iterations/neb0_image01_iter289_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 09:59:36
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 0.460 0.260 0.481- 5 1.63 6 1.64
2 0.550 0.480 0.353- 6 1.64 8 1.65
3 0.323 0.366 0.688- 5 1.64 7 1.65
4 0.277 0.626 0.614- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.49 10 1.49 1 1.63 3 1.64
6 0.593 0.340 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.510 0.730- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.49
10 0.207 0.255 0.487- 5 1.49
11 0.660 0.253 0.328- 6 1.48
12 0.682 0.372 0.542- 6 1.49
13 0.108 0.492 0.741- 7 1.48
14 0.318 0.552 0.857- 7 1.49
15 0.411 0.687 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.678 0.619- 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)
0.460468790 0.259738940 0.480946820
0.550433350 0.479702920 0.352616240
0.322797950 0.365771300 0.687934620
0.277382100 0.626189950 0.614472950
0.327316170 0.246584120 0.574881970
0.592909810 0.339999640 0.427257730
0.254573680 0.509925000 0.729546630
0.540899910 0.643919520 0.358962460
0.334709400 0.115909260 0.645170650
0.207200370 0.255261980 0.487385560
0.659798930 0.253121960 0.327587950
0.682100670 0.371676710 0.542372040
0.107660700 0.492473230 0.741051450
0.318358900 0.551990810 0.857307270
0.410791890 0.687094940 0.301846830
0.653527600 0.704100800 0.281850760
0.550252340 0.690657380 0.501286630
0.358903340 0.678399110 0.618579330
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)
0.46046879 0.25973894 0.48094682
0.55043335 0.47970292 0.35261624
0.32279795 0.36577130 0.68793462
0.27738210 0.62618995 0.61447295
0.32731617 0.24658412 0.57488197
0.59290981 0.33999964 0.42725773
0.25457368 0.50992500 0.72954663
0.54089991 0.64391952 0.35896246
0.33470940 0.11590926 0.64517065
0.20720037 0.25526198 0.48738556
0.65979893 0.25312196 0.32758795
0.68210067 0.37167671 0.54237204
0.10766070 0.49247323 0.74105145
0.31835890 0.55199081 0.85730727
0.41079189 0.68709494 0.30184683
0.65352760 0.70410080 0.28185076
0.55025234 0.69065738 0.50128663
0.35890334 0.67839911 0.61857933
position of ions in cartesian coordinates (Angst):
4.60468790 2.59738940 4.80946820
5.50433350 4.79702920 3.52616240
3.22797950 3.65771300 6.87934620
2.77382100 6.26189950 6.14472950
3.27316170 2.46584120 5.74881970
5.92909810 3.39999640 4.27257730
2.54573680 5.09925000 7.29546630
5.40899910 6.43919520 3.58962460
3.34709400 1.15909260 6.45170650
2.07200370 2.55261980 4.87385560
6.59798930 2.53121960 3.27587950
6.82100670 3.71676710 5.42372040
1.07660700 4.92473230 7.41051450
3.18358900 5.51990810 8.57307270
4.10791890 6.87094940 3.01846830
6.53527600 7.04100800 2.81850760
5.50252340 6.90657380 5.01286630
3.58903340 6.78399110 6.18579330
--------------------------------------------------------------------------------------------------------
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 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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 1356
Maximum index for augmentation-charges 4065 (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) : 0.3633409E+03 (-0.1433243E+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 = 850.58704661
-Hartree energ DENC = -2644.62421440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87769455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01010674
eigenvalues EBANDS = -275.23451603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.34093547 eV
energy without entropy = 363.33082873 energy(sigma->0) = 363.33756656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3602267E+03 (-0.3479309E+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 = 850.58704661
-Hartree energ DENC = -2644.62421440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87769455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145598
eigenvalues EBANDS = -635.45256130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.11423944 eV
energy without entropy = 3.11278346 energy(sigma->0) = 3.11375411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9869381E+02 (-0.9835391E+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 = 850.58704661
-Hartree energ DENC = -2644.62421440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87769455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02122331
eigenvalues EBANDS = -734.16613978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57957172 eV
energy without entropy = -95.60079502 energy(sigma->0) = -95.58664615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4666718E+01 (-0.4654051E+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 = 850.58704661
