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 22:41:06
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 0.930 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.851 0.234 0.428- 4 2.33 13 2.38 20 2.40
3 0.136 0.448 0.198- 8 2.30 17 2.34 7 2.39 1 2.42
4 0.095 0.283 0.335- 18 2.28 2 2.33 7 2.36 8 2.63
5 0.817 0.333 0.026- 23 2.33 14 2.34 7 2.36 10 2.38
6 0.959 0.422 0.519- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.61
7 0.082 0.333 0.138- 21 2.35 4 2.36 5 2.36 3 2.39
8 0.200 0.407 0.391- 3 2.30 6 2.33 22 2.35 4 2.63 18 2.64
9 0.833 0.545 0.519- 27 2.37 11 2.38 6 2.61
10 0.772 0.244 0.882- 5 2.38 28 2.38 12 2.40 31 2.46
11 0.064 0.512 0.652- 16 2.35 9 2.38 25 2.38 6 2.41
12 0.016 0.206 0.762- 26 2.35 10 2.40 15 2.51
13 0.901 0.311 0.593- 31 2.32 6 2.37 2 2.38 15 2.41
14 0.863 0.444 0.955- 5 2.34 16 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.34 16 2.39 13 2.41 12 2.51 26 2.52
16 0.098 0.435 0.818- 14 2.34 11 2.35 30 2.36 15 2.39
17 0.420 0.463 0.123- 19 2.30 30 2.34 3 2.34 23 2.54
18 0.366 0.291 0.421- 4 2.28 29 2.32 20 2.34 8 2.64
19 0.690 0.483 0.207- 17 2.30 1 2.31 24 2.34
20 0.644 0.311 0.339- 23 2.32 18 2.34 2 2.40 24 2.50
21 0.329 0.318 0.012- 7 2.35 26 2.36 23 2.36 30 2.39
22 0.434 0.438 0.520- 8 2.35 24 2.38 27 2.45 29 2.47 25 2.52
23 0.564 0.347 0.144- 20 2.32 5 2.33 21 2.36 17 2.54
24 0.695 0.431 0.401- 19 2.34 22 2.38 6 2.40 20 2.50
25 0.311 0.556 0.547- 35 1.82 11 2.38 22 2.52 27 2.59
26 0.276 0.231 0.866- 12 2.35 21 2.36 28 2.40 15 2.52
27 0.598 0.517 0.651- 35 1.66 9 2.37 32 2.37 22 2.45 25 2.59
28 0.539 0.209 0.752- 10 2.38 26 2.40 31 2.53
29 0.398 0.327 0.624- 18 2.32 15 2.34 31 2.38 22 2.47
30 0.369 0.427 0.920- 32 2.33 17 2.34 16 2.36 21 2.39
31 0.671 0.327 0.729- 13 2.32 32 2.38 29 2.38 10 2.46 28 2.53
32 0.632 0.437 0.813- 30 2.33 14 2.35 27 2.37 31 2.38
33 0.649 0.698 0.625- 34 0.74
34 0.660 0.710 0.561- 33 0.74
35 0.456 0.579 0.673- 27 1.66 25 1.82
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)
0.930193300 0.527766980 0.108165880
0.851467860 0.233597130 0.427867910
0.136124990 0.448412280 0.197558570
0.094891460 0.283422720 0.335100400
0.817439940 0.333374470 0.026410040
0.958938420 0.421884060 0.519485420
0.081834350 0.333270300 0.137627160
0.199512520 0.407306320 0.390943830
0.833296950 0.545443740 0.519389220
0.772104110 0.243864590 0.882467890
0.063774650 0.511545980 0.652461040
0.015665600 0.205542270 0.762449980
0.901204330 0.310687730 0.593457000
0.862824540 0.444264530 0.955419900
0.138517900 0.323279080 0.736898560
0.097561180 0.435083310 0.817979050
0.419752760 0.462895120 0.122558330
0.365928330 0.290667360 0.421132660
0.689687400 0.483083830 0.207363020
0.643530110 0.310514670 0.338980150
0.329387820 0.317932640 0.012097740
0.433802850 0.437896780 0.519931570
0.564193840 0.346980730 0.143525500
0.694918140 0.431032770 0.401274300
0.310594420 0.555927740 0.547026670
0.276069000 0.231416730 0.866173920
0.598431580 0.516642420 0.651091090
0.538917870 0.209363530 0.751755190
0.398109020 0.326988340 0.623901220
0.368914380 0.427258400 0.920146680
0.670754010 0.326817480 0.728885660
0.631900000 0.437220630 0.813449080
0.649437020 0.698420690 0.625216880
0.660123560 0.709840130 0.560854570
0.455656040 0.579026640 0.672846140
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)
0.93019330 0.52776698 0.10816588
0.85146786 0.23359713 0.42786791
0.13612499 0.44841228 0.19755857
0.09489146 0.28342272 0.33510040
0.81743994 0.33337447 0.02641004
0.95893842 0.42188406 0.51948542
0.08183435 0.33327030 0.13762716
0.19951252 0.40730632 0.39094383
0.83329695 0.54544374 0.51938922
0.77210411 0.24386459 0.88246789
0.06377465 0.51154598 0.65246104
0.01566560 0.20554227 0.76244998
0.90120433 0.31068773 0.59345700
0.86282454 0.44426453 0.95541990
0.13851790 0.32327908 0.73689856
0.09756118 0.43508331 0.81797905
0.41975276 0.46289512 0.12255833
0.36592833 0.29066736 0.42113266
0.68968740 0.48308383 0.20736302
0.64353011 0.31051467 0.33898015
0.32938782 0.31793264 0.01209774
0.43380285 0.43789678 0.51993157
