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 2024.09.01 22:41:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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
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
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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.918 0.529 0.107- 19 2.30 14 2.38 3 2.45
2 0.858 0.237 0.425- 4 2.34 20 2.35 13 2.39
3 0.132 0.451 0.199- 17 2.32 8 2.33 7 2.40 1 2.45
4 0.106 0.288 0.339- 18 2.32 2 2.34 7 2.36 8 2.50
5 0.818 0.335 0.024- 14 2.36 23 2.37 10 2.37 7 2.40
6 0.957 0.425 0.521- 8 2.37 11 2.38 13 2.41 24 2.42 9 2.66
7 0.086 0.335 0.139- 4 2.36 21 2.36 5 2.40 3 2.40
8 0.202 0.406 0.392- 3 2.33 6 2.37 22 2.41 4 2.50
9 0.844 0.553 0.508- 11 2.36 27 2.37 6 2.66
10 0.773 0.246 0.880- 28 2.37 5 2.37 12 2.40 31 2.46
11 0.057 0.515 0.649- 25 2.26 9 2.36 6 2.38 16 2.40
12 0.024 0.207 0.769- 26 2.37 10 2.40 15 2.50
13 0.901 0.312 0.596- 31 2.33 2 2.39 6 2.41 15 2.41
14 0.857 0.447 0.950- 32 2.31 16 2.35 5 2.36 1 2.38
15 0.143 0.324 0.737- 29 2.35 16 2.41 13 2.41 12 2.50 26 2.55
16 0.097 0.437 0.817- 14 2.35 30 2.35 11 2.40 15 2.41
17 0.409 0.471 0.120- 19 2.29 3 2.32 30 2.33 23 2.62
18 0.386 0.285 0.420- 20 2.28 4 2.32 29 2.35
19 0.684 0.477 0.201- 17 2.29 1 2.30 24 2.36 23 2.60
20 0.653 0.314 0.345- 18 2.28 23 2.34 2 2.35 24 2.35
21 0.338 0.326 0.014- 7 2.36 23 2.38 26 2.39 30 2.41
22 0.439 0.437 0.527- 25 2.35 24 2.36 8 2.41 29 2.49 27 2.64
23 0.571 0.355 0.150- 20 2.34 5 2.37 21 2.38 19 2.60 17 2.62
24 0.690 0.429 0.401- 20 2.35 22 2.36 19 2.36 6 2.42
25 0.296 0.543 0.539- 35 1.84 11 2.26 22 2.35 27 2.61
26 0.287 0.235 0.873- 12 2.37 28 2.39 21 2.39 15 2.55
27 0.603 0.537 0.642- 35 1.67 9 2.37 32 2.59 25 2.61 22 2.64
28 0.539 0.212 0.751- 10 2.37 26 2.39 31 2.60
29 0.405 0.323 0.625- 15 2.35 18 2.35 31 2.38 22 2.49
30 0.370 0.436 0.916- 32 2.33 17 2.33 16 2.35 21 2.41
31 0.674 0.333 0.734- 13 2.33 32 2.33 29 2.38 10 2.46 28 2.60
32 0.632 0.443 0.809- 14 2.31 30 2.33 31 2.33 27 2.59
33 0.689 0.636 0.744-
34 0.601 0.689 0.460-
35 0.419 0.580 0.667- 27 1.67 25 1.84
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.917551960 0.528690470 0.106976840
0.858044840 0.236931570 0.425485350
0.131844240 0.451407090 0.199178860
0.105500220 0.287982670 0.339094500
0.818339060 0.335442190 0.024430670
0.957202800 0.424758170 0.520530490
0.085946880 0.335207830 0.138944600
0.202016860 0.405904250 0.391535610
0.843941940 0.552522800 0.507558100
0.772679990 0.246264320 0.880314850
0.056553080 0.515002490 0.649358780
0.024338840 0.207180330 0.769328420
0.900520700 0.311693750 0.596238550
0.857325750 0.447442830 0.950291870
0.142986380 0.324131500 0.736723580
0.096918600 0.436927500 0.817022670
0.408681060 0.471101470 0.119973640
0.385869690 0.285283960 0.419533350
0.683593920 0.476548880 0.201170340
0.653444910 0.314450320 0.345289930
0.338105620 0.326080550 0.014271220
0.439337180 0.436998940 0.526526090
0.570838260 0.354910630 0.150462480
0.689811930 0.429252310 0.401338450
0.295595910 0.542585250 0.538634840
0.286513720 0.234814280 0.873185010
0.603032150 0.536579320 0.641899100
0.539389540 0.212269900 0.750955540
0.405442110 0.323303830 0.624966380
0.369578840 0.435519440 0.916413480
0.673732520 0.333301670 0.733711080
0.631931710 0.443284300 0.809269550
0.689015260 0.635940870 0.743643100
0.601231150 0.689223840 0.460198310
0.418602680 0.579732590 0.667436590
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*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= -0.134E-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 = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 37
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91755196 0.52869047 0.10697684
0.85804484 0.23693157 0.42548535
0.13184424 0.45140709 0.19917886
0.10550022 0.28798267 0.33909450
0.81833906 0.33544219 0.02443067
0.95720280 0.42475817 0.52053049
0.08594688 0.33520783 0.13894460
0.20201686 0.40590425 0.39153561
0.84394194 0.55252280 0.50755810
0.77267999 0.24626432 0.88031485
0.05655308 0.51500249 0.64935878
0.02433884 0.20718033 0.76932842
0.90052070 0.31169375 0.59623855
0.85732575 0.44744283 0.95029187
0.14298638 0.32413150 0.73672358
0.09691860 0.43692750 0.81702267
0.40868106 0.47110147 0.11997364
0.38586969 0.28528396 0.41953335
0.68359392 0.47654888 0.20117034
0.65344491 0.31445032 0.34528993
0.33810562 0.32608055 0.01427122
0.43933718 0.43699894 0.52652609
0.57083826 0.35491063 0.15046248
0.68981193 0.42925231 0.40133845
0.29559591 0.54258525 0.53863484
0.28651372 0.23481428 0.87318501
0.60303215 0.53657932 0.64189910
0.53938954 0.21226990 0.75095554
0.40544211 0.32330383 0.62496638
0.36957884 0.43551944 0.91641348
0.67373252 0.33330167 0.73371108
0.63193171 0.44328430 0.80926955
0.68901526 0.63594087 0.74364310
0.60123115 0.68922384 0.46019831
0.41860268 0.57973259 0.66743659
position of ions in cartesian coordinates (Angst):
