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 2024.09.04 20:47:21
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 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.929 0.534 0.089- 19 2.26 3 2.44
2 0.858 0.296 0.371- 20 2.36 4 2.38 13 2.45 24 2.47
3 0.114 0.449 0.186- 8 2.27 17 2.43 1 2.44 7 2.55
4 0.162 0.307 0.329- 7 2.25 18 2.26 2 2.38 8 2.53
5 0.827 0.281 0.061- 7 2.41 10 2.49 14 2.51 23 2.55
6 0.918 0.476 0.485- 11 1.92 8 2.36 13 2.39 24 2.39 9 2.60
7 0.108 0.323 0.127- 4 2.25 21 2.33 5 2.41 3 2.55 14 2.62
8 0.171 0.431 0.389- 11 2.17 3 2.27 6 2.36 22 2.44 4 2.53
9 0.902 0.593 0.595- 6 2.60
10 0.761 0.227 0.858- 12 2.39 28 2.43 5 2.49 31 2.57
11 0.133 0.469 0.575- 6 1.92 8 2.17
12 0.014 0.192 0.747- 26 2.32 10 2.39
13 0.900 0.362 0.560- 6 2.39 15 2.40 2 2.45 31 2.49
14 0.892 0.402 0.005- 32 2.24 16 2.51 5 2.51 7 2.62
15 0.121 0.324 0.702- 16 2.38 13 2.40 29 2.43 26 2.61
16 0.086 0.424 0.824- 15 2.38 30 2.43 14 2.51
17 0.420 0.446 0.126- 19 2.39 3 2.43 30 2.47 23 2.53
18 0.349 0.247 0.447- 4 2.26 20 2.27 29 2.53
19 0.709 0.478 0.185- 24 2.26 1 2.26 17 2.39
20 0.562 0.282 0.317- 23 2.22 18 2.27 2 2.36
21 0.318 0.323 0.972- 7 2.33 23 2.34 26 2.36 30 2.37
22 0.463 0.457 0.463- 8 2.44 25 2.45 24 2.53 29 2.58
23 0.529 0.324 0.129- 20 2.22 21 2.34 17 2.53 5 2.55
24 0.730 0.411 0.354- 19 2.26 6 2.39 2 2.47 22 2.53
25 0.492 0.564 0.579- 22 2.45
26 0.270 0.231 0.837- 12 2.32 21 2.36 28 2.48 15 2.61
27 0.708 0.507 0.746- 34 2.06 32 2.32
28 0.528 0.183 0.729- 10 2.43 26 2.48
29 0.384 0.349 0.586- 15 2.43 18 2.53 31 2.56 22 2.58
30 0.384 0.435 0.900- 21 2.37 16 2.43 17 2.47 32 2.53
31 0.666 0.314 0.695- 32 2.46 13 2.49 29 2.56 10 2.57
32 0.697 0.405 0.851- 14 2.24 27 2.32 31 2.46 30 2.53
33 0.101 0.709 0.366-
34 0.734 0.588 0.866- 36 1.01 27 2.06
35 0.455 0.865 0.559-
36 0.796 0.603 0.944- 34 1.01
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)
0.928896670 0.533843060 0.088701280
0.857900640 0.296032720 0.370511570
0.114066560 0.448676360 0.186467680
0.162061420 0.307203260 0.328632020
0.827168620 0.280554580 0.061038800
0.918081300 0.475896150 0.484567670
0.107648610 0.323156090 0.126779660
0.170924910 0.431202340 0.389275460
0.902089310 0.593265950 0.595130770
0.761435650 0.227349110 0.858210170
0.132617210 0.468610630 0.575485850
0.014300500 0.191999310 0.746518870
0.899527800 0.361961790 0.560496230
0.891730710 0.402057110 0.005469580
0.120895680 0.324407890 0.701593670
0.086280820 0.424225830 0.823933320
0.419986570 0.445667420 0.126307430
0.349058180 0.246577470 0.447213230
0.709169470 0.478163050 0.185128320
0.561707410 0.282142130 0.317181170
0.318318800 0.323385870 0.972144420
0.463484020 0.457383260 0.463256250
0.529063330 0.324373460 0.128656540
0.729891190 0.410924970 0.353716480
0.492212900 0.563878280 0.579067360
0.270017610 0.231309430 0.837135380
0.708142580 0.507367780 0.745756520
0.527687550 0.183204120 0.728945750
0.384014820 0.349418890 0.585639430
0.383515330 0.434599400 0.900441850
0.666300320 0.314403160 0.695095390
0.697291520 0.404851550 0.850769810
0.100992720 0.708927140 0.365975770
0.734063700 0.588063080 0.865727910
0.454945680 0.865228120 0.558504450
0.795572450 0.603235440 0.943893920
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
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
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 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.92889667 0.53384306 0.08870128
0.85790064 0.29603272 0.37051157
0.11406656 0.44867636 0.18646768
0.16206142 0.30720326 0.32863202
0.82716862 0.28055458 0.06103880
0.91808130 0.47589615 0.48456767
0.10764861 0.32315609 0.12677966
0.17092491 0.43120234 0.38927546
0.90208931 0.59326595 0.59513077
0.76143565 0.22734911 0.85821017
0.13261721 0.46861063 0.57548585
0.01430050 0.19199931 0.74651887
0.89952780 0.36196179 0.56049623
0.89173071 0.40205711 0.00546958
0.12089568 0.32440789 0.70159367
0.08628082 0.42422583 0.82393332
0.41998657 0.44566742 0.12630743
0.34905818 0.24657747 0.44721323
0.70916947 0.47816305 0.18512832
0.56170741 0.28214213 0.31718117
0.31831880 0.32338587 0.97214442
0.46348402 0.45738326 0.46325625
0.52906333 0.32437346 0.12865654
0.72989119 0.41092497 0.35371648
0.49221290 0.56387828 0.57906736
