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 22:41:05
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 0.920 0.530 0.107- 19 2.29 14 2.40 3 2.46
2 0.855 0.236 0.425- 4 2.34 20 2.37 13 2.39
3 0.131 0.450 0.200- 17 2.33 8 2.34 7 2.39 1 2.46
4 0.102 0.287 0.338- 18 2.32 2 2.34 7 2.37 8 2.52
5 0.816 0.336 0.024- 14 2.35 23 2.38 10 2.38 7 2.40
6 0.959 0.424 0.522- 8 2.38 11 2.38 13 2.42 24 2.46
7 0.084 0.335 0.138- 21 2.36 4 2.37 3 2.39 5 2.40
8 0.205 0.405 0.393- 3 2.34 6 2.38 22 2.44 4 2.52
9 0.848 0.553 0.507- 11 2.38 27 2.44
10 0.771 0.246 0.881- 28 2.37 5 2.38 12 2.40 31 2.45
11 0.059 0.514 0.652- 16 2.37 9 2.38 6 2.38 25 2.42
12 0.022 0.206 0.770- 26 2.36 10 2.40 15 2.49
13 0.900 0.311 0.596- 31 2.33 2 2.39 15 2.41 6 2.42
14 0.854 0.447 0.951- 32 2.31 16 2.34 5 2.35 1 2.40
15 0.140 0.323 0.737- 29 2.35 13 2.41 16 2.42 12 2.49 26 2.54
16 0.093 0.436 0.817- 14 2.34 30 2.36 11 2.37 15 2.42
17 0.410 0.466 0.121- 19 2.29 3 2.33 30 2.35 23 2.50
18 0.383 0.289 0.418- 20 2.29 4 2.32 29 2.36
19 0.686 0.478 0.201- 1 2.29 17 2.29 24 2.40 23 2.65
20 0.654 0.317 0.345- 24 2.25 18 2.29 23 2.35 2 2.37
21 0.336 0.324 0.013- 7 2.36 23 2.38 26 2.38 30 2.42
22 0.440 0.438 0.534- 27 2.28 24 2.39 8 2.44 29 2.47 25 2.52
23 0.566 0.355 0.149- 20 2.35 5 2.38 21 2.38 17 2.50 19 2.65
24 0.688 0.426 0.401- 20 2.25 22 2.39 19 2.40 6 2.46
25 0.300 0.554 0.527- 35 2.00 11 2.42 22 2.52
26 0.286 0.233 0.872- 12 2.36 21 2.38 28 2.40 15 2.54
27 0.601 0.518 0.635- 35 1.88 22 2.28 32 2.40 9 2.44
28 0.540 0.211 0.749- 10 2.37 26 2.40 31 2.61
29 0.405 0.324 0.627- 15 2.35 18 2.36 31 2.38 22 2.47
30 0.369 0.434 0.914- 32 2.32 17 2.35 16 2.36 21 2.42
31 0.675 0.333 0.734- 32 2.31 13 2.33 29 2.38 10 2.45 28 2.61
32 0.631 0.442 0.808- 14 2.31 31 2.31 30 2.32 27 2.40
33 0.680 0.663 0.709-
34 0.634 0.695 0.486-
35 0.412 0.570 0.691- 27 1.88 25 2.00
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)
0.919680430 0.529627090 0.107432140
0.855147540 0.236113870 0.424988020
0.130513650 0.449957160 0.200239010
0.102310790 0.287053450 0.338364730
0.816118620 0.335844200 0.023826660
0.958519010 0.424460350 0.521668590
0.084456670 0.334649450 0.137874630
0.205066120 0.405157270 0.393084060
0.847606330 0.552982800 0.507235770
0.770772200 0.245711010 0.881172880
0.059287740 0.513875460 0.651542700
0.021873510 0.206426030 0.769702030
0.900148700 0.310773830 0.596043350
0.854193590 0.447438760 0.950671080
0.140499290 0.323091820 0.737388250
0.092616950 0.436455630 0.817471230
0.410382750 0.465747280 0.120842700
0.383271200 0.289336830 0.418455810
0.685687670 0.478278260 0.200661300
0.654305030 0.316695520 0.345086580
0.335774160 0.324208130 0.012893860
0.439888210 0.437683590 0.533547230
0.566179480 0.354843530 0.148881370
0.687563370 0.426051610 0.400788380
0.300379430 0.553761680 0.527095680
0.285809980 0.233274570 0.871647510
0.601414500 0.517624610 0.634961030
0.540033720 0.211162010 0.749167510
0.404587400 0.323757980 0.626976380
0.368749280 0.433699950 0.913647120
0.674935900 0.332964190 0.734146920
0.631402110 0.442016840 0.807938100
0.679953910 0.662502500 0.709207640
0.634336710 0.695274040 0.486185760
0.411994370 0.570170850 0.691056200
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)
0.91968043 0.52962709 0.10743214
0.85514754 0.23611387 0.42498802
0.13051365 0.44995716 0.20023901
0.10231079 0.28705345 0.33836473
0.81611862 0.33584420 0.02382666
0.95851901 0.42446035 0.52166859
0.08445667 0.33464945 0.13787463
0.20506612 0.40515727 0.39308406
0.84760633 0.55298280 0.50723577
0.77077220 0.24571101 0.88117288
0.05928774 0.51387546 0.65154270
0.02187351 0.20642603 0.76970203
0.90014870 0.31077383 0.59604335
0.85419359 0.44743876 0.95067108
0.14049929 0.32309182 0.73738825
0.09261695 0.43645563 0.81747123
0.41038275 0.46574728 0.12084270
0.38327120 0.28933683 0.41845581
0.68568767 0.47827826 0.20066130