-Hartree energ DENC = -2644.62421440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87769455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03134364
eigenvalues EBANDS = -738.84297842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24629002 eV
energy without entropy = -100.27763366 energy(sigma->0) = -100.25673790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8913331E-01 (-0.8909150E-01)
number of electron 50.0000143 magnetization
augmentation part 2.6715517 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2644.62421440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87769455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03089726
eigenvalues EBANDS = -738.93166535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33542333 eV
energy without entropy = -100.36632060 energy(sigma->0) = -100.34572242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8628797E+01 (-0.3092341E+01)
number of electron 50.0000124 magnetization
augmentation part 2.1094793 magnetization
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11710E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2747.71687769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64640156
PAW double counting = 3108.66823188 -3047.08341403
entropy T*S EENTRO = 0.01904785
eigenvalues EBANDS = -632.46221351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70662612 eV
energy without entropy = -91.72567398 energy(sigma->0) = -91.71297541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8137025E+00 (-0.1851230E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0220167 magnetization
Broyden mixing:
rms(total) = 0.48375E+00 rms(broyden)= 0.48368E+00
rms(prec ) = 0.58977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1414 1.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2774.04657578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74339535
PAW double counting = 4742.41891536 -4680.94662611
entropy T*S EENTRO = 0.01841584
eigenvalues EBANDS = -607.30264606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89292358 eV
energy without entropy = -90.91133942 energy(sigma->0) = -90.89906220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3795885E+00 (-0.5532981E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0453811 magnetization
Broyden mixing:
rms(total) = 0.16892E+00 rms(broyden)= 0.16891E+00
rms(prec ) = 0.22932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.2086 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2788.94971077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97660777
PAW double counting = 5454.04086603 -5392.57018912
entropy T*S EENTRO = 0.01813789
eigenvalues EBANDS = -593.25124464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51333504 eV
energy without entropy = -90.53147292 energy(sigma->0) = -90.51938100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8624368E-01 (-0.1364957E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0487226 magnetization
Broyden mixing:
rms(total) = 0.42801E-01 rms(broyden)= 0.42779E-01
rms(prec ) = 0.85037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.3745 1.1089 1.1089 1.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2805.02467965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01554025
PAW double counting = 5768.41669405 -5707.00206411
entropy T*S EENTRO = 0.01784902
eigenvalues EBANDS = -578.07262872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42709136 eV
energy without entropy = -90.44494038 energy(sigma->0) = -90.43304103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5345817E-02 (-0.4648373E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0376286 magnetization
Broyden mixing:
rms(total) = 0.31945E-01 rms(broyden)= 0.31932E-01
rms(prec ) = 0.54203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
2.2779 2.2779 0.9109 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2813.78077603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38431361
PAW double counting = 5804.78168601 -5743.38077649
entropy T*S EENTRO = 0.01772440
eigenvalues EBANDS = -569.66611485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42174554 eV
energy without entropy = -90.43946994 energy(sigma->0) = -90.42765367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3703107E-02 (-0.6746670E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0398289 magnetization
Broyden mixing:
rms(total) = 0.14114E-01 rms(broyden)= 0.14113E-01
rms(prec ) = 0.32727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
2.6784 1.9443 1.0388 1.1570 1.2359 1.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2814.72215426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33370788
PAW double counting = 5752.68728832 -5691.25343666
entropy T*S EENTRO = 0.01745574
