iterations/neb0_image07_iter261_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 08:41:14
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 0.477 0.217 0.500- 5 1.64 6 1.64
2 0.587 0.455 0.429- 8 1.64 6 1.64
3 0.313 0.352 0.668- 7 1.64 5 1.64
4 0.350 0.562 0.502- 7 1.65 8 1.65
5 0.336 0.213 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.295 0.454- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.514 0.647- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.496 0.592 0.431- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.343 0.103 0.684- 5 1.48
10 0.226 0.193 0.485- 5 1.49
11 0.662 0.234 0.327- 6 1.49
12 0.716 0.283 0.562- 6 1.49
13 0.146 0.544 0.647- 7 1.48
14 0.364 0.582 0.758- 7 1.49
15 0.339 0.927 0.501- 18 0.75
16 0.470 0.636 0.292- 8 1.48
17 0.569 0.694 0.510- 8 1.49
18 0.311 0.876 0.549- 15 0.75
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)
0.477283830 0.217127030 0.500182630
0.586544780 0.455036410 0.428636720
0.312832850 0.352288960 0.667745940
0.350140670 0.561678910 0.501599860
0.336179990 0.212650510 0.584104200
0.614318300 0.295206780 0.454352570
0.290894050 0.513949570 0.647479350
0.496054250 0.591517760 0.431209700
0.342508520 0.103156330 0.683639560
0.226224850 0.193050220 0.485279190
0.661501530 0.234114290 0.327401760
0.716384860 0.283478850 0.562202090
0.145558710 0.544147800 0.647339540
0.364374130 0.582062050 0.757899870
0.338597170 0.926524690 0.500591270
0.470281760 0.635694650 0.292084400
0.569043840 0.694466220 0.510378810
0.311361750 0.876366790 0.548930260
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)
0.47728383 0.21712703 0.50018263
0.58654478 0.45503641 0.42863672
0.31283285 0.35228896 0.66774594
0.35014067 0.56167891 0.50159986
0.33617999 0.21265051 0.58410420
0.61431830 0.29520678 0.45435257
0.29089405 0.51394957 0.64747935
0.49605425 0.59151776 0.43120970
0.34250852 0.10315633 0.68363956
0.22622485 0.19305022 0.48527919
0.66150153 0.23411429 0.32740176
0.71638486 0.28347885 0.56220209
0.14555871 0.54414780 0.64733954
0.36437413 0.58206205 0.75789987
0.33859717 0.92652469 0.50059127
0.47028176 0.63569465 0.29208440
0.56904384 0.69446622 0.51037881
0.31136175 0.87636679 0.54893026
position of ions in cartesian coordinates (Angst):
4.77283830 2.17127030 5.00182630
5.86544780 4.55036410 4.28636720
3.12832850 3.52288960 6.67745940
3.50140670 5.61678910 5.01599860
3.36179990 2.12650510 5.84104200
6.14318300 2.95206780 4.54352570
2.90894050 5.13949570 6.47479350
4.96054250 5.91517760 4.31209700
3.42508520 1.03156330 6.83639560
2.26224850 1.93050220 4.85279190
6.61501530 2.34114290 3.27401760
7.16384860 2.83478850 5.62202090
1.45558710 5.44147800 6.47339540
3.64374130 5.82062050 7.57899870
3.38597170 9.26524690 5.00591270
4.70281760 6.35694650 2.92084400
5.69043840 6.94466220 5.10378810
3.11361750 8.76366790 5.48930260
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4068 (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) : 0.3717693E+03 (-0.1432496E+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 = 1094.19597073
-Hartree energ DENC = -2885.01475807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15266167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00446631
eigenvalues EBANDS = -270.29388445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.76927419 eV
energy without entropy = 371.76480788 energy(sigma->0) = 371.76778542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3679604E+03 (-0.3562445E+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 = 1094.19597073
-Hartree energ DENC = -2885.01475807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15266167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00894945
eigenvalues EBANDS = -638.25879184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80884994 eV
energy without entropy = 3.79990048 energy(sigma->0) = 3.80586678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004862E+03 (-0.1001679E+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 = 1094.19597073
-Hartree energ DENC = -2885.01475807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15266167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01451415
eigenvalues EBANDS = -738.75055858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67735211 eV
energy without entropy = -96.69186625 energy(sigma->0) = -96.68219016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4520755E+01 (-0.4509350E+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 = 1094.19597073
-Hartree energ DENC = -2885.01475807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15266167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01709923
eigenvalues EBANDS = -743.27389888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19810733 eV
