iterations/neb0_image03_iter247_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 08:02:12
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 0.456 0.268 0.489- 6 1.64 5 1.64
2 0.536 0.494 0.368- 6 1.64 8 1.65
3 0.304 0.353 0.697- 5 1.63 7 1.65
4 0.309 0.620 0.633- 18 0.96 7 1.66
5 0.323 0.240 0.581- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.584 0.350 0.430- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.255 0.505 0.738- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.565 0.657 0.362- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.341 0.109 0.649- 5 1.48
10 0.206 0.239 0.489- 5 1.49
11 0.644 0.269 0.319- 6 1.49
12 0.683 0.375 0.539- 6 1.50
13 0.106 0.506 0.742- 7 1.49
14 0.317 0.538 0.869- 7 1.48
15 0.434 0.724 0.330- 8 1.50
16 0.664 0.686 0.255- 8 1.49
17 0.620 0.707 0.491- 8 1.49
18 0.263 0.632 0.549- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.456017020 0.267511090 0.488985980
0.535710800 0.494289280 0.368131400
0.303647200 0.353028760 0.696951620
0.309122560 0.620355520 0.632511550
0.323422650 0.239655370 0.581230660
0.584217520 0.350147980 0.429813040
0.254634240 0.504634480 0.738476530
0.564829930 0.656976050 0.361901590
0.341179340 0.108945180 0.648735930
0.206389020 0.239454730 0.489315570
0.643733980 0.268951710 0.319487770
0.683281930 0.375232580 0.539451260
0.106053120 0.506127050 0.741854320
0.316939760 0.537796980 0.868633240
0.434486910 0.724003970 0.330311840
0.664221210 0.686045420 0.254720600
0.619653870 0.707272260 0.491365780
0.262545100 0.632089660 0.549178940
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)
0.45601702 0.26751109 0.48898598
0.53571080 0.49428928 0.36813140
0.30364720 0.35302876 0.69695162
0.30912256 0.62035552 0.63251155
0.32342265 0.23965537 0.58123066
0.58421752 0.35014798 0.42981304
0.25463424 0.50463448 0.73847653
0.56482993 0.65697605 0.36190159
0.34117934 0.10894518 0.64873593
0.20638902 0.23945473 0.48931557
0.64373398 0.26895171 0.31948777
0.68328193 0.37523258 0.53945126
0.10605312 0.50612705 0.74185432
0.31693976 0.53779698 0.86863324
0.43448691 0.72400397 0.33031184
0.66422121 0.68604542 0.25472060
0.61965387 0.70727226 0.49136578
0.26254510 0.63208966 0.54917894
position of ions in cartesian coordinates (Angst):
4.56017020 2.67511090 4.88985980
5.35710800 4.94289280 3.68131400
3.03647200 3.53028760 6.96951620
3.09122560 6.20355520 6.32511550
3.23422650 2.39655370 5.81230660
5.84217520 3.50147980 4.29813040
2.54634240 5.04634480 7.38476530
5.64829930 6.56976050 3.61901590
3.41179340 1.08945180 6.48735930
2.06389020 2.39454730 4.89315570
6.43733980 2.68951710 3.19487770
6.83281930 3.75232580 5.39451260
1.06053120 5.06127050 7.41854320
3.16939760 5.37796980 8.68633240
4.34486910 7.24003970 3.30311840
6.64221210 6.86045420 2.54720600
6.19653870 7.07272260 4.91365780
2.62545100 6.32089660 5.49178940
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3633217E+03 (-0.1432523E+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 = 843.37875960
-Hartree energ DENC = -2637.80604739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78613921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01183297
eigenvalues EBANDS = -274.77380639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.32169600 eV
energy without entropy = 363.30986303 energy(sigma->0) = 363.31775167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623555E+03 (-0.3520825E+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 = 843.37875960
-Hartree energ DENC = -2637.80604739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78613921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00229034
eigenvalues EBANDS = -637.11977198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.96618777 eV
energy without entropy = 0.96389744 energy(sigma->0) = 0.96542433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9707159E+02 (-0.9676245E+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 = 843.37875960
-Hartree energ DENC = -2637.80604739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78613921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02199124
eigenvalues EBANDS = -734.21106019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.10539954 eV
energy without entropy = -96.12739078 energy(sigma->0) = -96.11272995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4207201E+01 (-0.4196976E+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 = 843.37875960
-Hartree energ DENC = -2637.80604739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78613921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02593437
eigenvalues EBANDS = -738.42220390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31260013 eV