eigenvalues EBANDS = -568.71050746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42544864 eV
energy without entropy = -90.44290438 energy(sigma->0) = -90.43126722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3533275E-02 (-0.7588942E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0446291 magnetization
Broyden mixing:
rms(total) = 0.13504E-01 rms(broyden)= 0.13493E-01
rms(prec ) = 0.23653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.6165 2.6165 0.9531 1.1271 1.1271 1.0893 1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2817.12009769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40232999
PAW double counting = 5749.91077053 -5688.46289726
entropy T*S EENTRO = 0.01713821
eigenvalues EBANDS = -566.39842350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42898192 eV
energy without entropy = -90.44612013 energy(sigma->0) = -90.43469466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2609326E-02 (-0.1820997E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0429391 magnetization
Broyden mixing:
rms(total) = 0.76520E-02 rms(broyden)= 0.76505E-02
rms(prec ) = 0.14767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
3.3222 2.5616 2.0534 0.9312 1.0887 1.0887 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2818.03696386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39162312
PAW double counting = 5731.54539223 -5670.09589538
entropy T*S EENTRO = 0.01722174
eigenvalues EBANDS = -565.47516691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43159125 eV
energy without entropy = -90.44881299 energy(sigma->0) = -90.43733183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3118623E-02 (-0.1314769E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0417186 magnetization
Broyden mixing:
rms(total) = 0.60419E-02 rms(broyden)= 0.60392E-02
rms(prec ) = 0.94114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
4.4225 2.4428 2.3759 1.1358 1.1358 1.0495 0.9017 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.46859471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42626140
PAW double counting = 5741.05583576 -5679.60676327
entropy T*S EENTRO = 0.01715502
eigenvalues EBANDS = -564.08080188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43470987 eV
energy without entropy = -90.45186489 energy(sigma->0) = -90.44042821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2018104E-02 (-0.3536555E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0407177 magnetization
Broyden mixing:
rms(total) = 0.45949E-02 rms(broyden)= 0.45939E-02
rms(prec ) = 0.68098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7958
5.2648 2.6702 2.3598 1.5207 1.0701 1.0701 1.0758 1.0758 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.98267384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44050464
PAW double counting = 5746.11320909 -5684.66719297
entropy T*S EENTRO = 0.01707163
eigenvalues EBANDS = -563.57984434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43672797 eV
energy without entropy = -90.45379961 energy(sigma->0) = -90.44241852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1620993E-02 (-0.9274622E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0428185 magnetization
Broyden mixing:
rms(total) = 0.39432E-02 rms(broyden)= 0.39388E-02
rms(prec ) = 0.53496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
6.0568 3.0344 2.5919 1.8355 1.0208 1.0208 1.1431 1.1431 1.1135 0.9352
0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.89031096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42360015
PAW double counting = 5740.35530539 -5678.90457489
entropy T*S EENTRO = 0.01701023
eigenvalues EBANDS = -563.66157669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43834897 eV
energy without entropy = -90.45535919 energy(sigma->0) = -90.44401904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.6939377E-03 (-0.1561838E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0426677 magnetization
Broyden mixing:
rms(total) = 0.24767E-02 rms(broyden)= 0.24764E-02
rms(prec ) = 0.31230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
6.4599 3.0638 2.5174 2.0969 1.0269 1.0269 1.1471 1.1471 1.0356 0.8898
0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.96095312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42429055
PAW double counting = 5742.84002469 -5681.38982295
entropy T*S EENTRO = 0.01705096
eigenvalues EBANDS = -563.59183085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43904290 eV
energy without entropy = -90.45609387 energy(sigma->0) = -90.44472656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2244568E-03 (-0.8386725E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0424163 magnetization
