iterations/neb0_image01_iter286_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 09:51:15
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 0.461 0.260 0.481- 6 1.64 5 1.64
2 0.551 0.480 0.352- 6 1.64 8 1.65
3 0.323 0.366 0.688- 7 1.65 5 1.65
4 0.277 0.627 0.615- 18 0.97 7 1.66
5 0.327 0.247 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.593 0.340 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.510 0.730- 13 1.49 14 1.49 3 1.65 4 1.66
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 0.256 0.487- 5 1.49
11 0.660 0.253 0.327- 6 1.49
12 0.682 0.372 0.542- 6 1.49
13 0.107 0.493 0.742- 7 1.49
14 0.319 0.551 0.858- 7 1.49
15 0.410 0.686 0.302- 8 1.49
16 0.653 0.704 0.282- 8 1.49
17 0.551 0.690 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)
0.460967650 0.259954560 0.480731020
0.550839120 0.479569250 0.351863410
0.322707490 0.366482800 0.687986390
0.276604630 0.626933880 0.615002960
0.327097780 0.246803590 0.574508370
0.593154890 0.339899710 0.427137170
0.254323300 0.510102100 0.730092420
0.541075860 0.643649580 0.358978170
0.334537330 0.115985960 0.644933930
0.207026820 0.255629260 0.486658720
0.660140150 0.252818640 0.327214020
0.682304110 0.372076270 0.542379160
0.107121800 0.492623720 0.741965920
0.318807180 0.551415860 0.857820090
0.410380420 0.685912860 0.302057640
0.653419770 0.704291470 0.281767600
0.550501250 0.690287700 0.501400750
0.359076390 0.678080380 0.618560140
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)
0.46096765 0.25995456 0.48073102
0.55083912 0.47956925 0.35186341
0.32270749 0.36648280 0.68798639
0.27660463 0.62693388 0.61500296
0.32709778 0.24680359 0.57450837
0.59315489 0.33989971 0.42713717
0.25432330 0.51010210 0.73009242
0.54107586 0.64364958 0.35897817
0.33453733 0.11598596 0.64493393
0.20702682 0.25562926 0.48665872
0.66014015 0.25281864 0.32721402
0.68230411 0.37207627 0.54237916
0.10712180 0.49262372 0.74196592
0.31880718 0.55141586 0.85782009
0.41038042 0.68591286 0.30205764
0.65341977 0.70429147 0.28176760
0.55050125 0.69028770 0.50140075
0.35907639 0.67808038 0.61856014
position of ions in cartesian coordinates (Angst):
4.60967650 2.59954560 4.80731020
5.50839120 4.79569250 3.51863410
3.22707490 3.66482800 6.87986390
2.76604630 6.26933880 6.15002960
3.27097780 2.46803590 5.74508370
5.93154890 3.39899710 4.27137170
2.54323300 5.10102100 7.30092420
5.41075860 6.43649580 3.58978170
3.34537330 1.15985960 6.44933930
2.07026820 2.55629260 4.86658720
6.60140150 2.52818640 3.27214020
6.82304110 3.72076270 5.42379160
1.07121800 4.92623720 7.41965920
3.18807180 5.51415860 8.57820090
4.10380420 6.85912860 3.02057640
6.53419770 7.04291470 2.81767600
5.50501250 6.90287700 5.01400750
3.59076390 6.78080380 6.18560140
--------------------------------------------------------------------------------------------------------
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 1353
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) : 0.3628391E+03 (-0.1432893E+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 = 845.98355788
-Hartree energ DENC = -2640.76608394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84126753
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00988083
eigenvalues EBANDS = -274.95435116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.83908912 eV
energy without entropy = 362.82920829 energy(sigma->0) = 362.83579551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3598097E+03 (-0.3475295E+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 = 845.98355788
-Hartree energ DENC = -2640.76608394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84126753
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145595
eigenvalues EBANDS = -634.75558360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.02943181 eV
energy without entropy = 3.02797586 energy(sigma->0) = 3.02894649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9863331E+02 (-0.9829253E+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 = 845.98355788
-Hartree energ DENC = -2640.76608394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84126753
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02133099
eigenvalues EBANDS = -733.40876753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60387709 eV
energy without entropy = -95.62520808 energy(sigma->0) = -95.61098742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4613104E+01 (-0.4600484E+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 = 845.98355788
-Hartree energ DENC = -2640.76608394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84126753
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03160604