0.65430503 0.31669552 0.34508658
0.33577416 0.32420813 0.01289386
0.43988821 0.43768359 0.53354723
0.56617948 0.35484353 0.14888137
0.68756337 0.42605161 0.40078838
0.30037943 0.55376168 0.52709568
0.28580998 0.23327457 0.87164751
0.60141450 0.51762461 0.63496103
0.54003372 0.21116201 0.74916751
0.40458740 0.32375798 0.62697638
0.36874928 0.43369995 0.91364712
0.67493590 0.33296419 0.73414692
0.63140211 0.44201684 0.80793810
0.67995391 0.66250250 0.70920764
0.63433671 0.69527404 0.48618576
0.41199437 0.57017085 0.69105620
position of ions in cartesian coordinates (Angst):
7.04760310 10.41411043 1.16427003
6.55308111 4.64273064 4.60570567
1.00013915 8.84755263 2.17004221
0.78401781 5.64436069 3.66694655
6.25399860 6.60373809 0.25821571
7.34522703 8.34620631 5.65345814
0.64719991 6.58024560 1.49418321
1.57144218 7.96664792 4.25995416
6.49529207 10.87335609 5.49704592
5.90650445 4.83144016 9.54949961
0.45432788 10.10438456 7.06093764
0.16761889 4.05897567 8.34146102
6.89792950 6.11077690 6.45947676
6.54577090 8.79803308 10.30266967
1.07666011 6.35298677 7.99126819
0.70973295 8.58207070 8.85914826
3.14480405 9.15803534 1.30960376
2.93704553 5.68925902 4.53491441
5.25449318 9.40443325 2.17461868
5.01400488 6.22721568 3.73979299
2.57307097 6.37493688 0.13973411
3.37090734 8.60621620 5.78219005
4.33868997 6.97732381 1.61346612
5.26886686 8.37749541 4.34344788
2.30183761 10.88867129 5.71227293
2.19019046 4.58690120 9.44627069
4.60869945 10.17810447 6.88123777
4.13833240 4.15209972 8.11892309
3.10039370 6.36608554 6.79470604
2.82576261 8.52788549 9.90143139
5.17210130 6.54710816 7.95614105
4.83849751 8.69142133 8.75583525
5.21055481 13.02685291 7.68586759
4.86098564 13.67124298 5.26892149
3.15715406 11.21132644 7.48915571
--------------------------------------------------------------------------------------------------------
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 254495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. 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 1349
Maximum index for augmentation-charges 1463 (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) : 0.5880616E+03 (-0.3880820E+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 = 9089.82876723
-Hartree energ DENC = -12391.35963132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.48617537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00376888
eigenvalues EBANDS = -186.37564389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 588.06161597 eV
energy without entropy = 588.06538485 energy(sigma->0) = 588.06287227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6772917E+03 (-0.6410639E+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 = 9089.82876723
-Hartree energ DENC = -12391.35963132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.48617537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01280051
eigenvalues EBANDS = -863.65833337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23010515 eV
energy without entropy = -89.21730463 energy(sigma->0) = -89.22583831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.7272800E+02 (-0.7073669E+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 = 9089.82876723
-Hartree energ DENC = -12391.35963132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.48617537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00002877
eigenvalues EBANDS = -936.39910905
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.95810907 eV
energy without entropy = -161.95808030 energy(sigma->0) = -161.95809948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.3323943E+01 (-0.3299759E+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 = 9089.82876723
-Hartree energ DENC = -12391.35963132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.48617537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00073607
eigenvalues EBANDS = -939.72234451
