./iterations/neb0_image02_iter238_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 07:36:24
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 0.459 0.262 0.491- 6 1.64 5 1.64
2 0.530 0.491 0.367- 6 1.64 8 1.65
3 0.313 0.356 0.700- 5 1.64 7 1.65
4 0.261 0.609 0.605- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.348 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.245 0.504 0.731- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.559 0.653 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.240 0.497- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.378 0.536- 6 1.49
13 0.099 0.488 0.746- 7 1.49
14 0.312 0.554 0.854- 7 1.49
15 0.435 0.720 0.312- 8 1.49
16 0.671 0.681 0.262- 8 1.49
17 0.597 0.707 0.492- 8 1.50
18 0.341 0.665 0.595- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459263080 0.262160320 0.490887390
0.530243570 0.491048750 0.366806800
0.313342590 0.356476560 0.699527290
0.261369620 0.609033960 0.604687830
0.326899910 0.239386810 0.585045380
0.583671120 0.348389330 0.428357300
0.245461210 0.503720390 0.730761490
0.559477480 0.652922800 0.357410440
0.343422020 0.109291270 0.655587310
0.206785020 0.240344500 0.496551490
0.642553270 0.268077100 0.317901950
0.683190000 0.377529050 0.535885680
0.098633530 0.487886640 0.746466160
0.312245740 0.554110930 0.854045010
0.434812230 0.719902580 0.311546610
0.670973890 0.680692690 0.262384840
0.597239100 0.706689960 0.492060830
0.340502870 0.664854440 0.595144190
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)
0.45926308 0.26216032 0.49088739
0.53024357 0.49104875 0.36680680
0.31334259 0.35647656 0.69952729
0.26136962 0.60903396 0.60468783
0.32689991 0.23938681 0.58504538
0.58367112 0.34838933 0.42835730
0.24546121 0.50372039 0.73076149
0.55947748 0.65292280 0.35741044
0.34342202 0.10929127 0.65558731
0.20678502 0.24034450 0.49655149
0.64255327 0.26807710 0.31790195
0.68319000 0.37752905 0.53588568
0.09863353 0.48788664 0.74646616
0.31224574 0.55411093 0.85404501
0.43481223 0.71990258 0.31154661
0.67097389 0.68069269 0.26238484
0.59723910 0.70668996 0.49206083
0.34050287 0.66485444 0.59514419
position of ions in cartesian coordinates (Angst):
4.59263080 2.62160320 4.90887390
5.30243570 4.91048750 3.66806800
3.13342590 3.56476560 6.99527290
2.61369620 6.09033960 6.04687830
3.26899910 2.39386810 5.85045380
5.83671120 3.48389330 4.28357300
2.45461210 5.03720390 7.30761490
5.59477480 6.52922800 3.57410440
3.43422020 1.09291270 6.55587310
2.06785020 2.40344500 4.96551490
6.42553270 2.68077100 3.17901950
6.83190000 3.77529050 5.35885680
0.98633530 4.87886640 7.46466160
3.12245740 5.54110930 8.54045010
4.34812230 7.19902580 3.11546610
6.70973890 6.80692690 2.62384840
5.97239100 7.06689960 4.92060830
3.40502870 6.64854440 5.95144190
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4062 (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 : 624
total energy-change (2. order) : 0.3660108E+03 (-0.1429415E+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 = 839.93809634
-Hartree energ DENC = -2635.04451172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78923913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00044712
eigenvalues EBANDS = -271.39634682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.01084780 eV
energy without entropy = 366.01129492 energy(sigma->0) = 366.01099684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3657049E+03 (-0.3552237E+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 = 839.93809634
-Hartree energ DENC = -2635.04451172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78923913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00367936
eigenvalues EBANDS = -637.10533256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.30598854 eV
energy without entropy = 0.30230918 energy(sigma->0) = 0.30476208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9597281E+02 (-0.9564379E+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 = 839.93809634
-Hartree energ DENC = -2635.04451172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78923913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02207914
eigenvalues EBANDS = -733.09654597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66682508 eV
energy without entropy = -95.68890423 energy(sigma->0) = -95.67418480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4553351E+01 (-0.4542640E+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 = 839.93809634
-Hartree energ DENC = -2635.04451172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78923913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02735234
eigenvalues EBANDS = -737.65517012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22017605 eV