eigenvalues EBANDS = -738.03214701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21698152 eV
energy without entropy = -100.24858756 energy(sigma->0) = -100.22751687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8853575E-01 (-0.8849427E-01)
number of electron 50.0000163 magnetization
augmentation part 2.6699545 magnetization
Broyden mixing:
rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2640.76608394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84126753
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03116525
eigenvalues EBANDS = -738.12024196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30551726 eV
energy without entropy = -100.33668251 energy(sigma->0) = -100.31590568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8608532E+01 (-0.3093311E+01)
number of electron 50.0000141 magnetization
augmentation part 2.1068002 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2743.72404083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60162368
PAW double counting = 3101.59114664 -3039.99995436
entropy T*S EENTRO = 0.01986936
eigenvalues EBANDS = -631.80433837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69698482 eV
energy without entropy = -91.71685417 energy(sigma->0) = -91.70360794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8051692E+00 (-0.1849296E+00)
number of electron 50.0000138 magnetization
augmentation part 2.0197601 magnetization
Broyden mixing:
rms(total) = 0.48354E+00 rms(broyden)= 0.48348E+00
rms(prec ) = 0.58949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
1.1430 1.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2769.82854872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68271548
PAW double counting = 4720.69034946 -4659.20655390
entropy T*S EENTRO = 0.01932050
eigenvalues EBANDS = -606.86780748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89181558 eV
energy without entropy = -90.91113608 energy(sigma->0) = -90.89825575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3783665E+00 (-0.5525124E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0433646 magnetization
Broyden mixing:
rms(total) = 0.16895E+00 rms(broyden)= 0.16893E+00
rms(prec ) = 0.22928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2087 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2784.65944566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91205098
PAW double counting = 5426.74809675 -5365.26383294
entropy T*S EENTRO = 0.01926837
eigenvalues EBANDS = -592.88829568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51344911 eV
energy without entropy = -90.53271748 energy(sigma->0) = -90.51987190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8601046E-01 (-0.1366823E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0464726 magnetization
Broyden mixing:
rms(total) = 0.42786E-01 rms(broyden)= 0.42764E-01
rms(prec ) = 0.84819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.3717 1.1078 1.1078 1.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2800.73631543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95210073
PAW double counting = 5738.92351501 -5677.49525902
entropy T*S EENTRO = 0.01907969
eigenvalues EBANDS = -577.70926870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42743865 eV
energy without entropy = -90.44651834 energy(sigma->0) = -90.43379854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5300766E-02 (-0.4547711E-02)
number of electron 50.0000138 magnetization
augmentation part 2.0354922 magnetization
Broyden mixing:
rms(total) = 0.31682E-01 rms(broyden)= 0.31669E-01
rms(prec ) = 0.53965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
2.2738 2.2738 0.9079 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2809.38403343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31676836
PAW double counting = 5774.29692872 -5712.88189472
entropy T*S EENTRO = 0.01890001
eigenvalues EBANDS = -569.40751589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42213788 eV
energy without entropy = -90.44103789 energy(sigma->0) = -90.42843788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3698806E-02 (-0.6465668E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0374860 magnetization
Broyden mixing:
rms(total) = 0.14398E-01 rms(broyden)= 0.14396E-01
rms(prec ) = 0.32950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.6782 1.9597 1.0843 1.0910 1.2283 1.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2810.39778510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27164696
PAW double counting = 5723.60707209 -5662.15998659
entropy T*S EENTRO = 0.01865681
eigenvalues EBANDS = -568.38414994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42583669 eV