Broyden mixing:
rms(total) = 0.95592E-03 rms(broyden)= 0.95462E-03
rms(prec ) = 0.13093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
6.9030 3.3882 2.4572 2.4572 1.5752 1.0464 1.0464 1.1626 1.1626 1.0382
1.0382 0.8806 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.92317449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42200945
PAW double counting = 5743.05710296 -5681.60669728
entropy T*S EENTRO = 0.01705483
eigenvalues EBANDS = -563.62776064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43926736 eV
energy without entropy = -90.45632219 energy(sigma->0) = -90.44495230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.1784995E-03 (-0.3647591E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0420325 magnetization
Broyden mixing:
rms(total) = 0.57156E-03 rms(broyden)= 0.57073E-03
rms(prec ) = 0.76242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9338
7.2807 4.0527 2.6654 2.2235 1.7367 1.0290 1.0290 1.1045 1.1045 1.0927
1.0927 0.9676 0.8467 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.94107724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42337432
PAW double counting = 5744.68660434 -5683.23676053
entropy T*S EENTRO = 0.01705223
eigenvalues EBANDS = -563.61083679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43944586 eV
energy without entropy = -90.45649809 energy(sigma->0) = -90.44512994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3131100E-04 (-0.3969270E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0419867 magnetization
Broyden mixing:
rms(total) = 0.68159E-03 rms(broyden)= 0.68151E-03
rms(prec ) = 0.84780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
7.5031 4.0984 2.5486 2.1530 2.1530 1.0611 1.0611 1.2400 1.2400 1.2442
1.2442 1.0939 0.8862 0.8862 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.94481100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42376199
PAW double counting = 5744.83805843 -5683.38831266
entropy T*S EENTRO = 0.01705602
eigenvalues EBANDS = -563.60742776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43947717 eV
energy without entropy = -90.45653319 energy(sigma->0) = -90.44516251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4573089E-04 (-0.8398120E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0420214 magnetization
Broyden mixing:
rms(total) = 0.46862E-03 rms(broyden)= 0.46850E-03
rms(prec ) = 0.59947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9730
7.6727 4.6168 2.7713 2.7713 2.0926 1.5573 1.0389 1.0389 1.1031 1.1031
1.1116 1.1116 0.9156 0.9156 0.8835 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.93229097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42341222
PAW double counting = 5743.63228121 -5682.18258124
entropy T*S EENTRO = 0.01705498
eigenvalues EBANDS = -563.61959691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43952290 eV
energy without entropy = -90.45657788 energy(sigma->0) = -90.44520790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8366262E-05 (-0.4931895E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0420214 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.58704661
-Hartree energ DENC = -2819.92259549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42286309
PAW double counting = 5743.40600861 -5681.95616754
entropy T*S EENTRO = 0.01704791
eigenvalues EBANDS = -563.62888566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43953127 eV
energy without entropy = -90.45657917 energy(sigma->0) = -90.44521390
--------------------------------------------------------------------------------------------------------
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 -79.6901 2 -79.6948 3 -79.6411 4 -79.6501 5 -93.0879
6 -93.1024 7 -92.9745 8 -92.8447 9 -39.6463 10 -39.6238
11 -39.6465 12 -39.6314 13 -39.6355 14 -39.6283 15 -39.7667
16 -39.7627 17 -39.8924 18 -43.9702
E-fermi : -5.8162 XC(G=0): -2.6554 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2256 2.00000
2 -24.0250 2.00000
3 -23.6750 2.00000
4 -23.3457 2.00000
5 -14.1048 2.00000
6 -13.3586 2.00000
7 -12.6453 2.00000
8 -11.5847 2.00000
9 -10.5758 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.570 0.042 0.026 -0.001 -0.052 -0.032 0.001
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0.001 -0.001 -0.042 0.068 -10.340 0.056 -0.090 12.782
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -35.78803 875.93861 10.43441 -12.67805 -101.08157 -594.36435
Hartree 704.96386 1323.38822 791.57971 -34.55707 -58.70873 -428.56768
E(xc) -204.21573 -203.61953 -204.40906 0.14282 -0.08743 -0.30296
Local -1245.97061 -2755.49517 -1394.91770 57.70729 155.78208 1011.44188
n-local 17.10665 16.87579 15.68829 0.35851 -0.40276 -0.23539