0.56419384 0.34698073 0.14352550
0.69491814 0.43103277 0.40127430
0.31059442 0.55592774 0.54702667
0.27606900 0.23141673 0.86617392
0.59843158 0.51664242 0.65109109
0.53891787 0.20936353 0.75175519
0.39810902 0.32698834 0.62390122
0.36891438 0.42725840 0.92014668
0.67075401 0.32681748 0.72888566
0.63190000 0.43722063 0.81344908
0.64943702 0.69842069 0.62521688
0.66012356 0.70984013 0.56085457
0.45565604 0.57902664 0.67284614
position of ions in cartesian coordinates (Angst):
7.12816428 10.37753490 1.17222176
6.52488336 4.59324373 4.63691579
1.04313941 8.81717550 2.14099359
0.72716275 5.57296929 3.63157016
6.26412400 6.55517554 0.28621247
7.34844101 8.29554846 5.62979856
0.62710481 6.55312724 1.49150132
1.52888439 8.00890490 4.23675993
6.38563786 10.72511480 5.62875602
5.91671101 4.79513382 9.56353397
0.48871152 10.05857976 7.07088993
0.12004706 4.04159821 8.26286867
6.90601890 6.10908390 6.43144781
6.61191073 8.73561788 10.35413387
1.06147652 6.35666888 7.98596129
0.74762108 8.55508663 8.86465164
3.21660738 9.10195303 1.32819649
2.80414539 5.71542137 4.56392413
5.28514351 9.49892566 2.24724696
4.93143559 6.10568101 3.67361602
2.52413180 6.25154129 0.13110635
3.32427462 8.61040817 5.63463361
4.32347382 6.82271679 1.55542316
5.32522720 8.47544046 4.34871392
2.38011610 10.93126274 5.92827025
2.11554435 4.55037030 9.38695198
4.58584104 10.15879157 7.05604343
4.12978153 4.11673603 8.14696645
3.05074923 6.42960443 6.76137974
2.82702779 8.40122465 9.97186881
5.14005505 6.42624479 7.89912341
4.84231289 8.59711297 8.81555918
4.97670083 13.73311587 6.77563788
5.05859285 13.95765746 6.07812680
3.49173780 11.38545872 7.29180856
--------------------------------------------------------------------------------------------------------
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 254499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. 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 1357
Maximum index for augmentation-charges 1477 (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) : 0.5974057E+03 (-0.3890249E+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 = 8972.28214210
-Hartree energ DENC = -12255.86728471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32005769
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00701780
eigenvalues EBANDS = -196.14018111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.40566900 eV
energy without entropy = 597.41268679 energy(sigma->0) = 597.40800826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6863508E+03 (-0.6517733E+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 = 8972.28214210
-Hartree energ DENC = -12255.86728471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32005769
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00223281
eigenvalues EBANDS = -882.50024567
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94514496 eV
energy without entropy = -88.94737777 energy(sigma->0) = -88.94588923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7338492E+02 (-0.7160931E+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 = 8972.28214210
-Hartree energ DENC = -12255.86728471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32005769
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02228508
eigenvalues EBANDS = -955.86064401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.33006119 eV
energy without entropy = -162.30777611 energy(sigma->0) = -162.32263283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.3044092E+01 (-0.3023998E+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 = 8972.28214210
-Hartree energ DENC = -12255.86728471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32005769
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02261933
eigenvalues EBANDS = -958.90440179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.37415321 eV
energy without entropy = -165.35153389 energy(sigma->0) = -165.36661344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1536251E+00 (-0.1535419E+00)
number of electron 135.9999997 magnetization 30.3023670