energy without entropy = -101.21520655 energy(sigma->0) = -101.20380707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8903182E-01 (-0.8897940E-01)
number of electron 50.0000044 magnetization
augmentation part 2.7009695 magnetization
Broyden mixing:
rms(total) = 0.22731E+01 rms(broyden)= 0.22722E+01
rms(prec ) = 0.27756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -2885.01475807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15266167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01683143
eigenvalues EBANDS = -743.36266290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28713914 eV
energy without entropy = -101.30397058 energy(sigma->0) = -101.29274962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8663223E+01 (-0.3091148E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1323276 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -2986.97811329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98093203
PAW double counting = 3160.68328477 -3099.07707593
entropy T*S EENTRO = 0.01807959
eigenvalues EBANDS = -638.08214479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62391570 eV
energy without entropy = -92.64199529 energy(sigma->0) = -92.62994223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8583819E+00 (-0.1726791E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0462946 magnetization
Broyden mixing:
rms(total) = 0.48053E+00 rms(broyden)= 0.48046E+00
rms(prec ) = 0.58415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1140 1.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3013.55523714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15872003
PAW double counting = 4879.73249610 -4818.25428047
entropy T*S EENTRO = 0.01614697
eigenvalues EBANDS = -612.69450122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76553381 eV
energy without entropy = -91.78168078 energy(sigma->0) = -91.77091614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3759864E+00 (-0.5395620E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0655183 magnetization
Broyden mixing:
rms(total) = 0.16202E+00 rms(broyden)= 0.16201E+00
rms(prec ) = 0.22116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1947 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3029.20705644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45809591
PAW double counting = 5656.72607977 -5595.26037721
entropy T*S EENTRO = 0.01433841
eigenvalues EBANDS = -597.95174977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38954742 eV
energy without entropy = -91.40388582 energy(sigma->0) = -91.39432689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8219156E-01 (-0.1299775E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0672951 magnetization
Broyden mixing:
rms(total) = 0.42077E-01 rms(broyden)= 0.42057E-01
rms(prec ) = 0.85245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
2.4469 1.0960 1.0960 1.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3044.95703974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45686586
PAW double counting = 5957.58024600 -5896.16890084
entropy T*S EENTRO = 0.01402698
eigenvalues EBANDS = -583.06367605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30735586 eV
energy without entropy = -91.32138285 energy(sigma->0) = -91.31203152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9091675E-02 (-0.4307984E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0569906 magnetization
Broyden mixing:
rms(total) = 0.29649E-01 rms(broyden)= 0.29638E-01
rms(prec ) = 0.52836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
2.5021 2.5021 0.9588 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3054.86400401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84259567
PAW double counting = 5970.62170451 -5909.22393577
entropy T*S EENTRO = 0.01444696
eigenvalues EBANDS = -573.52019346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29826419 eV
energy without entropy = -91.31271115 energy(sigma->0) = -91.30307984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4628798E-02 (-0.1344028E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0645666 magnetization
Broyden mixing:
rms(total) = 0.15307E-01 rms(broyden)= 0.15298E-01
rms(prec ) = 0.30343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
2.7972 1.9435 1.9435 0.9569 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3056.23065534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74950929
PAW double counting = 5886.88466785 -5825.43883376
entropy T*S EENTRO = 0.01455709
eigenvalues EBANDS = -572.11326004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30289299 eV