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.28205183 eV
energy without entropy = -165.28131577 energy(sigma->0) = -165.28180648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.1517906E+00 (-0.1516915E+00)
number of electron 135.9999941 magnetization 30.4840812
augmentation part -6.9825177 magnetization 25.9927292
Broyden mixing:
rms(total) = 0.24380E+01 rms(broyden)= 0.24379E+01
rms(prec ) = 0.25496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12391.35963132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.48617537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00077873
eigenvalues EBANDS = -939.87409247
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.43384246 eV
energy without entropy = -165.43306372 energy(sigma->0) = -165.43358288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.2377972E+02 (-0.5270849E+01)
number of electron 135.9999952 magnetization 25.9471390
augmentation part -7.1502790 magnetization 21.4925856
Broyden mixing:
rms(total) = 0.15502E+01 rms(broyden)= 0.15500E+01
rms(prec ) = 0.16117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12479.46270193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.03348493
PAW double counting = 6045.69949579 -5485.91806828
entropy T*S EENTRO = -0.01236864
eigenvalues EBANDS = -843.84354585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.65411892 eV
energy without entropy = -141.64175028 energy(sigma->0) = -141.64999604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.3591913E+01 (-0.1257091E+01)
number of electron 135.9999950 magnetization 20.5250539
augmentation part -7.1273658 magnetization 16.1041593
Broyden mixing:
rms(total) = 0.10340E+01 rms(broyden)= 0.10339E+01
rms(prec ) = 0.10763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
0.6999 1.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12528.22905789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.36707054
PAW double counting = 8998.36174096 -8439.56668318
entropy T*S EENTRO = -0.01056901
eigenvalues EBANDS = -795.16712132
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.06220607 eV
energy without entropy = -138.05163705 energy(sigma->0) = -138.05868306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.2327921E+00 (-0.3808778E+00)
number of electron 135.9999949 magnetization 16.6249752
augmentation part -7.0641695 magnetization 12.8061906
Broyden mixing:
rms(total) = 0.67303E+00 rms(broyden)= 0.67302E+00
rms(prec ) = 0.69126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
2.4320 0.9117 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12580.60437615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.55503152
PAW double counting = 11883.70959243 -11325.60036058
entropy T*S EENTRO = -0.00978784
eigenvalues EBANDS = -744.15158939
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.29499813 eV
energy without entropy = -138.28521030 energy(sigma->0) = -138.29173552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.3824064E+01 (-0.1414241E+00)
number of electron 135.9999950 magnetization 11.8539591
augmentation part -7.0559145 magnetization 8.5594999
Broyden mixing:
rms(total) = 0.51154E+00 rms(broyden)= 0.51154E+00
rms(prec ) = 0.51658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
2.7266 1.2572 0.7412 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12607.87803823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.72172901
PAW double counting = 13061.69326064 -12503.80174933
entropy T*S EENTRO = -0.00956675
eigenvalues EBANDS = -719.31779398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.11906173 eV
energy without entropy = -142.10949497 energy(sigma->0) = -142.11587281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8680225E+01 (-0.3918610E+00)
number of electron 135.9999951 magnetization 6.8625381
augmentation part -7.0303347 magnetization 4.4369340
Broyden mixing:
rms(total) = 0.37360E+00 rms(broyden)= 0.37359E+00
rms(prec ) = 0.37871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
3.4750 1.9700 0.8395 0.6433 0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12625.54009242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.66131415
PAW double counting = 13229.99499309 -12671.95325320
entropy T*S EENTRO = -0.00925078
eigenvalues EBANDS = -705.54692409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.79928663 eV
energy without entropy = -150.79003585 energy(sigma->0) = -150.79620304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) :-0.8704369E+01 (-0.6078769E+00)
number of electron 135.9999951 magnetization 4.0752934
augmentation part -6.9877177 magnetization 2.1738348
Broyden mixing:
rms(total) = 0.21296E+00 rms(broyden)= 0.21295E+00
rms(prec ) = 0.22217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7815
5.1741 2.4279 0.9814 0.7456 0.7456 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12633.24559841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.93153062
PAW double counting = 12901.02896313 -12342.66629236
entropy T*S EENTRO = 0.02776822
eigenvalues EBANDS = -701.63352076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.50365589 eV
energy without entropy = -159.53142411 energy(sigma->0) = -159.51291196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.4958102E+01 (-0.4289907E+00)
number of electron 135.9999951 magnetization 3.6224624
augmentation part -6.9712554 magnetization 1.6661616
Broyden mixing:
rms(total) = 0.11963E+00 rms(broyden)= 0.11962E+00
rms(prec ) = 0.13898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7852
5.6725 2.5547 1.0825 1.0825 0.7511 0.7511 0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12629.90427208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.10973321
PAW double counting = 12548.50746868 -11989.96672836
entropy T*S EENTRO = 0.03607123
eigenvalues EBANDS = -706.94111904
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.46175786 eV
energy without entropy = -164.49782909 energy(sigma->0) = -164.47378161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.1869245E+01 (-0.1538916E+00)
number of electron 135.9999951 magnetization 2.9482975
augmentation part -6.9793267 magnetization 0.9645140
Broyden mixing:
rms(total) = 0.78106E-01 rms(broyden)= 0.78092E-01
rms(prec ) = 0.97325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8311
6.3107 2.7457 1.6746 1.0141 0.8149 0.8149 0.6493 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12617.72036860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62786768
PAW double counting = 12376.19558858 -11817.61738362
entropy T*S EENTRO = 0.03367891
eigenvalues EBANDS = -719.51120548
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.33100297 eV
energy without entropy = -166.36468187 energy(sigma->0) = -166.34222927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.7026386E+00 (-0.4146350E-01)
number of electron 135.9999951 magnetization 2.4495459
augmentation part -6.9892098 magnetization 0.4701680
Broyden mixing:
rms(total) = 0.45779E-01 rms(broyden)= 0.45773E-01
rms(prec ) = 0.58510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
6.6289 2.8082 2.0079 0.9983 0.9983 0.8205 0.8205 0.6462 0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12604.84470309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.46909702
PAW double counting = 12282.63093836 -11724.01726141
entropy T*S EENTRO = 0.03232143
eigenvalues EBANDS = -732.28239476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.03364157 eV
energy without entropy = -167.06596300 energy(sigma->0) = -167.04441538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4783166E+00 (-0.3125333E-01)
number of electron 135.9999951 magnetization 2.3316759
augmentation part -6.9888337 magnetization 0.3631307
Broyden mixing:
rms(total) = 0.32123E-01 rms(broyden)= 0.32112E-01