energy without entropy = -100.24752838 energy(sigma->0) = -100.22929349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9039223E-01 (-0.9035872E-01)
number of electron 50.0000096 magnetization
augmentation part 2.6703782 magnetization
Broyden mixing:
rms(total) = 0.22181E+01 rms(broyden)= 0.22171E+01
rms(prec ) = 0.27299E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2635.04451172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78923913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02703163
eigenvalues EBANDS = -737.74524164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31056827 eV
energy without entropy = -100.33759991 energy(sigma->0) = -100.31957882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8640758E+01 (-0.3094918E+01)
number of electron 50.0000078 magnetization
augmentation part 2.1071950 magnetization
Broyden mixing:
rms(total) = 0.11691E+01 rms(broyden)= 0.11687E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2738.11592874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56102467
PAW double counting = 3100.06715711 -3038.47890569
entropy T*S EENTRO = 0.02328968
eigenvalues EBANDS = -631.29969481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66981024 eV
energy without entropy = -91.69309992 energy(sigma->0) = -91.67757347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8156324E+00 (-0.1816643E+00)
number of electron 50.0000076 magnetization
augmentation part 2.0198503 magnetization
Broyden mixing:
rms(total) = 0.48415E+00 rms(broyden)= 0.48408E+00
rms(prec ) = 0.59038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
1.1438 1.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2764.18423080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64606572
PAW double counting = 4720.12024906 -4658.63945400
entropy T*S EENTRO = 0.02193350
eigenvalues EBANDS = -606.39198887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85417786 eV
energy without entropy = -90.87611136 energy(sigma->0) = -90.86148903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3802031E+00 (-0.5563453E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0434530 magnetization
Broyden mixing:
rms(total) = 0.16917E+00 rms(broyden)= 0.16916E+00
rms(prec ) = 0.22962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.2006 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2778.94300602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87558961
PAW double counting = 5424.84810253 -5363.36658088
entropy T*S EENTRO = 0.02160171
eigenvalues EBANDS = -592.48292930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47397481 eV
energy without entropy = -90.49557652 energy(sigma->0) = -90.48117538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8511964E-01 (-0.1351167E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0466807 magnetization
Broyden mixing:
rms(total) = 0.42823E-01 rms(broyden)= 0.42800E-01
rms(prec ) = 0.84499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
2.4010 1.1048 1.1048 1.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2794.91397337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91301707
PAW double counting = 5734.49473397 -5673.06900498
entropy T*S EENTRO = 0.02134884
eigenvalues EBANDS = -577.40822422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38885516 eV
energy without entropy = -90.41020400 energy(sigma->0) = -90.39597144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4779382E-02 (-0.4861934E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0359118 magnetization
Broyden mixing:
rms(total) = 0.32836E-01 rms(broyden)= 0.32821E-01
rms(prec ) = 0.54483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.2492 2.2492 0.9189 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2803.68550926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28932835
PAW double counting = 5773.86963174 -5712.45869424
entropy T*S EENTRO = 0.02104365
eigenvalues EBANDS = -568.99312355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38407578 eV
energy without entropy = -90.40511943 energy(sigma->0) = -90.39109033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3658270E-02 (-0.7594536E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0389942 magnetization
Broyden mixing:
rms(total) = 0.11982E-01 rms(broyden)= 0.11980E-01
rms(prec ) = 0.31191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.6575 2.0485 1.0742 1.0742 1.2000 1.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2804.17603398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21468995
PAW double counting = 5717.58206318 -5656.13676974
entropy T*S EENTRO = 0.02094937
eigenvalues EBANDS = -568.46588038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38773405 eV