augmentation part -6.9872853 magnetization 27.0384985
Broyden mixing:
rms(total) = 0.25287E+01 rms(broyden)= 0.25285E+01
rms(prec ) = 0.26650E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12255.86728471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32005769
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02265124
eigenvalues EBANDS = -959.05799501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.52777835 eV
energy without entropy = -165.50512711 energy(sigma->0) = -165.52022794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) : 0.2743164E+02 (-0.5926883E+01)
number of electron 135.9999998 magnetization 24.7191290
augmentation part -7.0328227 magnetization 21.2111719
Broyden mixing:
rms(total) = 0.15847E+01 rms(broyden)= 0.15847E+01
rms(prec ) = 0.16719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12363.12940910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.20842906
PAW double counting = 6185.64598773 -5626.49556413
entropy T*S EENTRO = -0.00819700
eigenvalues EBANDS = -840.27045726
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.09613904 eV
energy without entropy = -138.08794203 energy(sigma->0) = -138.09340670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8835591E+03 (-0.8627633E+03)
number of electron 136.0000019 magnetization 24.4967219
augmentation part -7.1434918 magnetization 21.8175012
Broyden mixing:
rms(total) = 0.57550E+01 rms(broyden)= 0.56484E+01
rms(prec ) = 0.59736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
1.0366 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12459.05083093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.88652261
PAW double counting = 9999.79781916 -9441.56037611
entropy T*S EENTRO = -0.01382724
eigenvalues EBANDS = -1632.31140390
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.65521183 eV
energy without entropy = -1021.64138458 energy(sigma->0) = -1021.65060275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) : 0.8941575E+03 (-0.2869497E+03)
number of electron 135.9999997 magnetization 21.4320703
augmentation part -7.0993396 magnetization 18.0320126
Broyden mixing:
rms(total) = 0.14641E+01 rms(broyden)= 0.11563E+01
rms(prec ) = 0.12039E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.3878 0.6806 0.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12455.30339310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.49229046
PAW double counting = 10081.16547309 -9522.59326647
entropy T*S EENTRO = -0.00154635
eigenvalues EBANDS = -747.64265038
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49774389 eV
energy without entropy = -127.49619753 energy(sigma->0) = -127.49722843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.1379433E+02 (-0.3792093E+01)
number of electron 135.9999996 magnetization 17.6873136
augmentation part -7.0245977 magnetization 15.0170404
Broyden mixing:
rms(total) = 0.88302E+00 rms(broyden)= 0.86539E+00
rms(prec ) = 0.89937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
1.8270 0.7535 0.6841 0.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12468.37774443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.12368269
PAW double counting = 11576.59031982 -11017.83162048
entropy T*S EENTRO = -0.01847073
eigenvalues EBANDS = -743.90080209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.29207080 eV
energy without entropy = -141.27360007 energy(sigma->0) = -141.28591389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.6639075E+01 (-0.1015339E+01)
number of electron 135.9999995 magnetization 13.9158860
augmentation part -6.9473670 magnetization 12.2437729
Broyden mixing:
rms(total) = 0.70691E+00 rms(broyden)= 0.70594E+00
rms(prec ) = 0.73441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
2.2921 0.0644 0.8901 0.8901 0.6410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12492.34198698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.75228105
PAW double counting = 12762.66902404 -12205.40981649
entropy T*S EENTRO = -0.02697746
eigenvalues EBANDS = -723.43903727