energy without entropy = -100.33853449 energy(sigma->0) = -100.32124491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8206539E-01 (-0.8203777E-01)
number of electron 50.0000004 magnetization
augmentation part 2.6775129 magnetization
Broyden mixing:
rms(total) = 0.22251E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2637.80604739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78613921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02563639
eigenvalues EBANDS = -738.50397132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39466551 eV
energy without entropy = -100.42030190 energy(sigma->0) = -100.40321098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8675919E+01 (-0.3137338E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1126113 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2741.46405095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57148468
PAW double counting = 3105.65565713 -3044.07637217
entropy T*S EENTRO = 0.02492121
eigenvalues EBANDS = -631.44429717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71874647 eV
energy without entropy = -91.74366769 energy(sigma->0) = -91.72705354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8378046E+00 (-0.1798570E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0267163 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1334 1.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2767.82765479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66911305
PAW double counting = 4726.16350433 -4664.69332621
entropy T*S EENTRO = 0.02422710
eigenvalues EBANDS = -606.23071613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88094186 eV
energy without entropy = -90.90516896 energy(sigma->0) = -90.88901756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3922472E+00 (-0.5559540E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0484898 magnetization
Broyden mixing:
rms(total) = 0.16923E+00 rms(broyden)= 0.16921E+00
rms(prec ) = 0.23211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1940 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2783.18313519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92701453
PAW double counting = 5441.65095976 -5380.18653335
entropy T*S EENTRO = 0.02365682
eigenvalues EBANDS = -591.73456806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48869469 eV
energy without entropy = -90.51235152 energy(sigma->0) = -90.49658030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9196049E-01 (-0.1330534E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0522223 magnetization
Broyden mixing:
rms(total) = 0.43581E-01 rms(broyden)= 0.43560E-01
rms(prec ) = 0.88486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
2.3914 1.1073 1.1073 1.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2799.31262675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96079193
PAW double counting = 5744.98237126 -5683.57239463
entropy T*S EENTRO = 0.02303379
eigenvalues EBANDS = -576.49182059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39673421 eV
energy without entropy = -90.41976799 energy(sigma->0) = -90.40441214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6538222E-02 (-0.5023769E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0413414 magnetization
Broyden mixing:
rms(total) = 0.34007E-01 rms(broyden)= 0.33991E-01
rms(prec ) = 0.58241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.2047 2.2047 0.9275 1.1321 1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2808.05900373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33415667
PAW double counting = 5781.81419606 -5720.41948575
entropy T*S EENTRO = 0.02220835
eigenvalues EBANDS = -568.09617838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39019599 eV
energy without entropy = -90.41240434 energy(sigma->0) = -90.39759877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4692660E-02 (-0.1019595E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0462701 magnetization
Broyden mixing:
rms(total) = 0.11967E-01 rms(broyden)= 0.11960E-01
rms(prec ) = 0.33021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
2.6577 2.1331 1.0617 1.0617 1.1534 1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2808.73511804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25503432
PAW double counting = 5721.00940371 -5659.57602366
entropy T*S EENTRO = 0.02234433
eigenvalues EBANDS = -567.38444010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39488865 eV
energy without entropy = -90.41723297 energy(sigma->0) = -90.40233676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2920757E-02 (-0.5093390E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0474431 magnetization