7.03129242 10.39569358 1.15933583
6.57528341 4.65880915 4.61109536
1.01033560 8.87606275 2.15855309
0.80845874 5.66263204 3.67485526
6.27101405 6.59583333 0.26476152
7.33514078 8.35206237 5.64112426
0.65861954 6.59122508 1.50577876
1.54807540 7.98133586 4.24317320
6.46721148 10.86431107 5.50053909
5.92112403 4.84231995 9.54020091
0.43337191 10.12654546 7.03726993
0.18651096 4.07380755 8.33741211
6.90078018 6.12886538 6.46159219
6.56977295 8.79811311 10.29856007
1.09571893 6.37343010 7.98406498
0.74269692 8.59134913 8.85428710
3.13176383 9.26331531 1.30018553
2.95695802 5.60956703 4.54659199
5.23844857 9.37042828 2.18013528
5.00741369 6.18306809 3.74199675
2.59093718 6.41175446 0.15466092
3.36668474 8.59275386 5.70610013
4.37439067 6.97864321 1.63060102
5.28609780 8.44043110 4.34940913
2.26518102 10.66890803 5.83732581
2.19558329 4.61717667 9.46293298
4.62109567 10.55081283 6.95642744
4.13339598 4.17388427 8.13830044
3.10694343 6.35715554 6.77292315
2.83211961 8.56366230 9.93141115
5.16287967 6.55374407 7.95141774
4.84255589 8.71634352 8.77026452
5.27999284 12.50456892 8.05905362
4.60729443 13.55227729 4.98728874
3.20779420 11.39933989 7.23318386
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 254501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 1456 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5936141E+03 (-0.3885280E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12343.89910218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.96214916
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00473237
eigenvalues EBANDS = -191.03272488
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 593.61405678 eV
energy without entropy = 593.61878914 energy(sigma->0) = 593.61563423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.6839383E+03 (-0.6489972E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12343.89910218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.96214916
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01172827
eigenvalues EBANDS = -874.96407711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32429137 eV
energy without entropy = -90.31256309 energy(sigma->0) = -90.32038194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.7293370E+02 (-0.7117840E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12343.89910218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.96214916
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00931868
eigenvalues EBANDS = -947.90018178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.25798644 eV
energy without entropy = -163.24866776 energy(sigma->0) = -163.25488022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.3003351E+01 (-0.2982396E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12343.89910218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.96214916
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00761012
eigenvalues EBANDS = -950.90524121
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.26133731 eV
energy without entropy = -166.25372719 energy(sigma->0) = -166.25880060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2343
total energy-change (2. order) :-0.1433562E+00 (-0.1432698E+00)
number of electron 136.0000028 magnetization 30.4840466
augmentation part -6.9620025 magnetization 25.9851354
Broyden mixing:
rms(total) = 0.24693E+01 rms(broyden)= 0.24691E+01
rms(prec ) = 0.25746E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12343.89910218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.96214916
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00757051
eigenvalues EBANDS = -951.04863705
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.40469355 eV
energy without entropy = -166.39712303 energy(sigma->0) = -166.40217004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.2316085E+02 (-0.5301898E+01)
number of electron 136.0000023 magnetization 25.3477386
augmentation part -7.0362040 magnetization 20.4422168
Broyden mixing:
rms(total) = 0.15437E+01 rms(broyden)= 0.15436E+01
rms(prec ) = 0.16018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12431.34187322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.04129559
PAW double counting = 6129.50794884 -5569.82620851
entropy T*S EENTRO = -0.01252385
eigenvalues EBANDS = -855.67237880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.24384628 eV
energy without entropy = -143.23132243 energy(sigma->0) = -143.23967166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) : 0.4013486E+01 (-0.1664272E+01)
number of electron 136.0000020 magnetization 21.4517720
augmentation part -7.1338714 magnetization 16.5566201
Broyden mixing:
rms(total) = 0.10339E+01 rms(broyden)= 0.10337E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.5891 0.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12499.25484171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.16430251