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.93114541 eV
energy without entropy = -147.90416795 energy(sigma->0) = -147.92215292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.1698021E+01 (-0.3697162E+00)
number of electron 135.9999996 magnetization 9.6159808
augmentation part -6.9425651 magnetization 8.6213218
Broyden mixing:
rms(total) = 0.55803E+00 rms(broyden)= 0.55796E+00
rms(prec ) = 0.57709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
2.6805 0.0644 0.9885 0.9885 0.8708 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12515.54879134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.66584135
PAW double counting = 13493.29738362 -12935.44845779
entropy T*S EENTRO = -0.00862014
eigenvalues EBANDS = -701.62476949
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.62916669 eV
energy without entropy = -149.62054655 energy(sigma->0) = -149.62629331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.7189937E+01 (-0.3798203E+00)
number of electron 135.9999996 magnetization 5.8456896
augmentation part -6.9443955 magnetization 5.5528422
Broyden mixing:
rms(total) = 0.41405E+00 rms(broyden)= 0.41403E+00
rms(prec ) = 0.43268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
3.2224 1.7971 0.0644 0.8682 0.8682 0.6572 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12526.71512922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.27771809
PAW double counting = 13655.74056123 -13098.00075819
entropy T*S EENTRO = 0.00203784
eigenvalues EBANDS = -693.93802696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.81910359 eV
energy without entropy = -156.82114143 energy(sigma->0) = -156.81978287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.8264839E+01 (-0.7651848E+02)
number of electron 135.9999999 magnetization 5.8570148
augmentation part -6.9510830 magnetization 5.9823045
Broyden mixing:
rms(total) = 0.80769E+00 rms(broyden)= 0.80748E+00
rms(prec ) = 0.87251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
3.2180 1.7890 0.8740 0.8740 0.6703 0.6499 0.0644 0.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12523.02479320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.47865201
PAW double counting = 13329.58743865 -12786.37630005
entropy T*S EENTRO = 0.01917522
eigenvalues EBANDS = -687.18074065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.08394224 eV
energy without entropy = -165.10311746 energy(sigma->0) = -165.09033398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2076866E+01 (-0.1044257E+02)
number of electron 135.9999997 magnetization 5.5435246
augmentation part -6.9137512 magnetization 5.6489216
Broyden mixing:
rms(total) = 0.38011E+00 rms(broyden)= 0.37984E+00
rms(prec ) = 0.39926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
3.1753 1.9135 1.0219 1.0219 0.0644 0.6732 0.6732 0.5822 0.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12522.40954525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.62510231
PAW double counting = 13322.52344683 -12764.67296827
entropy T*S EENTRO = 0.02604724
eigenvalues EBANDS = -700.21888454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.00707650 eV
energy without entropy = -163.03312374 energy(sigma->0) = -163.01575891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1816536E+01 (-0.5311064E+00)
number of electron 135.9999996 magnetization 1.6480924
augmentation part -6.9033556 magnetization 1.7704046
Broyden mixing:
rms(total) = 0.27087E+00 rms(broyden)= 0.27082E+00
rms(prec ) = 0.28647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
4.9300 2.7096 1.0396 0.9225 0.9225 0.0644 0.7909 0.5768 0.5768 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12515.93192723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.93140179
PAW double counting = 13188.53512939 -12630.34507448
entropy T*S EENTRO = 0.02884540
eigenvalues EBANDS = -707.54911396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.82361287 eV
energy without entropy = -164.85245827 energy(sigma->0) = -164.83322801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.6741567E+01 (-0.6322603E+00)