energy without entropy = -90.44449350 energy(sigma->0) = -90.43205562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3534722E-02 (-0.7369119E-03)
number of electron 50.0000139 magnetization
augmentation part 2.0423167 magnetization
Broyden mixing:
rms(total) = 0.13192E-01 rms(broyden)= 0.13180E-01
rms(prec ) = 0.23433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.6169 2.6169 0.9563 1.1268 1.1268 1.0891 1.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2812.75449200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33814746
PAW double counting = 5719.85746556 -5658.39610064
entropy T*S EENTRO = 0.01839170
eigenvalues EBANDS = -566.11149256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42937141 eV
energy without entropy = -90.44776311 energy(sigma->0) = -90.43550197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2724079E-02 (-0.1679476E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0408064 magnetization
Broyden mixing:
rms(total) = 0.76293E-02 rms(broyden)= 0.76280E-02
rms(prec ) = 0.14665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
3.3527 2.5953 2.0234 0.9258 1.0843 1.0843 1.0825 1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2813.68335051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32664055
PAW double counting = 5700.95843326 -5639.49510138
entropy T*S EENTRO = 0.01844695
eigenvalues EBANDS = -565.17587343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43209549 eV
energy without entropy = -90.45054244 energy(sigma->0) = -90.43824447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3050906E-02 (-0.1270633E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0396111 magnetization
Broyden mixing:
rms(total) = 0.58725E-02 rms(broyden)= 0.58698E-02
rms(prec ) = 0.92496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
4.4082 2.4283 2.3986 1.1337 1.1337 1.0404 0.8998 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.08913285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36044553
PAW double counting = 5710.38247286 -5648.91968314
entropy T*S EENTRO = 0.01838199
eigenvalues EBANDS = -563.80633985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43514639 eV
energy without entropy = -90.45352838 energy(sigma->0) = -90.44127372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2056171E-02 (-0.3811119E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0385344 magnetization
Broyden mixing:
rms(total) = 0.44408E-02 rms(broyden)= 0.44396E-02
rms(prec ) = 0.66217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7859
5.2078 2.6641 2.3512 1.4959 1.0679 1.0679 1.0724 1.0724 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.62350722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37601166
PAW double counting = 5716.22504083 -5654.76555563
entropy T*S EENTRO = 0.01830626
eigenvalues EBANDS = -563.28620752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43720256 eV
energy without entropy = -90.45550882 energy(sigma->0) = -90.44330465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1533814E-02 (-0.8207911E-04)
number of electron 50.0000139 magnetization
augmentation part 2.0405560 magnetization
Broyden mixing:
rms(total) = 0.36628E-02 rms(broyden)= 0.36586E-02
rms(prec ) = 0.50393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
6.0155 2.9982 2.5919 1.8257 1.0179 1.0179 1.1390 1.1390 1.1010 0.9389
0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.52613742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35918246
PAW double counting = 5710.51178473 -5649.04757498
entropy T*S EENTRO = 0.01825875
eigenvalues EBANDS = -563.37295899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43873638 eV
energy without entropy = -90.45699512 energy(sigma->0) = -90.44482263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7059561E-03 (-0.1379567E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0404597 magnetization
Broyden mixing:
rms(total) = 0.23833E-02 rms(broyden)= 0.23830E-02
rms(prec ) = 0.30387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
6.4505 3.0137 2.4685 2.1600 1.0281 1.0281 1.1375 1.1375 1.0189 1.0189
0.8751 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.59685893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35976652
PAW double counting = 5712.78090868 -5651.31711125
entropy T*S EENTRO = 0.01828434
eigenvalues EBANDS = -563.30314076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43944233 eV
energy without entropy = -90.45772667 energy(sigma->0) = -90.44553711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2432571E-03 (-0.8640371E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0401903 magnetization
