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 20:47:24
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 0.892 0.545 0.069- 36 1.54 19 2.30 3 2.50
2 0.833 0.291 0.337- 20 2.38 4 2.42 24 2.45 13 2.47
3 0.065 0.449 0.160- 14 2.30 8 2.35 17 2.49 1 2.50 7 2.66
4 0.141 0.311 0.306- 18 2.11 7 2.17 2 2.42 8 2.52 11 2.57
5 0.788 0.245 0.078- 7 2.64
6 0.878 0.483 0.450- 24 2.31 11 2.40 13 2.44 8 2.45
7 0.076 0.317 0.112- 14 1.96 4 2.17 21 2.34 5 2.64 3 2.66
8 0.149 0.435 0.367- 11 1.48 3 2.35 6 2.45 4 2.52 22 2.66
9 0.909 0.598 0.612-
10 0.721 0.218 0.830- 12 2.35 28 2.41 31 2.59
11 0.098 0.398 0.481- 8 1.48 13 1.92 29 2.10 6 2.40 4 2.57 15 2.62
12 0.971 0.190 0.716- 26 2.32 10 2.35
13 0.868 0.365 0.520- 11 1.92 6 2.44 2 2.47 15 2.51 24 2.54 31 2.57
14 0.885 0.375 0.055- 7 1.96 32 2.23 3 2.30
15 0.078 0.321 0.678- 16 2.38 13 2.51 29 2.55 26 2.58 11 2.62
16 0.034 0.404 0.834- 15 2.38 27 2.50 32 2.58 30 2.65
17 0.381 0.441 0.112- 3 2.49 23 2.49 30 2.50 19 2.52
18 0.311 0.247 0.406- 4 2.11 20 2.15
19 0.690 0.475 0.161- 24 2.19 1 2.30 17 2.52
20 0.529 0.281 0.297- 18 2.15 23 2.16 2 2.38
21 0.277 0.318 0.949- 7 2.34 23 2.35 26 2.38 30 2.43
22 0.445 0.494 0.437- 25 2.64 8 2.66
23 0.476 0.320 0.114- 20 2.16 21 2.35 17 2.49
24 0.730 0.409 0.322- 19 2.19 6 2.31 2 2.45 13 2.54
25 0.530 0.586 0.603- 22 2.64
26 0.229 0.227 0.807- 12 2.32 21 2.38 28 2.48 15 2.58
27 0.750 0.458 0.778- 34 2.08 32 2.20 16 2.50
28 0.486 0.178 0.701- 10 2.41 26 2.48
29 0.336 0.362 0.550- 11 2.10 15 2.55
30 0.365 0.431 0.882- 21 2.43 17 2.50 16 2.65
31 0.643 0.301 0.652- 13 2.57 10 2.59
32 0.721 0.364 0.886- 27 2.20 14 2.23 16 2.58
33 0.928 0.893 0.660-
34 0.803 0.552 0.858- 36 1.23 27 2.08
35 0.397 0.960 0.812-
36 0.779 0.573 0.963- 34 1.23 1 1.54
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)
0.892291760 0.544620030 0.068601810
0.833117400 0.291150170 0.337423430
0.064638070 0.449066040 0.160153480
0.141275480 0.310796840 0.306441070
0.787934660 0.244921210 0.078088910
0.878118730 0.483156130 0.449941980
0.075912090 0.316711770 0.111695270
0.148879770 0.434627720 0.367377960
0.908713530 0.598412500 0.612094990
0.720817860 0.218241710 0.830019740
0.097906530 0.397789210 0.480763970
0.971386210 0.190165260 0.716223570
0.867633090 0.365407340 0.519910120
0.885286000 0.375212940 0.054913940
0.077810990 0.320598720 0.677760230
0.033635760 0.404028830 0.834177390
0.381248630 0.441190230 0.111648720
0.310981280 0.246531360 0.405644780
0.690367640 0.474635650 0.161098400
0.528815390 0.281221940 0.296944550
0.276783540 0.317902130 0.948825500
0.444613480 0.493569230 0.437349830
0.475692800 0.320048750 0.114036930
0.730266900 0.408838420 0.321570740
0.529842550 0.586485950 0.603060550
0.229062010 0.227403530 0.806729060
0.749766350 0.457953570 0.777693190
0.486098370 0.177631630 0.701207060
0.336390240 0.361594470 0.549719520
0.365197740 0.430732660 0.882094260
0.642862450 0.300780430 0.651952970
0.721095260 0.363986930 0.886278500
0.928085250 0.892937170 0.659636740
0.802609340 0.551755440 0.857584220
0.396795720 0.960185610 0.811907240
0.779130660 0.573254800 0.962799150
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)
0.89229176 0.54462003 0.06860181
0.83311740 0.29115017 0.33742343
0.06463807 0.44906604 0.16015348
0.14127548 0.31079684 0.30644107
0.78793466 0.24492121 0.07808891
0.87811873 0.48315613 0.44994198
0.07591209 0.31671177 0.11169527
0.14887977 0.43462772 0.36737796
0.90871353 0.59841250 0.61209499
0.72081786 0.21824171 0.83001974
0.09790653 0.39778921 0.48076397
0.97138621 0.19016526 0.71622357
0.86763309 0.36540734 0.51991012
0.88528600 0.37521294 0.05491394
0.07781099 0.32059872 0.67776023
0.03363576 0.40402883 0.83417739
0.38124863 0.44119023 0.11164872
0.31098128 0.24653136 0.40564478
0.69036764 0.47463565 0.16109840
0.52881539 0.28122194 0.29694455
0.27678354 0.31790213 0.94882550
0.44461348 0.49356923 0.43734983
0.47569280 0.32004875 0.11403693
0.73026690 0.40883842 0.32157074
0.52984255 0.58648595 0.60306055
0.22906201 0.22740353 0.80672906
0.74976635 0.45795357 0.77769319
0.48609837 0.17763163 0.70120706
0.33639024 0.36159447 0.54971952
0.36519774 0.43073266 0.88209426
0.64286245 0.30078043 0.65195297
0.72109526 0.36398693 0.88627850
0.92808525 0.89293717 0.65963674
0.80260934 0.55175544 0.85758422