0.27001761 0.23130943 0.83713538
0.70814258 0.50736778 0.74575652
0.52768755 0.18320412 0.72894575
0.38401482 0.34941889 0.58563943
0.38351533 0.43459940 0.90044185
0.66630032 0.31440316 0.69509539
0.69729152 0.40485155 0.85076981
0.10099272 0.70892714 0.36597577
0.73406370 0.58806308 0.86572791
0.45494568 0.86522812 0.55850445
0.79557245 0.60323544 0.94389392
position of ions in cartesian coordinates (Angst):
7.11822807 10.49700947 0.96127883
6.57417839 5.82092098 4.01533022
0.87410346 8.82236813 2.02079873
1.24189287 6.04056842 3.56147065
6.33867585 5.51657276 0.66149335
7.03534881 9.35759359 5.25138583
0.82492206 6.35425051 1.37394414
1.30981468 8.47877473 4.21867937
6.91280059 11.66544770 6.44958689
5.83495753 4.47038828 9.30064675
1.01625894 9.21433768 6.23668978
0.10958616 3.77530163 8.09021909
6.89317148 7.11729087 6.07424337
6.83342160 7.90568916 0.05927526
0.92643569 6.37886478 7.60335302
0.66117855 8.34159492 8.92917961
3.21839908 8.76320305 1.36882646
2.67486774 4.84847745 4.84656605
5.43443657 9.40216787 2.00628374
4.30442005 5.54778892 3.43737481
2.43930880 6.35876870 10.53538184
3.55172439 8.99357278 5.02042843
4.05426520 6.37818778 1.39428437
5.59322918 8.08005878 3.83331746
3.77187667 11.08759501 6.27550354
2.06917195 4.54826045 9.07225377
5.42656740 9.97642339 8.08195730
4.04372246 3.60236093 7.89977462
2.94274397 6.87065858 6.34672677
2.93891633 8.54557146 9.75832244
5.10592598 6.18214078 7.53292947
5.34341465 7.96063651 9.22001363
0.77391731 13.93970525 3.96617457
5.62520354 11.56314315 9.38211845
3.48629424 17.01306705 6.05265794
6.09655124 11.86147878 10.22922382
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 396815. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3285. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
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 : 3456
total energy-change (2. order) : 0.6194452E+03 (-0.4120583E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11320.70804263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.19943306
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01679827
eigenvalues EBANDS = -188.34708565
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 619.44521778 eV
energy without entropy = 619.46201605 energy(sigma->0) = 619.45081720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) :-0.6960053E+03 (-0.6608081E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11320.70804263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.19943306
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.02237802
eigenvalues EBANDS = -884.39156969
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.56008997 eV
energy without entropy = -76.58246800 energy(sigma->0) = -76.56754931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) :-0.8517779E+02 (-0.8221796E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11320.70804263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.19943306
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01471940
eigenvalues EBANDS = -969.56169926
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.73787817 eV
energy without entropy = -161.75259757 energy(sigma->0) = -161.74278464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) :-0.2867908E+01 (-0.2848104E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11320.70804263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.19943306
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01882279
eigenvalues EBANDS = -972.43371108
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.60578660 eV
energy without entropy = -164.62460938 energy(sigma->0) = -164.61206086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5310
total energy-change (2. order) :-0.1319853E+00 (-0.1319233E+00)
number of electron 141.9999959 magnetization 31.7075665
augmentation part -6.0875088 magnetization 24.5727975
Broyden mixing:
rms(total) = 0.27611E+01 rms(broyden)= 0.27605E+01
rms(prec ) = 0.29811E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11320.70804263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.19943306
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01887865
eigenvalues EBANDS = -972.56575220
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.73777185 eV