rms(prec ) = 0.42263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
6.7124 3.0257 2.1614 1.1591 1.1591 0.7535 0.7535 0.7842 0.6258 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12596.70666468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.03545744
PAW double counting = 12288.75191869 -11730.14740104
entropy T*S EENTRO = 0.03255709
eigenvalues EBANDS = -740.32346574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.51195819 eV
energy without entropy = -167.54451528 energy(sigma->0) = -167.52281055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.9518343E-01 (-0.4830028E-02)
number of electron 135.9999951 magnetization 2.2122790
augmentation part -6.9908823 magnetization 0.2461287
Broyden mixing:
rms(total) = 0.19761E-01 rms(broyden)= 0.19757E-01
rms(prec ) = 0.27835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
6.7850 3.3128 2.3762 1.3381 1.3381 0.8874 0.8874 0.7603 0.7603 0.6119
0.6119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12591.21610239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.24373817
PAW double counting = 12263.15218846 -11704.56486231
entropy T*S EENTRO = 0.03241921
eigenvalues EBANDS = -745.68360136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.60714162 eV
energy without entropy = -167.63956083 energy(sigma->0) = -167.61794803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.1307213E+00 (-0.4930747E-02)
number of electron 135.9999951 magnetization 2.1405057
augmentation part -6.9967833 magnetization 0.1755790
Broyden mixing:
rms(total) = 0.12059E-01 rms(broyden)= 0.12050E-01
rms(prec ) = 0.16839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7765
6.8070 3.3703 2.7653 1.8531 1.0895 1.0895 0.8416 0.8416 0.7094 0.7094
0.6205 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12585.21329028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.46242298
PAW double counting = 12253.04831015 -11694.48489152
entropy T*S EENTRO = 0.03255150
eigenvalues EBANDS = -751.57467475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.73786295 eV
energy without entropy = -167.77041445 energy(sigma->0) = -167.74871345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.8566291E-01 (-0.2478448E-02)
number of electron 135.9999951 magnetization 2.1057319
augmentation part -6.9979031 magnetization 0.1408547
Broyden mixing:
rms(total) = 0.95888E-02 rms(broyden)= 0.95825E-02
rms(prec ) = 0.12714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7473
6.7746 3.7543 2.7560 2.0993 1.1630 1.1630 0.8291 0.8291 0.7299 0.7299
0.6039 0.6414 0.6414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12582.34455791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.57611042
PAW double counting = 12256.77977720 -11698.22784686
entropy T*S EENTRO = 0.03259139
eigenvalues EBANDS = -754.40393418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.82352586 eV
energy without entropy = -167.85611725 energy(sigma->0) = -167.83438965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.3910550E-01 (-0.9659095E-03)
number of electron 135.9999951 magnetization 2.0551616
augmentation part -6.9971530 magnetization 0.0903265
Broyden mixing:
rms(total) = 0.57014E-02 rms(broyden)= 0.56971E-02
rms(prec ) = 0.80414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
6.7695 4.2247 2.8129 2.4178 1.2974 1.2974 0.8677 0.8677 0.9056 0.7285
0.7285 0.6143 0.6321 0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9089.82876723
-Hartree energ DENC = -12579.89930703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.66052944
PAW double counting = 12244.24628485 -11685.69545821
entropy T*S EENTRO = 0.03256846
eigenvalues EBANDS = -756.80274490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.86263136 eV
energy without entropy = -167.89519981 energy(sigma->0) = -167.87348751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------