vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 22:41:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.914 0.530 0.105- 19 2.29 3 2.44 14 2.45
2 0.861 0.236 0.422- 20 2.39 4 2.39 13 2.40
3 0.127 0.452 0.193- 17 2.31 8 2.31 7 2.40 1 2.44
4 0.114 0.291 0.341- 18 2.33 7 2.38 2 2.39 8 2.41
5 0.825 0.334 0.021- 10 2.36 14 2.36 23 2.37 7 2.37
6 0.957 0.427 0.527- 8 2.39 11 2.42 13 2.44 24 2.46 9 2.51
7 0.087 0.335 0.138- 21 2.34 5 2.37 4 2.38 3 2.40
8 0.192 0.407 0.385- 22 2.31 3 2.31 6 2.39 4 2.41 25 2.56
9 0.839 0.544 0.481- 11 2.48 6 2.51 27 2.56 24 2.65
10 0.776 0.247 0.876- 28 2.34 5 2.36 12 2.39 31 2.56
11 0.016 0.520 0.668- 25 2.39 16 2.40 6 2.42 9 2.48
12 0.027 0.208 0.767- 26 2.37 10 2.39 15 2.51
13 0.901 0.311 0.594- 2 2.40 31 2.40 15 2.42 6 2.44
14 0.844 0.447 0.944- 5 2.36 16 2.37 1 2.45 32 2.45
15 0.146 0.325 0.733- 29 2.35 13 2.42 16 2.44 12 2.51 26 2.55
16 0.099 0.438 0.821- 14 2.37 30 2.39 11 2.40 15 2.44
17 0.401 0.479 0.120- 19 2.31 3 2.31 30 2.39
18 0.393 0.274 0.422- 29 2.31 20 2.32 4 2.33
19 0.682 0.476 0.196- 1 2.29 17 2.31 24 2.39 23 2.64
20 0.657 0.320 0.356- 24 2.23 18 2.32 2 2.39 23 2.40
21 0.339 0.328 0.016- 7 2.34 23 2.38 26 2.40 30 2.47
22 0.432 0.424 0.509- 25 2.21 24 2.30 8 2.31 29 2.41
23 0.578 0.350 0.149- 5 2.37 21 2.38 20 2.40 19 2.64
24 0.690 0.430 0.401- 20 2.23 22 2.30 19 2.39 6 2.46 9 2.65
25 0.248 0.511 0.522- 35 2.10 22 2.21 11 2.39 8 2.56
26 0.287 0.237 0.874- 12 2.37 28 2.37 21 2.40 15 2.55
27 0.671 0.577 0.676- 33 1.33 32 2.30 9 2.56
28 0.538 0.214 0.753- 10 2.34 26 2.37
29 0.407 0.318 0.619- 18 2.31 15 2.35 22 2.41 31 2.41
30 0.382 0.438 0.913- 17 2.39 16 2.39 21 2.47 32 2.50
31 0.671 0.342 0.733- 13 2.40 29 2.41 10 2.56
32 0.632 0.477 0.783- 27 2.30 14 2.45 30 2.50
33 0.720 0.607 0.781- 27 1.33
34 0.617 0.688 0.499-
35 0.385 0.568 0.654- 25 2.10
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)
0.913666750 0.529712170 0.105323640
0.861130080 0.235864150 0.422397000
0.126939650 0.451659830 0.193242420
0.114011290 0.290997370 0.341143530
0.824551180 0.334491960 0.021045230
0.956962870 0.427173000 0.526503270
0.086817160 0.334531990 0.137625040
0.191716320 0.407029370 0.385436300
0.838986170 0.543507970 0.480978950
0.775597440 0.246976990 0.875931170
0.015775090 0.519782240 0.668156160
0.027125080 0.207845500 0.767328530
0.901248680 0.310921460 0.594222860
0.844489620 0.446720740 0.943913120
0.146417600 0.325022400 0.733263270
0.098740730 0.437708970 0.820637990
0.400983200 0.479204430 0.119522020
0.393312000 0.274459910 0.421508650
0.682064470 0.475520300 0.195870150
0.656844980 0.319992330 0.356176840
0.338572520 0.327722410 0.015970520
0.432291930 0.424376860 0.509168990
0.578049970 0.350312510 0.149453030
0.689946720 0.430208280 0.400788210
0.248321810 0.510572500 0.522405500
0.286632080 0.236551200 0.873626000
0.671394330 0.577117190 0.675903390
0.538307960 0.214231910 0.753113890
0.406892870 0.318465470 0.619108870
0.382367150 0.438145880 0.912812180
0.670607950 0.342159370 0.732611990
0.632448680 0.477139350 0.783400970
0.719594670 0.606757250 0.780905630
0.617423280 0.687768550 0.498883020
0.385227810 0.568020310 0.653513870
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)
0.91366675 0.52971217 0.10532364
0.86113008 0.23586415 0.42239700
0.12693965 0.45165983 0.19324242
0.11401129 0.29099737 0.34114353
0.82455118 0.33449196 0.02104523
0.95696287 0.42717300 0.52650327
0.08681716 0.33453199 0.13762504
0.19171632 0.40702937 0.38543630
0.83898617 0.54350797 0.48097895
0.77559744 0.24697699 0.87593117
0.01577509 0.51978224 0.66815616
0.02712508 0.20784550 0.76732853
0.90124868 0.31092146 0.59422286
0.84448962 0.44672074 0.94391312
0.14641760 0.32502240 0.73326327
0.09874073 0.43770897 0.82063799
0.40098320 0.47920443 0.11952202
0.39331200 0.27445991 0.42150865
0.68206447 0.47552030 0.19587015
0.65684498 0.31999233 0.35617684
0.33857252 0.32772241 0.01597052