augment 7.02002 6.55677 8.14135 -0.70075 0.22017 0.38292
Kinetic 746.57601 725.98110 763.15940 -10.23880 4.11172 11.52101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7747695 -2.8411480 -2.7905480 0.0339522 -0.1665297 -0.1245730
in kB -4.4456728 -4.5520230 -4.4709528 0.0543974 -0.2668101 -0.1995880
external PRESSURE = -4.4895495 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.160E+03 0.591E+02 0.276E+02 -.173E+03 -.674E+02 -.263E+00 0.134E+02 0.817E+01 -.225E-03 -.893E-03 0.185E-03
-.472E+02 -.344E+02 0.142E+03 0.407E+02 0.291E+02 -.158E+03 0.651E+01 0.531E+01 0.163E+02 0.657E-03 0.249E-03 -.573E-03
0.124E+02 0.663E+02 -.152E+03 -.195E+00 -.707E+02 0.167E+03 -.122E+02 0.445E+01 -.142E+02 -.468E-03 -.246E-03 -.481E-04
0.985E+02 -.153E+03 0.437E+02 -.128E+03 0.154E+03 -.678E+02 0.296E+02 -.154E+01 0.240E+02 -.110E-02 0.760E-03 -.119E-03
0.104E+03 0.138E+03 -.449E+00 -.107E+03 -.141E+03 0.499E-01 0.263E+01 0.233E+01 0.432E+00 -.431E-03 -.927E-03 -.198E-03
-.156E+03 0.660E+02 0.177E+02 0.160E+03 -.670E+02 -.172E+02 -.386E+01 0.931E+00 -.482E+00 0.470E-03 -.226E-03 0.180E-04
0.904E+02 -.393E+02 -.139E+03 -.920E+02 0.411E+02 0.141E+03 0.159E+01 -.181E+01 -.237E+01 -.494E-03 0.147E-02 -.341E-03
-.254E+02 -.144E+03 0.415E+02 0.251E+02 0.148E+03 -.417E+02 0.364E+00 -.321E+01 0.210E+00 0.188E-05 0.459E-03 -.946E-04
0.652E+01 0.451E+02 -.219E+02 -.637E+01 -.479E+02 0.234E+02 -.160E+00 0.281E+01 -.151E+01 -.676E-04 -.135E-03 0.222E-04
0.448E+02 0.140E+02 0.265E+02 -.474E+02 -.138E+02 -.284E+02 0.254E+01 -.179E+00 0.187E+01 -.707E-04 -.776E-04 0.613E-04
-.319E+02 0.304E+02 0.314E+02 0.334E+02 -.323E+02 -.336E+02 -.146E+01 0.189E+01 0.218E+01 0.810E-04 -.127E-03 -.608E-04
-.424E+02 -.583E+00 -.300E+02 0.443E+02 0.124E+01 0.324E+02 -.189E+01 -.656E+00 -.243E+01 0.138E-03 -.277E-04 0.105E-03
0.491E+02 0.943E-01 -.168E+02 -.523E+02 -.455E+00 0.170E+02 0.318E+01 0.364E+00 -.255E+00 -.509E-04 0.572E-04 -.164E-05
-.840E+01 -.161E+02 -.460E+02 0.974E+01 0.170E+02 0.487E+02 -.134E+01 -.887E+00 -.271E+01 -.166E-04 0.109E-03 0.576E-04
0.274E+02 -.246E+02 0.250E+02 -.303E+02 0.255E+02 -.263E+02 0.279E+01 -.909E+00 0.121E+01 -.929E-05 0.873E-04 -.305E-04
-.302E+02 -.256E+02 0.232E+02 0.325E+02 0.269E+02 -.248E+02 -.235E+01 -.126E+01 0.161E+01 0.121E-04 0.919E-04 -.438E-04
-.166E+02 -.292E+02 -.244E+02 0.168E+02 0.301E+02 0.272E+02 -.256E+00 -.942E+00 -.280E+01 -.615E-05 0.132E-03 0.674E-04
-.667E+02 -.684E+02 -.791E+01 0.737E+02 0.731E+02 0.802E+01 -.693E+01 -.464E+01 -.155E+00 -.727E-03 -.294E-03 -.609E-05
-----------------------------------------------------------------------------------------------
-.185E+02 -.154E+02 -.290E+02 0.000E+00 0.142E-13 0.604E-13 0.185E+02 0.154E+02 0.290E+02 -.230E-02 0.464E-03 -.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60469 2.59739 4.80947 0.132926 0.011148 -0.079411
5.50433 4.79703 3.52616 0.007412 0.016321 -0.025729
3.22798 3.65771 6.87935 -0.000442 0.017095 0.009695
2.77382 6.26190 6.14473 -0.116951 0.002742 -0.041493
3.27316 2.46584 5.74882 -0.063511 0.007822 0.033354
5.92910 3.40000 4.27258 -0.023806 -0.003940 0.030123
2.54574 5.09925 7.29547 0.016849 -0.040211 0.081820
5.40900 6.43920 3.58962 0.028902 -0.020786 0.018763
3.34709 1.15909 6.45171 -0.005451 -0.005082 0.030798
2.07200 2.55262 4.87386 -0.028399 -0.002768 -0.007330
6.59799 2.53122 3.27588 0.009165 -0.027969 -0.031429
6.82101 3.71677 5.42372 -0.005026 -0.001230 0.032687
1.07661 4.92473 7.41051 -0.029584 0.002623 -0.017359
3.18359 5.51991 8.57307 -0.004258 -0.040177 0.032392
4.10792 6.87095 3.01847 -0.040963 0.025366 -0.028110
6.53528 7.04101 2.81851 -0.006603 -0.005900 0.012894
5.50252 6.90657 5.01287 0.007253 0.011749 -0.008269
3.58903 6.78399 6.18579 0.122488 0.053197 -0.043398
-----------------------------------------------------------------------------------
total drift: -0.004143 0.015990 -0.017102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4395312680 eV
energy without entropy= -90.4565791733 energy(sigma->0) = -90.44521390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.005 4.221
2 1.234 2.976 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.245 2.947 0.011 4.203
5 0.671 0.960 0.310 1.941
6 0.670 0.959 0.310 1.939
7 0.675 0.963 0.300 1.939
8 0.687 0.977 0.205 1.869
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 0.153
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 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.292
User time (sec): 156.532
System time (sec): 0.760
Elapsed time (sec): 157.556
Maximum memory used (kb): 892836.
Average memory used (kb): N/A
Minor page faults: 131632
Major page faults: 0
Voluntary context switches: 3081