Broyden mixing:
rms(total) = 0.84471E-03 rms(broyden)= 0.84318E-03
rms(prec ) = 0.11959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9303
6.9495 3.4708 2.4413 2.4413 1.5816 1.0417 1.0417 1.1501 1.1501 1.0251
1.0251 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.55537616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35720921
PAW double counting = 5712.92155677 -5651.45756076
entropy T*S EENTRO = 0.01828724
eigenvalues EBANDS = -563.34251097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43968559 eV
energy without entropy = -90.45797283 energy(sigma->0) = -90.44578134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1699621E-03 (-0.2975789E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0398667 magnetization
Broyden mixing:
rms(total) = 0.55689E-03 rms(broyden)= 0.55626E-03
rms(prec ) = 0.74225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
7.3282 4.0368 2.6778 2.2100 1.7798 1.0261 1.0261 1.1016 1.1016 1.0872
1.0872 0.9672 0.8533 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.57954382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35888160
PAW double counting = 5714.56558627 -5653.10216084
entropy T*S EENTRO = 0.01828246
eigenvalues EBANDS = -563.31961029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43985555 eV
energy without entropy = -90.45813801 energy(sigma->0) = -90.44594970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3820124E-04 (-0.4683271E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0397988 magnetization
Broyden mixing:
rms(total) = 0.68148E-03 rms(broyden)= 0.68140E-03
rms(prec ) = 0.84790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9883
7.5392 4.1848 2.4410 2.3850 2.3850 1.6145 1.0497 1.0497 1.1746 1.1746
1.0892 1.0892 0.8965 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.58216481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35928573
PAW double counting = 5714.69057092 -5653.22725506
entropy T*S EENTRO = 0.01828458
eigenvalues EBANDS = -563.31732418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43989375 eV
energy without entropy = -90.45817833 energy(sigma->0) = -90.44598861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4679846E-04 (-0.9585046E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0398313 magnetization
Broyden mixing:
rms(total) = 0.37942E-03 rms(broyden)= 0.37927E-03
rms(prec ) = 0.48410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9816
7.7044 4.6118 2.8405 2.7618 2.0764 1.6247 1.0339 1.0339 1.1075 1.1075
1.1044 1.1044 0.9103 0.9103 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.56246409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35850380
PAW double counting = 5713.27423709 -5651.81092304
entropy T*S EENTRO = 0.01828184
eigenvalues EBANDS = -563.33628523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43994055 eV
energy without entropy = -90.45822239 energy(sigma->0) = -90.44603450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4754014E-05 (-0.5266142E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0398313 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.98355788
-Hartree energ DENC = -2815.55628874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35811552
PAW double counting = 5713.21989250 -5651.75642930
entropy T*S EENTRO = 0.01827694
eigenvalues EBANDS = -563.34222130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43994531 eV
energy without entropy = -90.45822225 energy(sigma->0) = -90.44603762
--------------------------------------------------------------------------------------------------------
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 -79.7085 2 -79.6855 3 -79.6411 4 -79.6296 5 -93.1402
6 -93.1042 7 -92.9674 8 -92.8390 9 -39.6772 10 -39.6631
11 -39.6289 12 -39.6291 13 -39.6144 14 -39.6139 15 -39.7460
16 -39.7601 17 -39.8935 18 -43.9247
E-fermi : -5.8321 XC(G=0): -2.6576 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0140 2.00000
3 -23.6602 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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-0.000 0.000 0.058 -0.092 0.409 0.016 -0.026 0.076
------------------------ 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 -33.67449 869.81802 9.83799 -14.00523 -100.30093 -592.40739
Hartree 705.17822 1318.90217 791.49189 -35.36593 -58.21757 -427.08135
E(xc) -204.12954 -203.54762 -204.32606 0.13757 -0.08493 -0.30504
Local -1247.88143 -2745.25309 -1394.24633 59.63956 154.46279 1007.90932
n-local 17.10910 16.82980 15.61636 0.41207 -0.42023 -0.19514
augment 6.98970 6.57268 8.13062 -0.69237 0.22429 0.38662
Kinetic 745.77696 726.12190 762.72822 -10.13147 4.08518 11.58510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0984235 -3.0230828 -3.2342647 -0.0057875 -0.2514099 -0.1078825