PAW double counting = 9667.31987490 -9108.81682357
entropy T*S EENTRO = -0.00750963
eigenvalues EBANDS = -788.44924274
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.23036040 eV
energy without entropy = -139.22285077 energy(sigma->0) = -139.22785719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.4798921E+00 (-0.2734341E+00)
number of electron 136.0000021 magnetization 16.9214928
augmentation part -7.0652875 magnetization 12.1936779
Broyden mixing:
rms(total) = 0.69140E+00 rms(broyden)= 0.69138E+00
rms(prec ) = 0.70224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.2762 1.0115 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12529.61438551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.71741626
PAW double counting = 11654.65869509 -11096.52898455
entropy T*S EENTRO = -0.00853778
eigenvalues EBANDS = -758.64210839
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.71025255 eV
energy without entropy = -139.70171477 energy(sigma->0) = -139.70740662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4100967E+01 (-0.2659693E+00)
number of electron 136.0000023 magnetization 14.8012642
augmentation part -6.9582616 magnetization 10.6509485
Broyden mixing:
rms(total) = 0.53561E+00 rms(broyden)= 0.53555E+00
rms(prec ) = 0.54680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.5084 0.9476 0.7055 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12559.37136618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.93015673
PAW double counting = 13022.73725867 -12464.73987438
entropy T*S EENTRO = -0.00728940
eigenvalues EBANDS = -731.64227605
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.81121922 eV
energy without entropy = -143.80392982 energy(sigma->0) = -143.80878942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.3398069E+01 (-0.8388599E-01)
number of electron 136.0000023 magnetization 9.2285385
augmentation part -6.9592133 magnetization 5.4190166
Broyden mixing:
rms(total) = 0.42833E+00 rms(broyden)= 0.42832E+00
rms(prec ) = 0.43263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
2.9483 1.2079 1.2079 0.7659 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12574.35563962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.45633636
PAW double counting = 13326.44124689 -12768.59757184
entropy T*S EENTRO = -0.01008852
eigenvalues EBANDS = -718.37338385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.20928844 eV
energy without entropy = -147.19919992 energy(sigma->0) = -147.20592560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) :-0.9839628E+01 (-0.7468414E+00)
number of electron 136.0000021 magnetization 6.4549026
augmentation part -6.9934360 magnetization 3.7246659
Broyden mixing:
rms(total) = 0.34935E+00 rms(broyden)= 0.34927E+00
rms(prec ) = 0.37027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
3.9040 1.9706 0.8416 0.7401 0.7401 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12596.73516920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.73070079
PAW double counting = 13486.47997515 -12928.44603191
entropy T*S EENTRO = 0.00046090
eigenvalues EBANDS = -700.75993516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.04891616 eV
energy without entropy = -157.04937706 energy(sigma->0) = -157.04906980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.4878440E+01 (-0.3468328E+00)
number of electron 136.0000021 magnetization 4.6753422
augmentation part -6.9809533 magnetization 2.4665934
Broyden mixing:
rms(total) = 0.26226E+00 rms(broyden)= 0.26224E+00
rms(prec ) = 0.28519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
4.6376 2.4096 0.9204 0.9204 0.8995 0.6176 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12595.79412353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.94691108
PAW double counting = 13190.99414382 -12632.78252049
entropy T*S EENTRO = 0.01273166
eigenvalues EBANDS = -703.55316163
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.92735640 eV
energy without entropy = -161.94008806 energy(sigma->0) = -161.93160029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.3417439E+01 (-0.3423109E+00)
number of electron 136.0000023 magnetization 3.5342487
augmentation part -6.9365819 magnetization 1.5479627
Broyden mixing:
rms(total) = 0.12730E+00 rms(broyden)= 0.12721E+00
rms(prec ) = 0.14485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
5.8078 2.5848 0.9325 0.9325 1.0049 1.0049 0.6158 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12585.20584017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.52478475
PAW double counting = 12739.83851046 -12181.42239334
entropy T*S EENTRO = 0.02842159
eigenvalues EBANDS = -715.20119383
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.34479519 eV
energy without entropy = -165.37321678 energy(sigma->0) = -165.35426905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1602644E+01 (-0.1402328E+00)
number of electron 136.0000023 magnetization 3.0900677