0.43229193 0.42437686 0.50916899
0.57804997 0.35031251 0.14945303
0.68994672 0.43020828 0.40078821
0.24832181 0.51057250 0.52240550
0.28663208 0.23655120 0.87362600
0.67139433 0.57711719 0.67590339
0.53830796 0.21423191 0.75311389
0.40689287 0.31846547 0.61910887
0.38236715 0.43814588 0.91281218
0.67060795 0.34215937 0.73261199
0.63244868 0.47713935 0.78340097
0.71959467 0.60675725 0.78090563
0.61742328 0.68776855 0.49888302
0.38522781 0.56802031 0.65351387
position of ions in cartesian coordinates (Angst):
7.00151967 10.41578337 1.14141967
6.59892592 4.63782037 4.57762611
0.97275123 8.88103240 2.09421835
0.87367992 5.72191039 3.69706113
6.31861815 6.57714886 0.22807263
7.33330217 8.39954542 5.70585283
0.66528858 6.57793597 1.49147834
1.46914133 8.00345921 4.17707340
6.42923492 10.68705156 5.21249394
5.94348074 4.85633325 9.49269383
0.12088609 10.22053016 7.24098203
0.20786220 4.08688685 8.31573879
6.90635876 6.11367976 6.43974763
6.47140841 8.78391458 10.22943190
1.12201271 6.39094795 7.94656471
0.75666009 8.60671525 8.89346726
3.07277436 9.42264463 1.29529121
3.01398919 5.39673266 4.56799883
5.22672824 9.35020321 2.12269574
5.03346877 6.29204118 3.85998102
2.59451508 6.44403852 0.17307668
3.31269629 8.34456464 5.51799673
4.42965473 6.88822992 1.61966134
5.28713071 8.45922843 4.34344604
1.90291486 10.03943812 5.66144423
2.19649029 4.65132990 9.46771210
5.14496189 11.34791302 7.32494077
4.12510773 4.21246347 8.16169104
3.11806075 6.26201838 6.70944379
2.93011771 8.61530625 9.89238293
5.13893578 6.72791391 7.93950661
4.84651748 9.38203875 8.48992000
5.51432592 11.93072848 8.46287735
4.73137634 13.52366178 5.40652500
2.95203923 11.16904016 7.08229972
--------------------------------------------------------------------------------------------------------
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 254505. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. 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 1361
Maximum index for augmentation-charges 1464 (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) : 0.5825956E+03 (-0.3878132E+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 = 8974.08387967
-Hartree energ DENC = -12281.79295553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.04971178
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00961325
eigenvalues EBANDS = -185.11326986
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 582.59562397 eV
energy without entropy = 582.58601072 energy(sigma->0) = 582.59241955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.6713667E+03 (-0.6393896E+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 = 8974.08387967
-Hartree energ DENC = -12281.79295553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.04971178
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01751040
eigenvalues EBANDS = -856.45283046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77106029 eV
energy without entropy = -88.75354989 energy(sigma->0) = -88.76522349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.7135059E+02 (-0.6905354E+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 = 8974.08387967
-Hartree energ DENC = -12281.79295553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.04971178
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02707581
eigenvalues EBANDS = -927.79385423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.12164947 eV
energy without entropy = -160.09457366 energy(sigma->0) = -160.11262420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.3062338E+01 (-0.3032226E+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 = 8974.08387967
-Hartree energ DENC = -12281.79295553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.04971178
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02720353
eigenvalues EBANDS = -930.85606429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.18398725 eV