energy without entropy = -164.75665051 energy(sigma->0) = -164.74406474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) : 0.8224735E+01 (-0.8168360E+01)
number of electron 142.0000001 magnetization 30.3671389
augmentation part -7.6225038 magnetization 23.0325386
Broyden mixing:
rms(total) = 0.34092E+01 rms(broyden)= 0.34078E+01
rms(prec ) = 0.41174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4903
0.4903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11416.78986323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.12210668
PAW double counting = 6202.68283209 -5644.97519392
entropy T*S EENTRO = 0.00747285
eigenvalues EBANDS = -887.45636716
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.51303645 eV
energy without entropy = -156.52050930 energy(sigma->0) = -156.51552740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.1652783E+02 (-0.1427416E+01)
number of electron 141.9999965 magnetization 26.5799118
augmentation part -6.2834656 magnetization 19.6119815
Broyden mixing:
rms(total) = 0.17148E+01 rms(broyden)= 0.17129E+01
rms(prec ) = 0.19379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
1.0156 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11427.12831185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.82441379
PAW double counting = 6939.05449787 -6381.32436409
entropy T*S EENTRO = -0.00285880
eigenvalues EBANDS = -857.89995006
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.98521114 eV
energy without entropy = -139.98235234 energy(sigma->0) = -139.98425821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) : 0.4261424E+01 (-0.7796355E+00)
number of electron 141.9999966 magnetization 21.1356927
augmentation part -6.3072105 magnetization 14.4812581
Broyden mixing:
rms(total) = 0.12052E+01 rms(broyden)= 0.12052E+01
rms(prec ) = 0.14068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
0.2952 0.7835 1.6971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11452.36457995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.76145486
PAW double counting = 9099.19926997 -8542.10949790
entropy T*S EENTRO = 0.04961486
eigenvalues EBANDS = -829.87732924
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.72378752 eV
energy without entropy = -135.77340239 energy(sigma->0) = -135.74032581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.1421305E+02 (-0.1117842E+02)
number of electron 142.0000003 magnetization 18.7437534
augmentation part -7.6195569 magnetization 12.5083699
Broyden mixing:
rms(total) = 0.29084E+01 rms(broyden)= 0.29070E+01
rms(prec ) = 0.36060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
2.2604 0.8672 0.3521 0.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11482.60887529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.44657095
PAW double counting = 11579.21794032 -11022.65632078
entropy T*S EENTRO = 0.00639012
eigenvalues EBANDS = -814.58959093
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.93683792 eV
energy without entropy = -149.94322804 energy(sigma->0) = -149.93896796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) : 0.1004486E+02 (-0.1601181E+00)
number of electron 141.9999967 magnetization 16.0169356
augmentation part -6.2796502 magnetization 10.2624531
Broyden mixing:
rms(total) = 0.10046E+01 rms(broyden)= 0.10019E+01
rms(prec ) = 0.12265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.4999 0.9468 0.7068 0.3454 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11493.35285945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.49392441
PAW double counting = 12058.57959702 -11501.95297138
entropy T*S EENTRO = 0.05304374
eigenvalues EBANDS = -791.86505793
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.89198282 eV
energy without entropy = -139.94502656 energy(sigma->0) = -139.90966407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.4158973E+01 (-0.2607709E+00)
number of electron 141.9999973 magnetization 14.9005701
augmentation part -6.5840250 magnetization 10.5120765
Broyden mixing:
rms(total) = 0.52423E+00 rms(broyden)= 0.52317E+00
rms(prec ) = 0.52946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
2.5182 0.8735 0.7550 0.3545 0.3545 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11498.31541497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.89398096