Broyden mixing:
rms(total) = 0.12497E-01 rms(broyden)= 0.12493E-01
rms(prec ) = 0.23688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
2.7287 2.7287 1.1930 1.1930 0.9737 1.0613 1.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2811.69761783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35545788
PAW double counting = 5728.91678007 -5667.47692887
entropy T*S EENTRO = 0.02212519
eigenvalues EBANDS = -564.53153664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39780940 eV
energy without entropy = -90.41993459 energy(sigma->0) = -90.40518447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3967244E-02 (-0.1924947E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0463063 magnetization
Broyden mixing:
rms(total) = 0.86086E-02 rms(broyden)= 0.86061E-02
rms(prec ) = 0.14830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
3.4317 2.3123 2.3123 0.9388 1.1026 1.1026 1.0437 1.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2812.91808168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35043757
PAW double counting = 5711.84141341 -5650.39494555
entropy T*S EENTRO = 0.02173689
eigenvalues EBANDS = -563.31624807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40177665 eV
energy without entropy = -90.42351353 energy(sigma->0) = -90.40902228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3122944E-02 (-0.1126930E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0449408 magnetization
Broyden mixing:
rms(total) = 0.59454E-02 rms(broyden)= 0.59438E-02
rms(prec ) = 0.91081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7504
4.4934 2.4668 2.4668 1.1744 1.1744 1.0860 0.9081 0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.26834431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39570307
PAW double counting = 5728.03653485 -5666.59082892
entropy T*S EENTRO = 0.02156943
eigenvalues EBANDS = -562.01344449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40489959 eV
energy without entropy = -90.42646902 energy(sigma->0) = -90.41208940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2067344E-02 (-0.3392832E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0447024 magnetization
Broyden mixing:
rms(total) = 0.32562E-02 rms(broyden)= 0.32553E-02
rms(prec ) = 0.53255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8754
5.7207 2.7140 2.2395 1.7888 1.0556 1.0556 1.1352 1.1352 0.9508 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.62684831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39693830
PAW double counting = 5723.73272903 -5662.28803462
entropy T*S EENTRO = 0.02158110
eigenvalues EBANDS = -561.65724322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40696693 eV
energy without entropy = -90.42854804 energy(sigma->0) = -90.41416063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1519822E-02 (-0.4099956E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0460307 magnetization
Broyden mixing:
rms(total) = 0.25507E-02 rms(broyden)= 0.25486E-02
rms(prec ) = 0.37028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
6.0150 2.9980 2.5896 1.6157 1.6157 1.0724 1.0724 1.1382 1.1382 0.9357
0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.50155413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38045724
PAW double counting = 5718.91611090 -5657.46900218
entropy T*S EENTRO = 0.02161281
eigenvalues EBANDS = -561.77002220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40848676 eV
energy without entropy = -90.43009956 energy(sigma->0) = -90.41569103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.7738344E-03 (-0.1404928E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0455880 magnetization
Broyden mixing:
rms(total) = 0.10666E-02 rms(broyden)= 0.10658E-02
rms(prec ) = 0.14607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
6.3778 3.2909 2.5172 2.3435 1.7037 1.0719 1.0719 1.1304 1.1304 0.9783
0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.60286584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38414683
PAW double counting = 5722.81679993 -5661.37123063
entropy T*S EENTRO = 0.02154311
eigenvalues EBANDS = -561.67156478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40926059 eV
energy without entropy = -90.43080370 energy(sigma->0) = -90.41644163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2668689E-03 (-0.6280960E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0454406 magnetization
Broyden mixing:
rms(total) = 0.98654E-03 rms(broyden)= 0.98608E-03
rms(prec ) = 0.12644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
7.0569 3.8023 2.5891 2.1818 1.4915 1.0817 1.0817 1.1354 1.1354 0.9471