energy without entropy = -91.31745008 energy(sigma->0) = -91.30774535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3001581E-02 (-0.2899488E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0636791 magnetization
Broyden mixing:
rms(total) = 0.92273E-02 rms(broyden)= 0.92266E-02
rms(prec ) = 0.18080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8030
3.7195 2.5122 2.1216 1.1530 1.1530 0.9526 1.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3059.31079037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86136006
PAW double counting = 5912.78698439 -5851.34248568
entropy T*S EENTRO = 0.01444236
eigenvalues EBANDS = -569.14652724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30589457 eV
energy without entropy = -91.32033692 energy(sigma->0) = -91.31070869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3627604E-02 (-0.1484790E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0620603 magnetization
Broyden mixing:
rms(total) = 0.49530E-02 rms(broyden)= 0.49507E-02
rms(prec ) = 0.92934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
3.7890 2.3121 2.3121 0.9428 1.1895 1.1895 1.1988 1.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3060.95002648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87155765
PAW double counting = 5907.63482133 -5846.18796722
entropy T*S EENTRO = 0.01448003
eigenvalues EBANDS = -567.52350940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30952217 eV
energy without entropy = -91.32400220 energy(sigma->0) = -91.31434885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.3784759E-02 (-0.1155625E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0634980 magnetization
Broyden mixing:
rms(total) = 0.53131E-02 rms(broyden)= 0.53107E-02
rms(prec ) = 0.76952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
5.3362 2.5718 2.3798 1.5466 1.1157 1.1157 0.9084 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.28245039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86307459
PAW double counting = 5910.16104301 -5848.71420743
entropy T*S EENTRO = 0.01472122
eigenvalues EBANDS = -567.18660985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31330693 eV
energy without entropy = -91.32802815 energy(sigma->0) = -91.31821400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1057285E-02 (-0.3970310E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0621225 magnetization
Broyden mixing:
rms(total) = 0.36795E-02 rms(broyden)= 0.36781E-02
rms(prec ) = 0.52455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8590
5.8392 2.7375 2.0810 2.0810 1.1384 1.1384 0.9422 0.9422 0.8447 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.63981465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87461232
PAW double counting = 5915.49726419 -5854.05414223
entropy T*S EENTRO = 0.01466980
eigenvalues EBANDS = -566.83807557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31436422 eV
energy without entropy = -91.32903401 energy(sigma->0) = -91.31925415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.7526130E-03 (-0.1814933E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0621109 magnetization
Broyden mixing:
rms(total) = 0.13012E-02 rms(broyden)= 0.12994E-02
rms(prec ) = 0.24406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
6.7615 3.1638 2.5221 1.9460 1.1746 1.1746 1.2414 0.9497 0.9650 0.9618
0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.58285532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86729247
PAW double counting = 5912.55526965 -5851.11083914
entropy T*S EENTRO = 0.01460360
eigenvalues EBANDS = -566.88971001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31511683 eV
energy without entropy = -91.32972042 energy(sigma->0) = -91.31998469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9386579E-03 (-0.1515884E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0623136 magnetization
Broyden mixing:
rms(total) = 0.17274E-02 rms(broyden)= 0.17265E-02
rms(prec ) = 0.22800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9954
7.1717 3.4465 2.6100 2.0466 1.6818 1.1503 1.1503 0.9673 0.9673 0.9448
0.9448 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.56071068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86551983
PAW double counting = 5911.99448067 -5850.54913673
entropy T*S EENTRO = 0.01455243
eigenvalues EBANDS = -566.91188293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31605549 eV
energy without entropy = -91.33060792 energy(sigma->0) = -91.32090630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2433395E-03 (-0.2753592E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0621789 magnetization
Broyden mixing:
rms(total) = 0.85313E-03 rms(broyden)= 0.85297E-03
rms(prec ) = 0.10910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
7.1745 3.7107 2.5059 2.5059 1.7708 1.0307 1.0307 1.1313 1.1313 1.0222
