I try to calculate Tc of Be2Li as in the article http://link.aps.org/doi/10.1103/PhysRevB.78.172501 for 20x20x20 k-mesh and 2x2x2, 4x4x4, 5x5x5 qpt subgrid.
I can get the nearly same phonon band structure but the calculated Tc is very low(0.315 K, lambda=0.53 for 5x5x5 and mustar=0.1 and decreasing with increasing q-grid or mustar) from the Tc given in article(2.5K and lambda=0.41). here is my files for calculation:
MAIN Calculation files
files
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input.Be2Li_82GPaphonon
output.BeLi2_82GPaphonon
Be2Li_82GPaphononi
Be2Li_82GPaphonono
Be2Li_82GPaphononv
04-Be.LDA.fhi
03-Li.LDA.fhi
input.Be2Li_82GPaphonon
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#
# the sequence of datasets makes the ground states and
# all of the explicit perturbations of the single
# Al atom in all directions, for the irreducible
# qpoints in a 5x5x5 subgrid.
#
# Note that the q-point grid(5x5x5) must be a sub-grid of the k-point grid (20x20x20)
#
ndtset 16
#
# DATASET 1 : make ground state wavefunctions and density
#
tolwfr1 1.0d-20
nline1 8 # This is to expedite the convergence of higher-lying bands
rfphon1 0 # for DS1 do _not_ do perturbation
nqpt1 0 # for DS1 do _not_ do perturbation
prtwf1 1 # need GS wavefunctions for further runs
getwfk1 0
# enforce calculation of forces at each SCF step
optforces 1
# qpt grid generated for 5 5 5
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 2.00000000E-01 0.00000000E+00 0.00000000E+00
qpt4 4.00000000E-01 0.00000000E+00 0.00000000E+00
qpt5 2.00000000E-01 2.00000000E-01 0.00000000E+00
qpt6 4.00000000E-01 2.00000000E-01 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 2.00000000E-01
qpt8 2.00000000E-01 0.00000000E+00 2.00000000E-01
qpt9 4.00000000E-01 0.00000000E+00 2.00000000E-01
qpt10 2.00000000E-01 2.00000000E-01 2.00000000E-01
qpt11 4.00000000E-01 2.00000000E-01 2.00000000E-01
qpt12 0.00000000E+00 0.00000000E+00 4.00000000E-01
qpt13 2.00000000E-01 0.00000000E+00 4.00000000E-01
qpt14 4.00000000E-01 0.00000000E+00 4.00000000E-01
qpt15 2.00000000E-01 2.00000000E-01 4.00000000E-01
qpt16 4.00000000E-01 2.00000000E-01 4.00000000E-01
#
# general data for all phonon calculations:
#
rfatpol 1 6 rfdir 1 1 1
rfphon 1
prtwf 0 # for response function runs, do not keep first order wavefunctions
tolvrs 1.0e-5
getwfk 1
nqpt 1
prepgkk 1 # force all perturbations to be calculated for q-points considered
prtgkk 1 # print out GKK files containing electron-phonon coupling
#
# Common data for GS and perturbation runs
#
#
# the kpoint grid is minimalistic to keep the calculation
# manageable.
#
ngkpt 20 20 20
kptopt 3 # keep all k-points. Also for ground state, because of eventual transport calculations
#
# use a centered grid for the kpoints: obligatory for el-ph for the moment
#
nshiftk 1
shiftk 0.0 0.0 0.0
#
# as is the kinetic energy cutoff
#
ecut 18.0
#
# include metallic occupation function with a small smearing
#
occopt 3
tsmear 0.001
nstep 800
##### space group Pm -3 (#200); Bravais cP (primitive cubic)-unit-cell contents ###
#Definition of the unit cell
acell 5.8684705768E+00 5.8684705768E+00 7.3408254340E+00 Bohr
angdeg 2*90 120
spgroup 191