0.9471 1.0173 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.55147767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38062444
PAW double counting = 5722.66289160 -5661.21715178
entropy T*S EENTRO = 0.02151714
eigenvalues EBANDS = -561.71984198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40952746 eV
energy without entropy = -90.43104460 energy(sigma->0) = -90.41669984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4005899E-04 (-0.4067867E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0454716 magnetization
Broyden mixing:
rms(total) = 0.48322E-03 rms(broyden)= 0.48319E-03
rms(prec ) = 0.67257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0093
7.2690 4.1700 2.5697 1.9569 1.7631 1.7631 1.0812 1.0812 1.3512 1.1472
1.1472 1.0210 0.9050 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.54877713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38053796
PAW double counting = 5722.54335459 -5661.09762371
entropy T*S EENTRO = 0.02153168
eigenvalues EBANDS = -561.72250170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40956752 eV
energy without entropy = -90.43109920 energy(sigma->0) = -90.41674474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.8078061E-04 (-0.2994575E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0456898 magnetization
Broyden mixing:
rms(total) = 0.79233E-03 rms(broyden)= 0.79170E-03
rms(prec ) = 0.10069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
7.5945 4.4720 2.6187 2.6187 1.8863 1.5133 1.0930 1.0930 1.1275 1.1275
1.0424 1.0424 0.9196 0.9196 0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.52644579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37946467
PAW double counting = 5721.84544386 -5660.39938091
entropy T*S EENTRO = 0.02155778
eigenvalues EBANDS = -561.74419870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40964830 eV
energy without entropy = -90.43120607 energy(sigma->0) = -90.41683422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1300818E-04 (-0.3143249E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0456468 magnetization
Broyden mixing:
rms(total) = 0.47416E-03 rms(broyden)= 0.47414E-03
rms(prec ) = 0.60054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.7722 4.6463 2.7645 2.5006 1.9854 1.5712 1.0534 1.0534 1.0384 1.0384
1.1306 1.1306 0.9306 0.9306 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.53200510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37993600
PAW double counting = 5722.20813393 -5660.76227996
entropy T*S EENTRO = 0.02154111
eigenvalues EBANDS = -561.73889809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40966131 eV
energy without entropy = -90.43120242 energy(sigma->0) = -90.41684168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4384545E-05 (-0.5132645E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0456468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.37875960
-Hartree energ DENC = -2814.53614107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38019796
PAW double counting = 5722.41081027 -5660.96504503
entropy T*S EENTRO = 0.02152945
eigenvalues EBANDS = -561.73492806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40966569 eV
energy without entropy = -90.43119514 energy(sigma->0) = -90.41684217
--------------------------------------------------------------------------------------------------------
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 -79.6792 2 -79.6067 3 -79.6530 4 -79.6440 5 -93.0703
6 -93.0928 7 -92.9920 8 -92.7242 9 -39.6241 10 -39.6137
11 -39.5766 12 -39.5858 13 -39.6095 14 -39.6627 15 -39.7004
16 -39.6476 17 -39.6238 18 -44.0995
E-fermi : -5.7624 XC(G=0): -2.6710 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2246 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.027 -0.016 0.001 0.034 0.020 -0.002
-16.763 20.570 0.035 0.021 -0.002 -0.044 -0.026 0.002
-0.027 0.035 -10.244 0.026 -0.049 12.653 -0.034 0.065
-0.016 0.021 0.026 -10.257 0.068 -0.034 12.670 -0.091
0.001 -0.002 -0.049 0.068 -10.333 0.065 -0.091 12.772
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0.020 -0.026 -0.034 12.670 -0.091 0.046 -15.571 0.122
-0.002 0.002 0.065 -0.091 12.772 -0.087 0.122 -15.707
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.095 0.054 -0.006 0.038 0.022 -0.002
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0.095 0.088 2.277 -0.051 0.099 0.281 -0.035 0.067
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-0.002 -0.001 0.067 -0.093 0.402 0.019 -0.026 0.075
------------------------ 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 -88.07329 868.48483 62.96511 54.65624 -122.11579 -593.69572
Hartree 682.40482 1333.13358 798.99652 22.83986 -63.07244 -443.88674
E(xc) -204.31273 -203.61481 -204.16212 0.09550 -0.17644 -0.21098