in kB -4.9642239 -4.8435147 -5.1818655 -0.0092725 -0.4028032 -0.1728468
external PRESSURE = -4.9965347 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
-----------------------------------------------------------------------------------------------
-.263E+02 0.160E+03 0.578E+02 0.264E+02 -.173E+03 -.657E+02 -.194E+00 0.134E+02 0.799E+01 -.193E-03 -.107E-02 0.135E-03
-.473E+02 -.339E+02 0.142E+03 0.409E+02 0.284E+02 -.159E+03 0.644E+01 0.542E+01 0.166E+02 0.610E-03 0.512E-03 -.617E-03
0.118E+02 0.670E+02 -.151E+03 0.594E+00 -.717E+02 0.165E+03 -.124E+02 0.449E+01 -.141E+02 -.370E-03 -.245E-03 0.238E-03
0.989E+02 -.153E+03 0.432E+02 -.129E+03 0.155E+03 -.668E+02 0.300E+02 -.205E+01 0.237E+02 -.119E-02 0.906E-03 -.298E-03
0.104E+03 0.137E+03 -.282E+00 -.107E+03 -.140E+03 -.118E+00 0.278E+01 0.255E+01 0.488E+00 -.443E-03 -.939E-03 -.148E-03
-.157E+03 0.655E+02 0.176E+02 0.160E+03 -.665E+02 -.170E+02 -.363E+01 0.102E+01 -.591E+00 0.675E-03 -.802E-03 0.339E-03
0.905E+02 -.397E+02 -.139E+03 -.920E+02 0.413E+02 0.141E+03 0.143E+01 -.157E+01 -.239E+01 -.462E-03 0.146E-02 -.372E-03
-.253E+02 -.145E+03 0.408E+02 0.249E+02 0.148E+03 -.410E+02 0.371E+00 -.307E+01 0.227E+00 -.535E-04 0.114E-02 -.617E-04
0.653E+01 0.450E+02 -.218E+02 -.638E+01 -.477E+02 0.233E+02 -.161E+00 0.280E+01 -.151E+01 -.645E-04 -.147E-03 0.252E-04
0.446E+02 0.139E+02 0.265E+02 -.472E+02 -.137E+02 -.283E+02 0.254E+01 -.182E+00 0.187E+01 -.830E-04 -.908E-04 0.459E-04
-.318E+02 0.304E+02 0.313E+02 0.333E+02 -.323E+02 -.335E+02 -.144E+01 0.188E+01 0.217E+01 0.943E-04 -.149E-03 -.502E-04
-.423E+02 -.693E+00 -.300E+02 0.441E+02 0.135E+01 0.324E+02 -.188E+01 -.664E+00 -.242E+01 0.161E-03 -.441E-04 0.120E-03
0.490E+02 0.156E+00 -.168E+02 -.521E+02 -.504E+00 0.170E+02 0.316E+01 0.362E+00 -.261E+00 -.687E-04 0.565E-04 0.299E-05
-.859E+01 -.160E+02 -.459E+02 0.993E+01 0.168E+02 0.486E+02 -.136E+01 -.867E+00 -.271E+01 -.945E-05 0.102E-03 0.672E-04
0.276E+02 -.245E+02 0.250E+02 -.304E+02 0.254E+02 -.262E+02 0.279E+01 -.880E+00 0.120E+01 -.786E-05 0.107E-03 -.278E-04
-.301E+02 -.257E+02 0.231E+02 0.324E+02 0.270E+02 -.247E+02 -.235E+01 -.127E+01 0.162E+01 0.499E-05 0.105E-03 -.360E-04
-.165E+02 -.291E+02 -.244E+02 0.168E+02 0.300E+02 0.272E+02 -.258E+00 -.939E+00 -.280E+01 -.753E-05 0.146E-03 0.590E-04
-.671E+02 -.673E+02 -.740E+01 0.741E+02 0.718E+02 0.746E+01 -.694E+01 -.451E+01 -.107E+00 -.796E-03 -.305E-03 -.147E-04
-----------------------------------------------------------------------------------------------
-.189E+02 -.159E+02 -.289E+02 -.568E-13 0.114E-12 -.266E-13 0.189E+02 0.159E+02 0.289E+02 -.221E-02 0.739E-03 -.593E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60968 2.59955 4.80731 -0.084968 -0.053805 0.040839
5.50839 4.79569 3.51863 0.033727 -0.056197 0.017496
3.22707 3.66483 6.87986 0.031487 -0.202490 -0.153531
2.76605 6.26934 6.15003 -0.045098 -0.001559 0.028942
3.27098 2.46804 5.74508 0.035370 0.126484 0.088191
5.93155 3.39900 4.27137 0.082564 0.063094 -0.058301
2.54323 5.10102 7.30092 -0.038507 0.064537 0.059524
5.41076 6.43650 3.58978 -0.011769 0.006551 -0.007812
3.34537 1.15986 6.44934 -0.010475 0.032005 0.011968
2.07027 2.55629 4.86659 0.005719 -0.001664 0.013867
6.60140 2.52819 3.27214 -0.009502 0.003581 0.014660
6.82304 3.72076 5.42379 -0.019001 -0.011128 0.007105
1.07122 4.92624 7.41966 0.025683 0.013048 -0.021207
3.18807 5.51416 8.57820 -0.018428 -0.028049 0.020752
4.10380 6.85913 3.02058 -0.008983 0.038851 -0.013910
6.53420 7.04291 2.81768 -0.012211 -0.001614 0.015804
5.50501 6.90288 5.01401 0.005319 0.004537 -0.015171
3.59076 6.78080 6.18560 0.039074 0.003816 -0.049216
-----------------------------------------------------------------------------------
total drift: -0.004227 0.016524 -0.010099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4399453067 eV
energy without entropy= -90.4582222496 energy(sigma->0) = -90.44603762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.220
2 1.234 2.975 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.246 2.944 0.011 4.200
5 0.670 0.953 0.304 1.928
6 0.670 0.959 0.311 1.939
7 0.675 0.962 0.299 1.937
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 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 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
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): 157.906
User time (sec): 157.002
System time (sec): 0.904
Elapsed time (sec): 158.063
Maximum memory used (kb): 890792.
Average memory used (kb): N/A
Minor page faults: 166467
Major page faults: 0
Voluntary context switches: 3780