energy without entropy = -163.15678372 energy(sigma->0) = -163.17491941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.1353698E+00 (-0.1352646E+00)
number of electron 135.9999980 magnetization 30.4824095
augmentation part -6.9737578 magnetization 25.9678706
Broyden mixing:
rms(total) = 0.24647E+01 rms(broyden)= 0.24645E+01
rms(prec ) = 0.25906E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12281.79295553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.04971178
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02723764
eigenvalues EBANDS = -930.99139997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.31935704 eV
energy without entropy = -163.29211940 energy(sigma->0) = -163.31027783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.2129832E+02 (-0.5834442E+01)
number of electron 135.9999987 magnetization 28.2933236
augmentation part -7.5333429 magnetization 22.4876293
Broyden mixing:
rms(total) = 0.20215E+01 rms(broyden)= 0.20203E+01
rms(prec ) = 0.22343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12373.59580590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.88926821
PAW double counting = 5973.19580364 -5413.46264905
entropy T*S EENTRO = 0.02189314
eigenvalues EBANDS = -833.46267733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.02103635 eV
energy without entropy = -142.04292948 energy(sigma->0) = -142.02833406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.6589657E+00 (-0.4169593E+01)
number of electron 135.9999980 magnetization 22.2280835
augmentation part -6.9810472 magnetization 17.2576565
Broyden mixing:
rms(total) = 0.14089E+01 rms(broyden)= 0.14077E+01
rms(prec ) = 0.15143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9305
1.4471 0.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12380.08280232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.90861006
PAW double counting = 7340.14234049 -6780.69444472
entropy T*S EENTRO = -0.03256471
eigenvalues EBANDS = -827.27558812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.68000207 eV
energy without entropy = -142.64743736 energy(sigma->0) = -142.66914717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) : 0.3689393E+01 (-0.7391574E+00)
number of electron 135.9999981 magnetization 18.6059730
augmentation part -6.9473178 magnetization 14.1456250
Broyden mixing:
rms(total) = 0.87452E+00 rms(broyden)= 0.87438E+00
rms(prec ) = 0.92552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0588
2.0677 0.6745 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12456.17499268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.93435054
PAW double counting = 11128.27440644 -10569.92605104
entropy T*S EENTRO = -0.00946359
eigenvalues EBANDS = -751.39182537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.99060942 eV
energy without entropy = -138.98114583 energy(sigma->0) = -138.98745489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.1990232E+01 (-0.4821923E+00)
number of electron 135.9999984 magnetization 15.6151318
augmentation part -7.0568062 magnetization 11.4047195
Broyden mixing:
rms(total) = 0.58110E+00 rms(broyden)= 0.58094E+00
rms(prec ) = 0.59763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.5052 0.9648 0.4470 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12488.33781856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.87424129
PAW double counting = 12547.35421654 -11989.33866253
entropy T*S EENTRO = -0.01112131
eigenvalues EBANDS = -720.94488141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.98084119 eV
energy without entropy = -140.96971988 energy(sigma->0) = -140.97713409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.4070740E+01 (-0.1731917E+00)
number of electron 135.9999985 magnetization 10.9330482
augmentation part -7.1010144 magnetization 7.3172704
Broyden mixing:
rms(total) = 0.49381E+00 rms(broyden)= 0.49375E+00
