530 2.7229 2.4864 2.3151 1.1562 1.1562 1.2267 1.2267 1.1095
1.1095 0.9070 0.9070 1.0216 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.46278719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47813831
PAW double counting = 5727.75706129 -5666.31297096
entropy T*S EENTRO = 0.02591859
eigenvalues EBANDS = -560.72447549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33373507 eV
energy without entropy = -90.35965366 energy(sigma->0) = -90.34237460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7654164E-05 (-0.4620733E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0449467 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 964.27022919
-Hartree energ DENC = -2936.46776394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47841460
PAW double counting = 5727.82109596 -5666.37711723
entropy T*S EENTRO = 0.02591834
eigenvalues EBANDS = -560.71967085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33374273 eV
energy without entropy = -90.35966107 energy(sigma->0) = -90.34238217
--------------------------------------------------------------------------------------------------------
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 -79.6565 2 -79.5404 3 -79.7018 4 -79.6609 5 -93.1491
6 -93.0126 7 -93.0036 8 -92.5751 9 -39.7339 10 -39.6973
11 -39.5644 12 -39.5798 13 -39.4925 14 -39.4939 15 -39.5163
16 -39.4406 17 -39.5707 18 -44.0268
E-fermi : -5.7041 XC(G=0): -2.6396 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2648 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.673 -16.753 -0.047 -0.019 0.009 0.059 0.024 -0.011
-16.753 20.557 0.059 0.024 -0.012 -0.075 -0.030 0.015
-0.047 0.059 -10.250 0.017 -0.041 12.661 -0.023 0.055
-0.019 0.024 0.017 -10.248 0.063 -0.023 12.659 -0.084
0.009 -0.012 -0.041 0.063 -10.329 0.055 -0.084 12.767
0.059 -0.075 12.661 -0.023 0.055 -15.559 0.031 -0.074
0.024 -0.030 -0.023 12.659 -0.084 0.031 -15.556 0.113
-0.011 0.015 0.055 -0.084 12.767 -0.074 0.113 -15.701
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.163 0.065 -0.031 0.066 0.027 -0.013
0.573 0.140 0.151 0.061 -0.029 0.030 0.012 -0.006
0.163 0.151 2.283 -0.035 0.082 0.291 -0.024 0.056
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-0.031 -0.029 0.082 -0.125 2.441 0.056 -0.087 0.398
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0.027 0.012 -0.024 0.291 -0.087 -0.007 0.043 -0.024
-0.013 -0.006 0.056 -0.087 0.398 0.016 -0.024 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 -93.39605 1143.75765 -86.09345 -51.57212 -91.76757 -657.82164
Hartree 696.19632 1513.05684 727.20855 -35.96444 -56.13747 -471.90794
E(xc) -204.47387 -203.31058 -204.50281 -0.05313 -0.07924 -0.40598
Local -1196.55092 -3192.45877 -1237.49423 82.68980 145.11681 1116.17521
n-local 16.33195 16.31986 16.40160 -0.38041 -0.33192 0.22585
augment 8.12791 5.54924 8.16298 0.33009 0.14940 0.51043
Kinetic 763.45482 706.28489 766.31397 5.10298 2.85892 12.58182
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7767832 -3.2678187 -2.4703365 0.1527718 -0.1910779 -0.6422375
in kB -4.4488991 -5.2356250 -3.9579172 0.2447676 -0.3061407 -1.0289784
external PRESSURE = -4.5474804 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.191E+03 0.602E+02 0.494E+02 -.210E+03 -.679E+02 -.374E+01 0.190E+02 0.773E+01 0.603E-03 -.733E-03 -.151E-03
-.360E+02 -.403E+02 0.135E+03 0.220E+02 0.370E+02 -.144E+03 0.139E+02 0.346E+01 0.925E+01 -.363E-05 -.134E-04 -.198E-03
0.374E+02 0.683E+02 -.160E+03 -.269E+02 -.730E+02 0.173E+03 -.106E+02 0.460E+01 -.129E+02 0.335E-03 -.436E-03 0.153E-03
0.451E+02 -.134E+03 0.287E+02 -.279E+02 0.113E+03 -.533E+02 -.172E+02 0.205E+02 0.247E+02 0.638E-03 0.640E-04 -.676E-03