energy without entropy = -90.40868341 energy(sigma->0) = -90.39471717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3033459E-02 (-0.6543390E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0426994 magnetization
Broyden mixing:
rms(total) = 0.13278E-01 rms(broyden)= 0.13270E-01
rms(prec ) = 0.23676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.6367 2.6367 0.9754 1.1433 1.1433 1.0358 1.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2806.62829845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28957445
PAW double counting = 5718.16405219 -5656.70729316
entropy T*S EENTRO = 0.02066449
eigenvalues EBANDS = -566.10271457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39076751 eV
energy without entropy = -90.41143200 energy(sigma->0) = -90.39765567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2664726E-02 (-0.1839166E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0407412 magnetization
Broyden mixing:
rms(total) = 0.81199E-02 rms(broyden)= 0.81179E-02
rms(prec ) = 0.15022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
3.3491 2.5363 2.0318 0.9290 1.0789 1.0789 1.0594 1.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2807.66170593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28671871
PAW double counting = 5702.07684460 -5640.61775271
entropy T*S EENTRO = 0.02064651
eigenvalues EBANDS = -565.07143096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39343223 eV
energy without entropy = -90.41407874 energy(sigma->0) = -90.40031440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3089516E-02 (-0.1297643E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0394374 magnetization
Broyden mixing:
rms(total) = 0.68548E-02 rms(broyden)= 0.68525E-02
rms(prec ) = 0.10102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
4.2335 2.4415 2.4415 1.1558 1.1558 1.0592 0.8890 0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.14829552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32817311
PAW double counting = 5713.39386276 -5651.93486406
entropy T*S EENTRO = 0.02052543
eigenvalues EBANDS = -563.62917101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39652175 eV
energy without entropy = -90.41704718 energy(sigma->0) = -90.40336356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1815675E-02 (-0.3206284E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0386986 magnetization
Broyden mixing:
rms(total) = 0.50474E-02 rms(broyden)= 0.50467E-02
rms(prec ) = 0.72850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
5.1578 2.6619 2.4161 1.4801 1.0555 1.0555 1.0754 1.0754 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.63412619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33984898
PAW double counting = 5715.30056634 -5653.84355540
entropy T*S EENTRO = 0.02045248
eigenvalues EBANDS = -563.15477117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39833743 eV
energy without entropy = -90.41878990 energy(sigma->0) = -90.40515492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1458880E-02 (-0.9785619E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0409683 magnetization
Broyden mixing:
rms(total) = 0.39787E-02 rms(broyden)= 0.39734E-02
rms(prec ) = 0.54127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
5.8670 2.7830 2.5639 1.7565 1.0194 1.0194 1.1274 1.1274 0.9795 0.9795
0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.49967848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32046027
PAW double counting = 5708.29454584 -5646.83293007
entropy T*S EENTRO = 0.02044750
eigenvalues EBANDS = -563.27588890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39979631 eV
energy without entropy = -90.42024381 energy(sigma->0) = -90.40661214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5891884E-03 (-0.1354745E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0406384 magnetization
Broyden mixing:
rms(total) = 0.25414E-02 rms(broyden)= 0.25412E-02
rms(prec ) = 0.32184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
6.1143 2.8622 2.3071 2.0982 1.0464 1.0464 1.1626 1.1626 1.0198 1.0198
0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.57557357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32183812
PAW double counting = 5710.61463644 -5649.15448928
entropy T*S EENTRO = 0.02047345
eigenvalues EBANDS = -563.20051821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40038549 eV
energy without entropy = -90.42085895 energy(sigma->0) = -90.40720998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3028935E-03 (-0.8773841E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0404194 magnetization
Broyden mixing:
rms(total) = 0.79539E-03 rms(broyden)= 0.79377E-03
rms(prec ) = 0.12082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9369
7.0785 3.5389 2.5501 2.2394 1.4799 1.0611 1.0611 1.1554 1.1554 1.0311