1.0222 0.9254 0.7524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.54496542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86469302
PAW double counting = 5911.30892077 -5849.86357155
entropy T*S EENTRO = 0.01459166
eigenvalues EBANDS = -566.92708924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31629883 eV
energy without entropy = -91.33089049 energy(sigma->0) = -91.32116271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1135270E-03 (-0.2907515E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0622055 magnetization
Broyden mixing:
rms(total) = 0.42853E-03 rms(broyden)= 0.42751E-03
rms(prec ) = 0.57007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9901
7.4673 4.2812 2.5425 2.5425 1.8750 1.0456 1.0456 1.1452 1.1452 1.1390
0.9211 0.9211 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.51220253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86285721
PAW double counting = 5910.40389151 -5848.95818069
entropy T*S EENTRO = 0.01460882
eigenvalues EBANDS = -566.95850861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31641235 eV
energy without entropy = -91.33102117 energy(sigma->0) = -91.32128196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3462071E-04 (-0.2630578E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0621759 magnetization
Broyden mixing:
rms(total) = 0.23259E-03 rms(broyden)= 0.23255E-03
rms(prec ) = 0.32569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9884
7.6946 4.5491 2.6780 2.5032 1.9806 1.0535 1.0535 1.1393 1.1393 1.2283
1.0050 1.0050 1.0183 0.9781 0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.51927936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86355452
PAW double counting = 5910.86026880 -5849.41478213
entropy T*S EENTRO = 0.01460020
eigenvalues EBANDS = -566.95193094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31644697 eV
energy without entropy = -91.33104717 energy(sigma->0) = -91.32131371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2264841E-04 (-0.2680158E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0621515 magnetization
Broyden mixing:
rms(total) = 0.84310E-04 rms(broyden)= 0.84050E-04
rms(prec ) = 0.13214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
7.8959 4.8627 2.8651 2.5734 1.9522 1.9522 1.0593 1.0593 1.1462 1.1462
1.0631 1.0631 0.9786 0.9786 0.9040 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.52486940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86399742
PAW double counting = 5911.04067216 -5849.59533235
entropy T*S EENTRO = 0.01459498
eigenvalues EBANDS = -566.94665435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31646962 eV
energy without entropy = -91.33106460 energy(sigma->0) = -91.32133462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.9979311E-05 (-0.1016901E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0621515 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.19597073
-Hartree energ DENC = -3061.52400821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86395015
PAW double counting = 5911.06428676 -5849.61901482
entropy T*S EENTRO = 0.01459532
eigenvalues EBANDS = -566.94741073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31647960 eV
energy without entropy = -91.33107492 energy(sigma->0) = -91.32134471
--------------------------------------------------------------------------------------------------------
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 -79.7046 2 -79.7184 3 -79.6885 4 -79.7395 5 -93.1115
6 -93.1582 7 -93.1481 8 -93.1468 9 -39.6520 10 -39.6354
11 -39.6690 12 -39.6275 13 -39.7241 14 -39.7229 15 -40.5734
16 -39.7237 17 -39.6643 18 -40.5633
E-fermi : -5.6993 XC(G=0): -2.5809 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3336 2.00000
2 -23.8024 2.00000
3 -23.7853 2.00000
4 -23.2419 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.035 -0.019 0.002 0.044 0.023 -0.002
-16.767 20.574 0.045 0.024 -0.002 -0.056 -0.030 0.003
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-0.019 0.024 0.013 -10.251 0.062 -0.017 12.663 -0.083
0.002 -0.002 -0.038 0.062 -10.354 0.051 -0.083 12.800
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total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.123 0.063 -0.007 0.050 0.025 -0.003
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-0.003 -0.001 0.052 -0.085 0.422 0.015 -0.024 0.080
------------------------ 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 293.28127 1218.33070 -417.41808 -99.06954 -148.88262 -677.78601
Hartree 956.10450 1673.85517 431.56339 -69.43527 -93.88986 -440.80607
E(xc) -204.55136 -204.04072 -204.91776 -0.02015 -0.18225 -0.59631
Local -1825.50554 -3451.23760 -604.86396 167.67216 234.96974 1095.46400