Local -1182.29758 -2763.55270 -1437.45165 -74.26971 176.95822 1033.95628
n-local 15.90691 15.98826 16.86321 -0.10009 -0.10723 0.44550
augment 7.87514 7.04701 6.93277 -0.10293 0.40749 -0.17079
Kinetic 757.73189 731.91759 745.39408 -3.23555 8.19145 3.72153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2317890 -3.0631903 -2.9290308 -0.1166651 0.0852623 0.1590728
in kB -5.1778991 -4.9077740 -4.6928268 -0.1869182 0.1366054 0.2548629
external PRESSURE = -4.9261666 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.151E+03 0.561E+02 0.342E+02 -.162E+03 -.627E+02 -.469E+00 0.112E+02 0.659E+01 0.144E-03 -.390E-03 -.105E-03
-.169E+02 -.426E+02 0.126E+03 0.171E+01 0.392E+02 -.137E+03 0.152E+02 0.344E+01 0.111E+02 0.898E-04 0.129E-03 0.991E-05
0.457E+02 0.797E+02 -.151E+03 -.399E+02 -.863E+02 0.166E+03 -.575E+01 0.678E+01 -.152E+02 -.375E-03 0.312E-04 0.332E-03
-.274E+01 -.178E+03 -.215E+02 0.332E+02 0.195E+03 0.371E+02 -.302E+02 -.178E+02 -.152E+02 0.105E-03 0.814E-03 0.229E-03
0.935E+02 0.145E+03 0.527E+01 -.960E+02 -.148E+03 -.561E+01 0.260E+01 0.257E+01 0.140E+00 -.466E-04 -.402E-05 0.181E-03
-.155E+03 0.666E+02 0.292E+02 0.159E+03 -.673E+02 -.292E+02 -.377E+01 0.648E+00 0.474E-02 0.608E-04 -.155E-03 0.732E-05
0.936E+02 -.470E+02 -.136E+03 -.958E+02 0.487E+02 0.138E+03 0.227E+01 -.158E+01 -.216E+01 -.102E-03 0.146E-03 0.134E-04
-.477E+02 -.141E+03 0.435E+02 0.488E+02 0.144E+03 -.434E+02 -.123E+01 -.329E+01 -.542E-02 -.781E-04 0.224E-03 0.149E-04
0.287E+01 0.458E+02 -.209E+02 -.247E+01 -.487E+02 0.224E+02 -.393E+00 0.285E+01 -.147E+01 -.649E-04 -.141E-03 0.291E-04
0.436E+02 0.162E+02 0.276E+02 -.462E+02 -.162E+02 -.296E+02 0.247E+01 0.201E-01 0.196E+01 -.104E-03 -.292E-04 -.137E-04
-.294E+02 0.287E+02 0.347E+02 0.306E+02 -.304E+02 -.369E+02 -.125E+01 0.171E+01 0.233E+01 0.621E-04 -.886E-04 0.714E-05
-.436E+02 0.144E+01 -.275E+02 0.456E+02 -.975E+00 0.297E+02 -.204E+01 -.514E+00 -.227E+01 0.816E-04 -.208E-04 0.198E-04
0.492E+02 -.568E+01 -.142E+02 -.525E+02 0.570E+01 0.143E+02 0.316E+01 -.370E-01 -.812E-01 -.770E-04 0.311E-04 0.338E-04
-.807E+01 -.140E+02 -.469E+02 0.944E+01 0.147E+02 0.497E+02 -.137E+01 -.731E+00 -.285E+01 -.292E-04 0.710E-04 0.593E-04
0.243E+02 -.297E+02 0.190E+02 -.268E+02 0.311E+02 -.196E+02 0.264E+01 -.137E+01 0.659E+00 -.360E-04 0.102E-03 0.230E-04
-.286E+02 -.189E+02 0.300E+02 0.306E+02 0.196E+02 -.323E+02 -.208E+01 -.611E+00 0.223E+01 0.166E-04 0.804E-04 -.385E-04
-.241E+02 -.271E+02 -.241E+02 0.252E+02 0.282E+02 0.268E+02 -.113E+01 -.105E+01 -.270E+01 -.384E-04 0.768E-04 0.779E-05
0.541E+02 -.318E+02 0.794E+02 -.584E+02 0.331E+02 -.872E+02 0.397E+01 -.125E+01 0.748E+01 0.299E-04 0.728E-04 0.116E-03
-----------------------------------------------------------------------------------------------
0.173E+02 -.101E+01 0.947E+01 0.711E-13 -.156E-12 0.114E-12 -.173E+02 0.998E+00 -.947E+01 -.361E-03 0.949E-03 0.926E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56017 2.67511 4.88986 0.080070 0.028065 -0.000379
5.35711 4.94289 3.68131 0.043324 0.039037 0.003844
3.03647 3.53029 6.96952 -0.000028 0.162826 0.136185
3.09123 6.20356 6.32512 0.221671 -0.153069 0.453977
3.23423 2.39655 5.81231 0.083344 -0.120187 -0.195950
5.84218 3.50148 4.29813 0.088262 0.005849 0.000951
2.54634 5.04634 7.38477 0.082354 0.110621 -0.183730
5.64830 6.56976 3.61902 -0.132543 -0.039910 0.046106
3.41179 1.08945 6.48736 0.000541 -0.052328 0.032701
2.06389 2.39455 4.89316 -0.075197 0.002173 -0.001058
6.43734 2.68952 3.19488 -0.069718 0.046746 0.102673
6.83282 3.75233 5.39451 -0.082064 -0.044137 -0.062195
1.06053 5.06127 7.41854 -0.089459 -0.020476 0.036171
3.16940 5.37797 8.68633 0.001158 0.007930 0.017225
4.34487 7.24004 3.30312 0.132094 -0.021875 0.038893
6.64221 6.86045 2.54721 -0.012064 0.010467 -0.072462
6.19654 7.07272 4.91366 -0.044028 -0.020862 0.001825
2.62545 6.32090 5.49179 -0.227718 0.059130 -0.354775
-----------------------------------------------------------------------------------
total drift: -0.003253 -0.008899 -0.002876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4096656913 eV
energy without entropy= -90.4311951400 energy(sigma->0) = -90.41684217
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.234 2.971 0.005 4.210
3 1.236 2.978 0.005 4.219
4 1.245 2.948 0.011 4.203
5 0.671 0.962 0.314 1.947
6 0.668 0.954 0.309 1.932
7 0.675 0.960 0.297 1.932
8 0.687 0.974 0.200 1.861
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.670
User time (sec): 156.814
System time (sec): 0.856
Elapsed time (sec): 157.877
Maximum memory used (kb): 888224.
Average memory used (kb): N/A
Minor page faults: 177774
Major page faults: 0
Voluntary context switches: 3107