0.39679572 0.96018561 0.81190724
0.77913066 0.57325480 0.96279915
position of ions in cartesian coordinates (Angst):
6.83772099 10.70891811 0.74345565
6.38426195 5.72491491 3.65674544
0.49532799 8.83003045 1.73562490
1.08260813 6.11122934 3.32098155
6.03802209 4.81591024 0.84626982
6.72911164 9.50034730 4.87613822
0.58172194 6.22753520 1.21047068
1.14088057 8.54612832 3.98137047
6.96356265 11.76664483 6.63343255
5.52369934 4.29130857 8.99513973
0.75026753 7.82176902 5.21016414
7.44382967 3.73923852 7.76190105
6.64875913 7.18504107 5.63440115
6.78403515 7.37784956 0.59511665
0.59627340 6.30396469 7.34506383
0.25775419 7.94445929 9.04019726
2.92154638 8.67516761 1.20996621
2.38308065 4.84757078 4.39607795
5.29035626 9.33280825 1.74586525
4.05236522 5.52969513 3.21806529
2.12101995 6.25094137 10.28266864
3.40711756 9.70510113 4.73967382
3.64528150 6.29315058 1.23584786
5.59610828 8.03903074 3.48494572
4.06023644 11.53213188 6.53552398
1.75532509 4.47145835 8.74273257
5.74553452 9.00478684 8.42806330
3.72502042 3.49278850 7.59916322
2.57779205 7.11006822 5.95745337
2.79854680 8.46953937 9.55948484
4.92631924 5.91427567 7.06538384
5.52582509 7.15711140 9.60483054
7.11201008 17.55791287 7.14865486
6.15047563 10.84922239 9.29386316
3.04068528 18.88022567 8.79884986
5.97055616 11.27196646 10.43410472
--------------------------------------------------------------------------------------------------------
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 396819. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3289. 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 1362
Maximum index for augmentation-charges 1486 (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) : 0.6445735E+03 (-0.4125472E+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 = 7255.63655149
-Hartree energ DENC = -10946.93814282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.57715525
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00973506
eigenvalues EBANDS = -198.59122618
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.57351889 eV
energy without entropy = 644.56378383 energy(sigma->0) = 644.57027387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) :-0.6995683E+03 (-0.6635369E+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 = 7255.63655149
-Hartree energ DENC = -10946.93814282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.57715525
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00897884
eigenvalues EBANDS = -898.15872510
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.99473625 eV
energy without entropy = -55.00371509 energy(sigma->0) = -54.99772919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.8893655E+02 (-0.8540149E+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 = 7255.63655149
-Hartree energ DENC = -10946.93814282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.57715525
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01421798
eigenvalues EBANDS = -987.07207599
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.93128396 eV
energy without entropy = -143.91706597 energy(sigma->0) = -143.92654463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4788
total energy-change (2. order) :-0.3963151E+01 (-0.3918279E+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 = 7255.63655149
-Hartree energ DENC = -10946.93814282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.57715525
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01371642
eigenvalues EBANDS = -991.03572812
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.89443453 eV
energy without entropy = -147.88071811 energy(sigma->0) = -147.88986239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4923
total energy-change (2. order) :-0.1437858E+00 (-0.1436898E+00)
number of electron 141.9999977 magnetization 31.8666847
augmentation part -6.4505499 magnetization 23.6590903
Broyden mixing:
rms(total) = 0.29112E+01 rms(broyden)= 0.29107E+01
rms(prec ) = 0.32607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -10946.93814282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.57715525
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01364722
eigenvalues EBANDS = -991.17958315
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.03822036 eV