rms(prec ) = 0.50264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
2.6037 0.9957 0.9957 0.4376 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12503.79685163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.01297306
PAW double counting = 12913.36561350 -12355.27565156
entropy T*S EENTRO = -0.00229660
eigenvalues EBANDS = -707.50108916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.05158114 eV
energy without entropy = -145.04928455 energy(sigma->0) = -145.05081561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.7295699E+01 (-0.3775036E+00)
number of electron 135.9999984 magnetization 6.5208696
augmentation part -7.0582631 magnetization 3.7806119
Broyden mixing:
rms(total) = 0.33195E+00 rms(broyden)= 0.33193E+00
rms(prec ) = 0.33523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
3.5270 2.2879 0.9234 0.4381 0.6218 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12512.98296506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.46530982
PAW double counting = 12603.37884403 -12044.98277612
entropy T*S EENTRO = 0.01266609
eigenvalues EBANDS = -701.47940694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.34728045 eV
energy without entropy = -152.35994654 energy(sigma->0) = -152.35150248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.7234078E+01 (-0.4887536E+00)
number of electron 135.9999984 magnetization 5.3831975
augmentation part -7.0196054 magnetization 3.2074466
Broyden mixing:
rms(total) = 0.23132E+00 rms(broyden)= 0.23129E+00
rms(prec ) = 0.24177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
4.0885 2.2807 0.9244 0.9244 0.4365 0.6584 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12520.21817378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.97792542
PAW double counting = 12295.36610635 -11736.74478214
entropy T*S EENTRO = 0.02365044
eigenvalues EBANDS = -697.20190144
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.58135862 eV
energy without entropy = -159.60500906 energy(sigma->0) = -159.58924210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3044443E+01 (-0.2011090E+00)
number of electron 135.9999984 magnetization 3.8715614
augmentation part -7.0284850 magnetization 1.9379545
Broyden mixing:
rms(total) = 0.16384E+00 rms(broyden)= 0.16380E+00
rms(prec ) = 0.17868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
5.0308 2.4803 1.1844 1.1844 0.4376 0.7648 0.7648 0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12518.04125774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88195002
PAW double counting = 12235.15064113 -11676.51448888
entropy T*S EENTRO = 0.01913193
eigenvalues EBANDS = -700.52954537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.62580158 eV
energy without entropy = -162.64493351 energy(sigma->0) = -162.63217889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.2053146E+01 (-0.1622926E+00)
number of electron 135.9999984 magnetization 2.3119885
augmentation part -7.0296446 magnetization 0.7034774
Broyden mixing:
rms(total) = 0.93133E-01 rms(broyden)= 0.93084E-01
rms(prec ) = 0.10500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
6.5491 2.5329 1.8513 0.9583 0.9583 0.4377 0.8044 0.6772 0.5775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12506.29755727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54340889
PAW double counting = 12017.50135875 -11458.77258837
entropy T*S EENTRO = 0.00832275
eigenvalues EBANDS = -712.74674187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.67894751 eV
energy without entropy = -164.68727027 energy(sigma->0) = -164.68172176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.1036789E+01 (-0.8840207E-01)
number of electron 135.9999983 magnetization 1.9546305
augmentation part -7.0287811 magnetization 0.6519745
Broyden mixing:
rms(total) = 0.56030E-01 rms(broyden)= 0.55990E-01
rms(prec ) = 0.66450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