0.113E+03 0.141E+03 -.760E+01 -.115E+03 -.144E+03 0.714E+01 0.237E+01 0.236E+01 0.515E+00 -.389E-03 -.159E-03 0.382E-03
-.167E+03 0.608E+02 0.348E+02 0.171E+03 -.613E+02 -.351E+02 -.369E+01 0.400E+00 0.193E+00 0.559E-03 0.474E-03 -.357E-03
0.101E+03 -.574E+02 -.148E+03 -.103E+03 0.594E+02 0.150E+03 0.168E+01 -.191E+01 -.229E+01 0.266E-03 0.691E-04 -.390E-03
-.467E+02 -.144E+03 0.546E+02 0.476E+02 0.148E+03 -.552E+02 -.101E+01 -.427E+01 0.518E+00 0.119E-04 -.192E-03 0.401E-04
0.911E+01 0.432E+02 -.263E+02 -.910E+01 -.458E+02 0.281E+02 -.190E-01 0.262E+01 -.179E+01 -.193E-04 -.119E-03 0.124E-04
0.451E+02 0.155E+02 0.271E+02 -.475E+02 -.154E+02 -.291E+02 0.246E+01 -.659E-01 0.197E+01 -.931E-04 -.604E-04 -.247E-04
-.324E+02 0.243E+02 0.374E+02 0.339E+02 -.258E+02 -.400E+02 -.142E+01 0.140E+01 0.251E+01 0.744E-04 -.842E-04 -.318E-06
-.454E+02 0.238E+01 -.283E+02 0.474E+02 -.194E+01 0.307E+02 -.201E+01 -.389E+00 -.237E+01 0.668E-04 -.447E-04 -.300E-04
0.494E+02 -.584E+01 -.164E+02 -.525E+02 0.581E+01 0.167E+02 0.311E+01 0.168E-03 -.216E+00 -.134E-03 -.297E-04 0.107E-04
-.842E+01 -.174E+02 -.474E+02 0.975E+01 0.182E+02 0.501E+02 -.138E+01 -.887E+00 -.270E+01 0.689E-04 0.465E-04 0.959E-04
0.254E+02 -.306E+02 0.243E+02 -.282E+02 0.318E+02 -.248E+02 0.282E+01 -.123E+01 0.488E+00 0.861E-04 0.571E-04 0.531E-04
-.262E+02 -.219E+02 0.331E+02 0.281E+02 0.227E+02 -.356E+02 -.181E+01 -.830E+00 0.238E+01 0.527E-05 0.868E-04 0.122E-04
-.283E+02 -.292E+02 -.236E+02 0.296E+02 0.303E+02 0.263E+02 -.118E+01 -.108E+01 -.267E+01 -.594E-04 0.472E-04 -.636E-04
0.271E+02 -.102E+03 -.260E+01 -.287E+02 0.110E+03 0.254E+01 0.156E+01 -.806E+01 0.108E+00 0.148E-03 -.300E-03 -.410E-04
-----------------------------------------------------------------------------------------------
0.162E+02 -.356E+02 -.253E+02 -.320E-13 0.995E-13 0.266E-14 -.161E+02 0.356E+02 0.254E+02 0.216E-02 -.133E-02 -.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66846 2.36711 4.84849 -0.025871 -0.005067 -0.007539
5.26445 4.80130 3.85754 -0.012476 0.199719 -0.040577
3.25309 3.64907 6.75830 -0.051683 -0.106533 -0.036932
3.18808 6.12527 5.88038 -0.020189 0.193345 -0.033363
3.29199 2.35870 5.74029 0.000046 0.109807 0.055475
5.87181 3.36706 4.34540 0.083477 -0.037877 -0.038222
2.70326 5.14774 7.12321 -0.076156 0.057802 0.147551
5.35670 6.45277 3.82226 -0.114621 -0.117698 -0.031966
3.29562 1.12587 6.57020 -0.001495 -0.027091 0.001540
2.12355 2.39036 4.81482 -0.011508 0.014810 0.024980
6.52993 2.71436 3.18734 0.014572 -0.066410 -0.035692
6.83113 3.56083 5.47113 -0.004150 0.055499 0.010321
1.21145 5.14672 7.23011 0.076648 -0.035252 0.016449
3.34515 5.56983 8.40090 -0.056379 -0.052469 -0.003761
4.01359 7.05155 3.58630 0.038939 -0.036966 -0.062666
6.23294 6.84765 2.68523 0.116515 0.006587 -0.051489
5.93141 6.97160 5.09317 0.057340 0.040215 0.043265
2.98824 7.07737 5.89552 -0.013010 -0.192419 0.042627
-----------------------------------------------------------------------------------
total drift: 0.019206 -0.021155 0.022409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3337427264 eV
energy without entropy= -90.3596610673 energy(sigma->0) = -90.34238217
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.233 2.976 0.005 4.214
3 1.234 2.979 0.005 4.217
4 1.243 2.953 0.010 4.206
5 0.671 0.957 0.307 1.935
6 0.671 0.962 0.312 1.944
7 0.673 0.961 0.302 1.936
8 0.686 0.973 0.202 1.862
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.697
User time (sec): 155.925
System time (sec): 0.772
Elapsed time (sec): 156.726
Maximum memory used (kb): 884684.
Average memory used (kb): N/A
Minor page faults: 175859
Major page faults: 0
Voluntary context switches: 2464