energy without entropy = -148.02457314 energy(sigma->0) = -148.03367128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.8764554E+01 (-0.9950582E+01)
number of electron 142.0000001 magnetization 30.5070548
augmentation part -7.8885837 magnetization 21.1252333
Broyden mixing:
rms(total) = 0.34396E+01 rms(broyden)= 0.34381E+01
rms(prec ) = 0.41144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4923
0.4923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11067.92286020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.13354261
PAW double counting = 6409.23324046 -5851.96634045
entropy T*S EENTRO = 0.00269601
eigenvalues EBANDS = -876.58077998
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.27366648 eV
energy without entropy = -139.27636249 energy(sigma->0) = -139.27456515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) : 0.1617694E+02 (-0.2191428E+01)
number of electron 141.9999988 magnetization 27.6312206
augmentation part -6.5811638 magnetization 19.2825501
Broyden mixing:
rms(total) = 0.18393E+01 rms(broyden)= 0.18373E+01
rms(prec ) = 0.21082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
1.0127 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11079.28400767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.68210981
PAW double counting = 7299.33100697 -6742.03604444
entropy T*S EENTRO = 0.00386153
eigenvalues EBANDS = -847.52335476
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.09672791 eV
energy without entropy = -123.10058943 energy(sigma->0) = -123.09801508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.6759240E+01 (-0.1008776E+01)
number of electron 141.9999985 magnetization 23.1782274
augmentation part -6.6171963 magnetization 14.6527025
Broyden mixing:
rms(total) = 0.12898E+01 rms(broyden)= 0.12898E+01
rms(prec ) = 0.15157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
1.5370 0.3303 0.6847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11071.62917102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.03971673
PAW double counting = 9238.08117373 -8681.34284629
entropy T*S EENTRO = -0.00274201
eigenvalues EBANDS = -850.49810579
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.33748781 eV
energy without entropy = -116.33474581 energy(sigma->0) = -116.33657381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) :-0.9399984E+01 (-0.7160732E+00)
number of electron 141.9999998 magnetization 20.5905692
augmentation part -7.9120451 magnetization 11.6163019
Broyden mixing:
rms(total) = 0.28638E+01 rms(broyden)= 0.28624E+01
rms(prec ) = 0.35762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
2.0403 0.8445 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11101.80614097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.71973129
PAW double counting = 12024.80754083 -11468.71748086
entropy T*S EENTRO = 0.01257470
eigenvalues EBANDS = -830.40815413
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.73747143 eV
energy without entropy = -125.75004613 energy(sigma->0) = -125.74166300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) : 0.4197583E+01 (-0.2807893E+00)
number of electron 141.9999985 magnetization 18.4700591
augmentation part -6.5152749 magnetization 10.7610735
Broyden mixing:
rms(total) = 0.12501E+01 rms(broyden)= 0.12474E+01
rms(prec ) = 0.15084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9374
2.3445 0.9505 0.6914 0.3504 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11119.47313541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.42551509
PAW double counting = 12941.34853255 -12385.27200847
entropy T*S EENTRO = -0.00116002
eigenvalues EBANDS = -806.81052184
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.53988800 eV
energy without entropy = -121.53872798 energy(sigma->0) = -121.53950132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) :-0.8071815E+00 (-0.1270153E+00)
number of electron 141.9999986 magnetization 16.5331938
augmentation part -6.5437455 magnetization 9.4809436
Broyden mixing:
rms(total) = 0.10955E+01 rms(broyden)= 0.10954E+01
rms(prec ) = 0.13607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
2.4494 0.3764 0.3764 0.9378 0.7138 0.7138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11128.00559232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.32865702