7.0265 2.4682 2.0902 0.9717 0.9717 0.4377 0.8283 0.8283 0.5914 0.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12496.29598665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.48752787
PAW double counting = 11912.60916928 -11353.82316052
entropy T*S EENTRO = -0.00056079
eigenvalues EBANDS = -722.88933752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.71573670 eV
energy without entropy = -165.71517591 energy(sigma->0) = -165.71554977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.3447833E+00 (-0.1230096E-01)
number of electron 135.9999983 magnetization 1.6080958
augmentation part -7.0325456 magnetization 0.4051527
Broyden mixing:
rms(total) = 0.36338E-01 rms(broyden)= 0.36329E-01
rms(prec ) = 0.47434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
7.4361 2.7240 2.1182 1.1312 1.1312 0.8829 0.8829 0.4377 0.7548 0.5875
0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12491.93221712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.86869040
PAW double counting = 11912.44290815 -11353.67990233
entropy T*S EENTRO = -0.00251504
eigenvalues EBANDS = -727.19177061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.06051998 eV
energy without entropy = -166.05800493 energy(sigma->0) = -166.05968163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1903136E+00 (-0.5030179E-02)
number of electron 135.9999983 magnetization 1.3503067
augmentation part -7.0367381 magnetization 0.2444401
Broyden mixing:
rms(total) = 0.23953E-01 rms(broyden)= 0.23947E-01
rms(prec ) = 0.31666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
7.7003 2.6514 2.2320 1.3582 1.3582 0.9043 0.9043 0.4377 0.7281 0.7281
0.5997 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12485.30185530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.20486207
PAW double counting = 11868.86482807 -11310.11336839
entropy T*S EENTRO = -0.00348714
eigenvalues EBANDS = -733.66375610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.25083357 eV
energy without entropy = -166.24734643 energy(sigma->0) = -166.24967119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.1340976E+00 (-0.3829100E-02)
number of electron 135.9999983 magnetization 1.2175120
augmentation part -7.0385490 magnetization 0.1599631
Broyden mixing:
rms(total) = 0.13653E-01 rms(broyden)= 0.13649E-01
rms(prec ) = 0.19930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
7.8564 2.7909 2.7909 1.7636 1.1786 1.0358 0.9053 0.9053 0.4377 0.7130
0.6943 0.5907 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12480.67797322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.39820260
PAW double counting = 11871.89918806 -11313.16974472
entropy T*S EENTRO = -0.00322659
eigenvalues EBANDS = -738.20663950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.38493119 eV
energy without entropy = -166.38170460 energy(sigma->0) = -166.38385566
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----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.8037302E-01 (-0.9508222E-03)
number of electron 135.9999983 magnetization 1.1612275
augmentation part -7.0407044 magnetization 0.1265620
Broyden mixing:
rms(total) = 0.91626E-02 rms(broyden)= 0.91576E-02
rms(prec ) = 0.13156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6862
7.8977 2.9654 2.9654 1.6973 1.2220 1.2220 0.9236 0.9236 0.4377 0.7544
0.7544 0.5841 0.6295 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8974.08387967
-Hartree energ DENC = -12476.70871809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.54245020
PAW double counting = 11873.53883240 -11314.82490797
entropy T*S EENTRO = -0.00301765
eigenvalues EBANDS = -742.09671007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.46530421 eV
energy without entropy = -166.46228656 energy(sigma->0) = -166.46429832
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----------------------------------------- Iteration 1( 20) ---------------------------------------