number of electron 135.9999996 magnetization 1.2792325
augmentation part -6.8963949 magnetization 1.2732393
Broyden mixing:
rms(total) = 0.26292E+00 rms(broyden)= 0.26288E+00
rms(prec ) = 0.27900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
5.5948 2.4808 0.9191 0.9191 1.0001 1.0001 0.0644 0.7036 0.5639 0.4382
0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12498.40864542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.85563850
PAW double counting = 12754.99519626 -12196.56476298
entropy T*S EENTRO = 0.02586944
eigenvalues EBANDS = -728.12712869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.56518011 eV
energy without entropy = -171.59104954 energy(sigma->0) = -171.57380325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.1329057E+01 (-0.7516319E-01)
number of electron 135.9999996 magnetization 1.1018094
augmentation part -6.8977595 magnetization 1.0889563
Broyden mixing:
rms(total) = 0.20373E+00 rms(broyden)= 0.20372E+00
rms(prec ) = 0.22228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
5.8118 2.5604 1.1970 1.1970 0.9186 0.9186 0.0644 0.6626 0.6626 0.5240
0.5240 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12498.35148202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.40749250
PAW double counting = 12845.91570834 -12288.26395634
entropy T*S EENTRO = 0.02658936
eigenvalues EBANDS = -728.18353389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.89423726 eV
energy without entropy = -172.92082662 energy(sigma->0) = -172.90310038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.1170388E+01 (-0.7639070E-01)
number of electron 135.9999996 magnetization 0.7464846
augmentation part -6.9043198 magnetization 0.7270248
Broyden mixing:
rms(total) = 0.24293E+00 rms(broyden)= 0.24290E+00
rms(prec ) = 0.26070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
6.2323 2.7511 1.3694 1.3694 0.9668 0.9668 0.0644 0.6987 0.6987 0.5893
0.5893 0.4165 0.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12490.40252466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.07831473
PAW double counting = 12782.46177620 -12224.77521413
entropy T*S EENTRO = 0.02680824
eigenvalues EBANDS = -736.66708628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06462556 eV
energy without entropy = -174.09143380 energy(sigma->0) = -174.07356164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.1807264E+02 (-0.1857402E+03)
number of electron 136.0000001 magnetization 0.7276922
augmentation part -7.0117240 magnetization 0.6743211
Broyden mixing:
rms(total) = 0.98968E+00 rms(broyden)= 0.98931E+00
rms(prec ) = 0.12488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
6.3085 2.7303 1.3630 1.3630 0.9665 0.9665 0.0644 0.6930 0.6930 0.6148
0.5615 0.4213 0.0368 0.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12482.92650842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54312264
PAW double counting = 12731.81813418 -12207.36353290
entropy T*S EENTRO = -0.03896721
eigenvalues EBANDS = -728.45320213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13726933 eV
energy without entropy = -192.09830212 energy(sigma->0) = -192.12428026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1906837E+02 (-0.8529100E+01)
number of electron 135.9999996 magnetization 0.6427814
augmentation part -6.9059854 magnetization 0.6337454
Broyden mixing:
rms(total) = 0.35087E+00 rms(broyden)= 0.35027E+00
rms(prec ) = 0.38097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
6.3021 2.7140 1.7321 1.1179 0.9254 0.9254 0.7260 0.7260 0.0644 0.6728
0.5580 0.4279 0.1710 0.0368 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8972.28214210
-Hartree energ DENC = -12482.92255547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54119236
PAW double counting = 12727.58619195 -12169.85863246
entropy T*S EENTRO = 0.02687937
eigenvalues EBANDS = -742.72952040
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.06889956 eV
energy without entropy = -173.09577894 energy(sigma->0) = -173.07785936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------