n-local 14.79759 14.14531 15.51687 -0.17193 0.42573 0.88167
augment 7.51616 7.00253 7.98383 0.06284 0.18223 0.70604
Kinetic 747.98169 732.04534 761.73241 0.81313 7.43401 21.74313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8426243 -2.3662189 -2.8702561 -0.1487597 0.0569809 -0.3935555
in kB -4.5543883 -3.7911023 -4.5986593 -0.2383394 0.0912934 -0.6305457
external PRESSURE = -4.3147166 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.422E+02 0.180E+03 0.533E+02 0.429E+02 -.195E+03 -.609E+02 -.650E+00 0.143E+02 0.755E+01 0.391E-04 -.291E-03 -.806E-04
-.174E+03 -.583E+02 0.975E+02 0.187E+03 0.625E+02 -.103E+03 -.124E+02 -.434E+01 0.549E+01 0.618E-04 0.625E-04 -.130E-03
0.947E+02 0.478E+02 -.195E+03 -.947E+02 -.523E+02 0.215E+03 0.238E-01 0.451E+01 -.203E+02 -.173E-03 -.115E-04 0.281E-03
0.128E+03 -.133E+03 0.789E+02 -.145E+03 0.137E+03 -.937E+02 0.168E+02 -.340E+01 0.148E+02 -.129E-04 0.231E-03 -.806E-05
0.105E+03 0.144E+03 -.246E+02 -.107E+03 -.147E+03 0.249E+02 0.234E+01 0.258E+01 -.305E+00 -.286E-04 -.148E-04 0.113E-03
-.166E+03 0.837E+02 0.411E+02 0.169E+03 -.853E+02 -.413E+02 -.328E+01 0.168E+01 0.249E+00 -.491E-04 0.152E-04 -.343E-04
0.103E+03 -.104E+03 -.127E+03 -.104E+03 0.106E+03 0.129E+03 0.113E+01 -.193E+01 -.176E+01 -.109E-04 -.104E-04 0.153E-03
-.588E+02 -.156E+03 0.842E+02 0.595E+02 0.159E+03 -.850E+02 -.739E+00 -.300E+01 0.869E+00 -.914E-05 0.655E-04 -.251E-04
0.687E+01 0.387E+02 -.352E+02 -.672E+01 -.410E+02 0.374E+02 -.140E+00 0.240E+01 -.217E+01 -.165E-04 -.507E-04 0.214E-04
0.432E+02 0.199E+02 0.276E+02 -.456E+02 -.203E+02 -.296E+02 0.232E+01 0.416E+00 0.209E+01 -.983E-05 -.121E-04 0.118E-04
-.276E+02 0.245E+02 0.417E+02 0.286E+02 -.258E+02 -.445E+02 -.102E+01 0.131E+01 0.274E+01 0.996E-05 -.264E-04 -.423E-04
-.443E+02 0.118E+02 -.278E+02 0.465E+02 -.120E+02 0.301E+02 -.217E+01 0.244E+00 -.229E+01 0.180E-04 0.114E-05 0.239E-04
0.501E+02 -.174E+02 -.117E+02 -.532E+02 0.181E+02 0.117E+02 0.315E+01 -.644E+00 0.154E-01 0.652E-05 -.286E-05 0.491E-04
-.102E+02 -.282E+02 -.466E+02 0.117E+02 0.297E+02 0.489E+02 -.156E+01 -.143E+01 -.235E+01 -.103E-04 0.364E-04 0.458E-04
0.193E+00 -.717E+01 0.173E+02 0.170E+01 0.106E+02 -.207E+02 -.186E+01 -.339E+01 0.330E+01 0.290E-04 -.278E-04 0.355E-04
0.214E+01 -.251E+02 0.491E+02 -.271E+01 0.261E+02 -.522E+02 0.563E+00 -.959E+00 0.303E+01 0.114E-04 0.399E-04 -.316E-04
-.301E+02 -.402E+02 -.149E+02 0.316E+02 0.424E+02 0.165E+02 -.155E+01 -.219E+01 -.168E+01 -.420E-04 0.410E-04 -.111E-04
0.163E+02 0.966E+01 -.143E+02 -.182E+02 -.132E+02 0.177E+02 0.186E+01 0.341E+01 -.329E+01 0.515E-04 0.169E-04 0.894E-05
-----------------------------------------------------------------------------------------------
-.280E+01 -.962E+01 -.601E+01 -.320E-13 -.888E-14 0.213E-13 0.278E+01 0.960E+01 0.600E+01 -.135E-03 0.615E-04 0.381E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77284 2.17127 5.00183 0.067298 0.004663 -0.030065
5.86545 4.55036 4.28637 0.069297 -0.099470 -0.025735
3.12833 3.52289 6.67746 -0.018640 0.017430 0.006722
3.50141 5.61679 5.01600 0.012678 0.090439 -0.014108
3.36180 2.12651 5.84104 0.001012 0.028903 0.004822
6.14318 2.95207 4.54353 -0.030478 0.060446 0.027367
2.90894 5.13950 6.47479 -0.065387 -0.062145 0.058065
4.96054 5.91518 4.31210 0.041128 -0.001511 0.023922
3.42509 1.03156 6.83640 0.006770 0.011490 0.042551
2.26225 1.93050 4.85279 0.010714 -0.011762 0.041618
6.61502 2.34114 3.27402 -0.016877 -0.002839 -0.002519
7.16385 2.83479 5.62202 -0.012447 -0.012208 -0.004396
1.45559 5.44148 6.47340 -0.017378 0.032410 0.033421
3.64374 5.82062 7.57900 -0.042738 0.022437 -0.027332
3.38597 9.26525 5.00591 0.035882 -0.003982 -0.104808
4.70282 6.35695 2.92084 -0.013549 0.017931 -0.042038
5.69044 6.94466 5.10379 0.010541 -0.010755 -0.017731
3.11362 8.76367 5.48930 -0.037827 -0.081474 0.030244
-----------------------------------------------------------------------------------
total drift: -0.017497 -0.011195 -0.007951
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3164796008 eV
energy without entropy= -91.3310749208 energy(sigma->0) = -91.32134471
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.233 2.982 0.004 4.219
3 1.237 2.972 0.005 4.214
4 1.239 2.967 0.006 4.212
5 0.673 0.956 0.307 1.936
6 0.670 0.952 0.308 1.930
7 0.675 0.960 0.305 1.939
8 0.673 0.958 0.307 1.939
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
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 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.367
User time (sec): 158.527
System time (sec): 0.840
Elapsed time (sec): 159.467
Maximum memory used (kb): 888880.
Average memory used (kb): N/A
Minor page faults: 175021
Major page faults: 0
Voluntary context switches: 3039