augmentation part -6.9271545 magnetization 1.1275215
Broyden mixing:
rms(total) = 0.86961E-01 rms(broyden)= 0.86941E-01
rms(prec ) = 0.10351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
6.3900 2.5575 1.6041 0.9245 0.9245 0.8932 0.6162 0.6648 0.6648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12574.70204701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.75537749
PAW double counting = 12595.49753926 -12037.04328553
entropy T*S EENTRO = 0.02991780
eigenvalues EBANDS = -726.11667148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.94743961 eV
energy without entropy = -166.97735740 energy(sigma->0) = -166.95741220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.6934444E+00 (-0.4112830E-01)
number of electron 136.0000022 magnetization 2.8869245
augmentation part -6.9317811 magnetization 0.9435715
Broyden mixing:
rms(total) = 0.72372E-01 rms(broyden)= 0.72361E-01
rms(prec ) = 0.90308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
6.4738 2.6172 1.6407 0.9457 0.9457 0.9420 0.7815 0.7815 0.5941 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12566.83117807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.40908150
PAW double counting = 12587.38507690 -12028.92820754
entropy T*S EENTRO = 0.01510153
eigenvalues EBANDS = -734.01508019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.64088401 eV
energy without entropy = -167.65598554 energy(sigma->0) = -167.64591785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.3695564E+00 (-0.1863761E-01)
number of electron 136.0000022 magnetization 2.9127288
augmentation part -6.9326541 magnetization 1.0700150
Broyden mixing:
rms(total) = 0.82635E-01 rms(broyden)= 0.82609E-01
rms(prec ) = 0.10692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
6.4808 2.6227 1.6799 0.9460 0.9460 0.9787 0.7853 0.7853 0.6009 0.6009
0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12560.30692280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83716605
PAW double counting = 12564.72111996 -12006.26018787
entropy T*S EENTRO = 0.00123284
eigenvalues EBANDS = -740.47100136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.01044042 eV
energy without entropy = -168.01167326 energy(sigma->0) = -168.01085137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) : 0.4890600E-01 (-0.1356393E-01)
number of electron 136.0000022 magnetization 2.6222708
augmentation part -6.9350316 magnetization 0.7032580
Broyden mixing:
rms(total) = 0.60760E-01 rms(broyden)= 0.60753E-01
rms(prec ) = 0.78881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
6.6486 2.8702 1.9211 0.7021 0.9849 0.9849 1.0125 0.9472 0.9472 0.6073
0.6460 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12561.31813976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80831162
PAW double counting = 12563.27027679 -12004.81033714
entropy T*S EENTRO = 0.01034306
eigenvalues EBANDS = -739.44785062
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.96153442 eV
energy without entropy = -167.97187749 energy(sigma->0) = -167.96498211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) :-0.2095679E+00 (-0.2421366E-01)
number of electron 136.0000022 magnetization 2.3942082
augmentation part -6.9408134 magnetization 0.4406694
Broyden mixing:
rms(total) = 0.37706E-01 rms(broyden)= 0.37686E-01
rms(prec ) = 0.46013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
6.9630 2.8841 2.2003 0.7025 0.9626 0.9626 1.0878 1.0878 0.9426 0.7606
0.5999 0.5999 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12553.41236949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.21243427
PAW double counting = 12528.34639920 -11969.89672633
entropy T*S EENTRO = 0.02310289
eigenvalues EBANDS = -747.16155921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.17110235 eV
energy without entropy = -168.19420524 energy(sigma->0) = -168.17880332
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----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.2591314E+00 (-0.1233935E-01)
number of electron 136.0000022 magnetization 2.2602479
augmentation part -6.9442002 magnetization 0.3997386
Broyden mixing:
rms(total) = 0.49428E-01 rms(broyden)= 0.49423E-01
rms(prec ) = 0.63903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
7.0851 2.7497 2.5574 0.7783 1.2874 1.2874 0.9573 0.9573 0.8246 0.8246
0.6541 0.6541 0.6142 0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9052.05469716
-Hartree energ DENC = -12550.40351181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.42348008
PAW double counting = 12550.84151545 -11992.40794731
entropy T*S EENTRO = 0.00827923
eigenvalues EBANDS = -750.18757413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.43023380 eV
energy without entropy = -168.43851303 energy(sigma->0) = -168.43299354
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----------------------------------------- Iteration 1( 20) ---------------------------------------