PAW double counting = 12273.86448096 -11717.20791117
entropy T*S EENTRO = -0.07587206
eigenvalues EBANDS = -788.56244684
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.05095546 eV
energy without entropy = -143.97508339 energy(sigma->0) = -144.02566477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) :-0.1500666E+01 (-0.7455887E-01)
number of electron 141.9999976 magnetization 14.2444370
augmentation part -6.7819411 magnetization 11.7653700
Broyden mixing:
rms(total) = 0.13398E+01 rms(broyden)= 0.13390E+01
rms(prec ) = 0.13896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
2.6053 1.1375 0.7968 0.5491 0.3291 0.3291 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11498.98413509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.48911804
PAW double counting = 12266.68344420 -11709.99661412
entropy T*S EENTRO = 0.02534913
eigenvalues EBANDS = -788.93073691
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.55162126 eV
energy without entropy = -145.57697038 energy(sigma->0) = -145.56007096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.1071940E+01 (-0.6375735E-01)
number of electron 141.9999976 magnetization 12.0319756
augmentation part -6.5666307 magnetization 7.7677778
Broyden mixing:
rms(total) = 0.45642E+00 rms(broyden)= 0.45374E+00
rms(prec ) = 0.46466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
2.6212 1.1864 0.7771 0.5555 0.3299 0.3299 0.1696 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11499.63808980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.34868598
PAW double counting = 12233.53995730 -11676.82399466
entropy T*S EENTRO = -0.07543036
eigenvalues EBANDS = -788.41750708
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.62356100 eV
energy without entropy = -146.54813064 energy(sigma->0) = -146.59841754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) :-0.3971395E+01 (-0.3006004E+00)
number of electron 141.9999984 magnetization 11.4587884
augmentation part -6.7520569 magnetization 7.9310669
Broyden mixing:
rms(total) = 0.79227E+00 rms(broyden)= 0.78409E+00
rms(prec ) = 0.85198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
2.7397 1.5392 0.7512 0.7512 0.4942 0.3285 0.3285 0.4240 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11498.98050799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.55203226
PAW double counting = 12106.41316262 -11549.59497889
entropy T*S EENTRO = 0.02214308
eigenvalues EBANDS = -791.04293197
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.59495582 eV
energy without entropy = -150.61709891 energy(sigma->0) = -150.60233685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) :-0.1025513E+00 (-0.9083152E-01)
number of electron 141.9999989 magnetization 11.3231504
augmentation part -7.0247111 magnetization 8.0482852
Broyden mixing:
rms(total) = 0.12823E+01 rms(broyden)= 0.12815E+01
rms(prec ) = 0.15544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
2.7432 1.5406 0.7523 0.7523 0.4904 0.3281 0.3281 0.3763 0.1243 0.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11499.00660096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.42078859
PAW double counting = 12071.39111776 -11514.56361840
entropy T*S EENTRO = -0.05585733
eigenvalues EBANDS = -791.18194916
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.69750708 eV
energy without entropy = -150.64164976 energy(sigma->0) = -150.67888797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.1522985E+00 (-0.2757426E-01)
number of electron 141.9999988 magnetization 11.2894242
augmentation part -6.8979794 magnetization 7.9068742
Broyden mixing:
rms(total) = 0.10271E+01 rms(broyden)= 0.10262E+01
rms(prec ) = 0.12019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
2.7524 1.5465 0.7534 0.7534 0.4755 0.3273 0.3273 0.3210 0.1243 0.1647
0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7594.68282080
-Hartree energ DENC = -11498.73485731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.64368383
PAW double counting = 12055.25797726 -11498.41531998
entropy T*S EENTRO = -0.03847679
eigenvalues EBANDS = -791.41563450
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.84980557 eV
energy without entropy = -150.81132878 energy(sigma->0) = -150.83697997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------