PAW double counting = 13316.95149582 -12761.01441580
entropy T*S EENTRO = -0.00037155
eigenvalues EBANDS = -798.04344894
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.34706951 eV
energy without entropy = -122.34669796 energy(sigma->0) = -122.34694566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) :-0.9551643E+00 (-0.1180708E+00)
number of electron 141.9999989 magnetization 15.9692269
augmentation part -7.0409818 magnetization 9.6803821
Broyden mixing:
rms(total) = 0.62379E+00 rms(broyden)= 0.62249E+00
rms(prec ) = 0.67558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
2.4677 0.8557 0.8557 0.6472 0.3720 0.3720 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11126.76789935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.50566793
PAW double counting = 13321.27072692 -12765.32109759
entropy T*S EENTRO = -0.14617673
eigenvalues EBANDS = -798.92603946
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.30223386 eV
energy without entropy = -123.15605712 energy(sigma->0) = -123.25350828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.1366553E+01 (-0.9000143E-01)
number of electron 141.9999992 magnetization 14.0710143
augmentation part -7.2552903 magnetization 9.3196834
Broyden mixing:
rms(total) = 0.16878E+01 rms(broyden)= 0.16873E+01
rms(prec ) = 0.18277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
2.5457 1.1966 0.7948 0.7948 0.3788 0.3788 0.5328 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11125.64647363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.19372520
PAW double counting = 13308.60296730 -12752.62786742
entropy T*S EENTRO = -0.03469798
eigenvalues EBANDS = -800.86290998
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.66878662 eV
energy without entropy = -124.63408864 energy(sigma->0) = -124.65722063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) :-0.2144235E+01 (-0.1932716E+00)
number of electron 141.9999996 magnetization 10.5636077
augmentation part -7.1493410 magnetization 3.6137488
Broyden mixing:
rms(total) = 0.97470E+00 rms(broyden)= 0.97242E+00
rms(prec ) = 0.10968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8225
2.6521 1.5460 0.7886 0.7886 0.5133 0.3853 0.3853 0.2582 0.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11122.27724373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.65796049
PAW double counting = 13163.05798214 -12606.95278916
entropy T*S EENTRO = -0.12501144
eigenvalues EBANDS = -804.95191954
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.81302193 eV
energy without entropy = -126.68801049 energy(sigma->0) = -126.77135145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.5360774E+01 (-0.7715950E+00)
number of electron 141.9999987 magnetization 7.0504174
augmentation part -6.5531881 magnetization 2.5669382
Broyden mixing:
rms(total) = 0.95363E+00 rms(broyden)= 0.95260E+00
rms(prec ) = 0.11747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0801
4.6914 2.2479 0.8422 0.6701 0.6701 0.4036 0.4036 0.3929 0.3929 0.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11120.06421565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.91962013
PAW double counting = 12926.44538379 -12370.12787150
entropy T*S EENTRO = -0.00619355
eigenvalues EBANDS = -809.59519896
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.17379572 eV
energy without entropy = -132.16760217 energy(sigma->0) = -132.17173120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.5222393E+01 (-0.1742434E+01)
number of electron 141.9999995 magnetization 5.9334594
augmentation part -7.7944119 magnetization 1.4609555
Broyden mixing:
rms(total) = 0.24119E+01 rms(broyden)= 0.24096E+01
rms(prec ) = 0.30718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
5.4665 2.2687 0.8600 0.7037 0.7037 0.5837 0.3725 0.3725 0.3068 0.3068
0.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7255.63655149
-Hartree energ DENC = -11113.99379490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.86973127
PAW double counting = 12750.53435418 -12194.14559102
entropy T*S EENTRO = -0.02242973
eigenvalues EBANDS = -818.99291585
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.39618830 eV
energy without entropy = -137.37375857 energy(sigma->0) = -137.38871172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------