1.0311 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.53030732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31854064
PAW double counting = 5711.45320067 -5649.99275506
entropy T*S EENTRO = 0.02045252
eigenvalues EBANDS = -563.24306736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40068839 eV
energy without entropy = -90.42114091 energy(sigma->0) = -90.40750589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.1918870E-03 (-0.3360720E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0400921 magnetization
Broyden mixing:
rms(total) = 0.63776E-03 rms(broyden)= 0.63697E-03
rms(prec ) = 0.84858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9124
7.2502 3.9155 2.6018 2.2084 1.6152 1.0631 1.0631 1.0948 1.0948 1.1058
1.1058 0.9634 0.8630 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.57087849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32093118
PAW double counting = 5713.78676608 -5652.32696089
entropy T*S EENTRO = 0.02044369
eigenvalues EBANDS = -563.20442938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40088027 eV
energy without entropy = -90.42132397 energy(sigma->0) = -90.40769484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3742046E-04 (-0.3218326E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0400831 magnetization
Broyden mixing:
rms(total) = 0.53705E-03 rms(broyden)= 0.53701E-03
rms(prec ) = 0.69134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
7.4618 4.1015 2.5734 2.5734 1.9145 1.0763 1.0763 1.4062 1.1849 1.1849
1.1094 1.1094 0.9378 0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.56121372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32046514
PAW double counting = 5713.32494303 -5651.86503127
entropy T*S EENTRO = 0.02045582
eigenvalues EBANDS = -563.21378423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40091770 eV
energy without entropy = -90.42137351 energy(sigma->0) = -90.40773630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5470076E-04 (-0.1263995E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0401406 magnetization
Broyden mixing:
rms(total) = 0.31782E-03 rms(broyden)= 0.31754E-03
rms(prec ) = 0.40828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
7.6635 4.4584 2.8148 2.8148 2.0451 1.5923 1.0675 1.0675 1.0422 1.0422
1.1028 1.1028 0.9074 0.9074 0.9066 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.53922070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31968288
PAW double counting = 5712.03846617 -5650.57831845
entropy T*S EENTRO = 0.02046593
eigenvalues EBANDS = -563.23529576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40097240 eV
energy without entropy = -90.42143833 energy(sigma->0) = -90.40779437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4558780E-05 (-0.3671828E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0401406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.93809634
-Hartree energ DENC = -2809.54020094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31975746
PAW double counting = 5712.08042023 -5650.62024023
entropy T*S EENTRO = 0.02045456
eigenvalues EBANDS = -563.23441557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40097695 eV
energy without entropy = -90.42143152 energy(sigma->0) = -90.40779514
--------------------------------------------------------------------------------------------------------
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 -79.7057 2 -79.7041 3 -79.6041 4 -79.6578 5 -93.1056
6 -93.1353 7 -92.9581 8 -92.8500 9 -39.6561 10 -39.6218
11 -39.6434 12 -39.6404 13 -39.5502 14 -39.6115 15 -39.8226
16 -39.8064 17 -39.8446 18 -43.9642
E-fermi : -5.8054 XC(G=0): -2.6742 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1934 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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--------------------------------------------------------------------------------------------------------
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
13.685 -16.768 -0.031 -0.015 0.003 0.039 0.019 -0.004
-16.768 20.576 0.040 0.019 -0.004 -0.050 -0.025 0.005
-0.031 0.040 -10.251 0.026 -0.047 12.663 -0.035 0.063
-0.015 0.019 0.026 -10.265 0.069 -0.035 12.682 -0.092
0.003 -0.004 -0.047 0.069 -10.335 0.063 -0.092 12.775
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0.019 -0.025 -0.035 12.682 -0.092 0.047 -15.587 0.124
-0.004 0.005 0.063 -0.092 12.775 -0.084 0.124 -15.713
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.108 0.052 -0.012 0.043 0.021 -0.005
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0.108 0.101 2.276 -0.051 0.094 0.282 -0.035 0.064
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-0.005 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -16.92992 859.26629 -2.40036 8.80349 -167.54322 -602.14307
Hartree 730.84905 1305.51981 773.18532 -28.96588 -96.93983 -427.94971
E(xc) -204.12626 -203.47803 -204.29522 0.19343 -0.18476 -0.32813
Local -1292.15333 -2720.33279 -1362.88249 32.92446 255.97001 1015.53550
n-local 16.79062 16.63956 16.20738 0.23668 -0.31587 -0.28134
augment 7.13331 6.54978 8.04832 -0.76614 0.41858 0.55962
Kinetic 747.54275 725.14557 761.42281 -12.60780 8.62309 14.55095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3607227 -3.1567643 -3.1811963 -0.1817607 0.0279971 -0.0561909
in kB -5.3844737 -5.0576961 -5.0968407 -0.2912129 0.0448563 -0.0900277
external PRESSURE = -5.1796702 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.157E+03 0.522E+02 0.400E+02 -.170E+03 -.584E+02 -.128E+01 0.128E+02 0.622E+01 0.134E-03 -.197E-03 0.595E-03
-.118E+02 -.414E+02 0.125E+03 -.453E+01 0.372E+02 -.135E+03 0.163E+02 0.420E+01 0.104E+02 0.865E-03 0.387E-03 0.234E-03
0.166E+02 0.707E+02 -.163E+03 -.627E+01 -.759E+02 0.180E+03 -.104E+02 0.526E+01 -.166E+02 0.207E-03 -.677E-03 0.668E-03
0.105E+03 -.146E+03 0.521E+02 -.136E+03 0.144E+03 -.730E+02 0.307E+02 0.216E+01 0.208E+02 -.779E-03 0.749E-03 -.286E-03
0.935E+02 0.145E+03 -.664E+00 -.962E+02 -.148E+03 0.441E+00 0.273E+01 0.240E+01 0.206E+00 -.102E-02 -.393E-05 0.146E-02
-.155E+03 0.630E+02 0.312E+02 0.159E+03 -.637E+02 -.312E+02 -.397E+01 0.667E+00 0.490E-01 0.141E-02 -.364E-03 0.151E-03
0.857E+02 -.484E+02 -.140E+03 -.874E+02 0.502E+02 0.142E+03 0.174E+01 -.183E+01 -.227E+01 0.171E-03 0.211E-04 -.586E-03
-.480E+02 -.141E+03 0.457E+02 0.485E+02 0.145E+03 -.459E+02 -.500E+00 -.314E+01 0.166E+00 0.151E-03 0.122E-02 0.317E-04
0.299E+01 0.454E+02 -.221E+02 -.264E+01 -.481E+02 0.236E+02 -.353E+00 0.277E+01 -.151E+01 -.775E-04 -.101E-03 0.125E-03
0.439E+02 0.169E+02 0.264E+02 -.464E+02 -.169E+02 -.282E+02 0.252E+01 -.226E-01 0.188E+01 -.118E-03 -.514E-04 0.105E-03
-.294E+02 0.285E+02 0.351E+02 0.306E+02 -.302E+02 -.375E+02 -.126E+01 0.172E+01 0.238E+01 0.105E-03 -.113E-03 -.439E-04
-.438E+02 -.473E-01 -.271E+02 0.459E+02 0.611E+00 0.293E+02 -.208E+01 -.599E+00 -.225E+01 0.114E-03 -.305E-04 0.879E-04
0.487E+02 -.486E+00 -.181E+02 -.518E+02 0.133E+00 0.184E+02 0.317E+01 0.321E+00 -.330E+00 -.694E-04 -.342E-05 -.257E-05
-.938E+01 -.194E+02 -.447E+02 0.108E+02 0.204E+02 0.473E+02 -.140E+01 -.105E+01 -.262E+01 0.199E-04 0.477E-04 0.413E-04
0.235E+02 -.293E+02 0.218E+02 -.261E+02 0.307E+02 -.228E+02 0.264E+01 -.141E+01 0.981E+00 0.107E-04 0.121E-03 0.196E-04
-.310E+02 -.187E+02 0.275E+02 0.334E+02 0.193E+02 -.295E+02 -.233E+01 -.586E+00 0.199E+01 0.978E-05 0.107E-03 -.282E-04
-.205E+02 -.283E+02 -.250E+02 0.213E+02 0.294E+02 0.278E+02 -.813E+00 -.110E+01 -.271E+01 -.229E-04 0.107E-03 0.509E-04
-.615E+02 -.709E+02 0.617E+01 0.680E+02 0.756E+02 -.709E+01 -.656E+01 -.484E+01 0.101E+01 -.566E-03 -.261E-03 0.882E-04
-----------------------------------------------------------------------------------------------
-.289E+02 -.178E+02 -.179E+02 0.142E-13 -.128E-12 -.249E-13 0.289E+02 0.178E+02 0.179E+02 0.544E-03 0.958E-03 0.271E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59263 2.62160 4.90887 0.048171 0.024113 -0.025737
5.30244 4.91049 3.66807 0.015625 -0.033056 -0.002981
3.13343 3.56477 6.99527 -0.001408 0.052289 -0.039105
2.61370 6.09034 6.04688 0.120069 0.211417 -0.088482
3.26900 2.39387 5.85045 0.025094 0.012736 -0.014878
5.83671 3.48389 4.28357 -0.000123 -0.042016 0.032606
2.45461 5.03720 7.30761 -0.021110 -0.063071 0.051420
5.59477 6.52923 3.57410 0.012766 -0.005286 -0.007768
3.43422 1.09291 6.55587 -0.007953 0.040276 -0.028184
2.06785 2.40344 4.96551 0.016904 -0.018405 0.030796
6.42553 2.68077 3.17902 -0.017802 0.005739 0.034923
6.83190 3.77529 5.35886 -0.023017 -0.034355 -0.010582
0.98634 4.87887 7.46466 0.005344 -0.031051 0.023635
3.12246 5.54111 8.54045 -0.006940 0.020086 -0.026315
4.34812 7.19903 3.11547 -0.025150 0.019538 -0.020272
6.70974 6.80693 2.62385 -0.004439 0.008724 -0.014808
5.97239 7.06690 4.92061 -0.029913 -0.012309 0.018299
3.40503 6.64854 5.95144 -0.106116 -0.155369 0.087433
-----------------------------------------------------------------------------------
total drift: 0.011897 -0.017324 -0.009349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4009769546 eV
energy without entropy= -90.4214315154 energy(sigma->0) = -90.40779514
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.235 2.972 0.005 4.212
3 1.238 2.968 0.005 4.211
4 1.244 2.947 0.010 4.201
5 0.670 0.955 0.307 1.932
6 0.669 0.956 0.309 1.934
7 0.675 0.960 0.299 1.934
8 0.687 0.981 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 159.933
User time (sec): 159.089
System time (sec): 0.844
Elapsed time (sec): 160.310
Maximum memory used (kb): 890420.
Average memory used (kb): N/A
Minor page faults: 154410
Major page faults: 0
Voluntary context switches: 5286