brvltt -1
chkprim 0
natrd 6
ntypat 2
typat 1 1 2 1 2 1
znucl 4 3
nband 15
natom 6
xred -7.7814870562E-19 -7.7814870562E-19 2.7352482351E-01
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 -4.7426742443E-19
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 -4.7426742443E-19
7.7814870562E-19 7.7814870562E-19 7.2647517649E-01
DDB Merge input
mergeddb.in
Code: Select all
Be2Li_82GPaphonon.ddb.out
Total ddb for Be2Li 82GPa hR system
15
Be2Li_82GPaphonono_DS2_DDB
Be2Li_82GPaphonono_DS3_DDB
Be2Li_82GPaphonono_DS4_DDB
Be2Li_82GPaphonono_DS5_DDB
Be2Li_82GPaphonono_DS6_DDB
Be2Li_82GPaphonono_DS7_DDB
Be2Li_82GPaphonono_DS8_DDB
Be2Li_82GPaphonono_DS9_DDB
Be2Li_82GPaphonono_DS10_DDB
Be2Li_82GPaphonono_DS11_DDB
Be2Li_82GPaphonono_DS12_DDB
Be2Li_82GPaphonono_DS13_DDB
Be2Li_82GPaphonono_DS14_DDB
Be2Li_82GPaphonono_DS15_DDB
Be2Li_82GPaphonono_DS16_DDB
GKK merge input
mergegkk.in
Code: Select all
Be2Li_82GPaphonono_GKK.bin # Name of output file
0 # binary (0) or ascii (1) output
Be2Li_82GPaphonono_DS1_WFK # GS wavefunction file
0 270 270 # number of 1WF files, of GKK files, and of perturbations in the GKK files
Be2Li_82GPaphonono_DS2_GKK1 # DS2
Be2Li_82GPaphonono_DS2_GKK2
Be2Li_82GPaphonono_DS2_GKK3
Be2Li_82GPaphonono_DS2_GKK4
Be2Li_82GPaphonono_DS2_GKK5
Be2Li_82GPaphonono_DS2_GKK6
Be2Li_82GPaphonono_DS2_GKK7
Be2Li_82GPaphonono_DS2_GKK8
Be2Li_82GPaphonono_DS2_GKK9
Be2Li_82GPaphonono_DS2_GKK10
Be2Li_82GPaphonono_DS2_GKK11
Be2Li_82GPaphonono_DS2_GKK12
Be2Li_82GPaphonono_DS2_GKK13
Be2Li_82GPaphonono_DS2_GKK14
Be2Li_82GPaphonono_DS2_GKK15
Be2Li_82GPaphonono_DS2_GKK16
Be2Li_82GPaphonono_DS2_GKK17
Be2Li_82GPaphonono_DS2_GKK18
Be2Li_82GPaphonono_DS3_GKK1 # DS3
Be2Li_82GPaphonono_DS3_GKK2
Be2Li_82GPaphonono_DS3_GKK3
Be2Li_82GPaphonono_DS3_GKK4
Be2Li_82GPaphonono_DS3_GKK5
Be2Li_82GPaphonono_DS3_GKK6
Be2Li_82GPaphonono_DS3_GKK7
Be2Li_82GPaphonono_DS3_GKK8
Be2Li_82GPaphonono_DS3_GKK9
Be2Li_82GPaphonono_DS3_GKK10
Be2Li_82GPaphonono_DS3_GKK11
Be2Li_82GPaphonono_DS3_GKK12
Be2Li_82GPaphonono_DS3_GKK13
Be2Li_82GPaphonono_DS3_GKK14
Be2Li_82GPaphonono_DS3_GKK15
Be2Li_82GPaphonono_DS3_GKK16
Be2Li_82GPaphonono_DS3_GKK17
Be2Li_82GPaphonono_DS3_GKK18
Be2Li_82GPaphonono_DS4_GKK1 #DS4
Be2Li_82GPaphonono_DS4_GKK2
Be2Li_82GPaphonono_DS4_GKK3
Be2Li_82GPaphonono_DS4_GKK4
Be2Li_82GPaphonono_DS4_GKK5
Be2Li_82GPaphonono_DS4_GKK6
Be2Li_82GPaphonono_DS4_GKK7
Be2Li_82GPaphonono_DS4_GKK8
Be2Li_82GPaphonono_DS4_GKK9
Be2Li_82GPaphonono_DS4_GKK10
Be2Li_82GPaphonono_DS4_GKK11
Be2Li_82GPaphonono_DS4_GKK12
Be2Li_82GPaphonono_DS4_GKK13
Be2Li_82GPaphonono_DS4_GKK14
Be2Li_82GPaphonono_DS4_GKK15
Be2Li_82GPaphonono_DS4_GKK16
Be2Li_82GPaphonono_DS4_GKK17
Be2Li_82GPaphonono_DS4_GKK18
Be2Li_82GPaphonono_DS5_GKK1 #DS5
Be2Li_82GPaphonono_DS5_GKK2
Be2Li_82GPaphonono_DS5_GKK3
Be2Li_82GPaphonono_DS5_GKK4
Be2Li_82GPaphonono_DS5_GKK5
Be2Li_82GPaphonono_DS5_GKK6
Be2Li_82GPaphonono_DS5_GKK7
Be2Li_82GPaphonono_DS5_GKK8
Be2Li_82GPaphonono_DS5_GKK9
Be2Li_82GPaphonono_DS5_GKK10
Be2Li_82GPaphonono_DS5_GKK11
Be2Li_82GPaphonono_DS5_GKK12
Be2Li_82GPaphonono_DS5_GKK13
Be2Li_82GPaphonono_DS5_GKK14
Be2Li_82GPaphonono_DS5_GKK15
Be2Li_82GPaphonono_DS5_GKK16
Be2Li_82GPaphonono_DS5_GKK17
Be2Li_82GPaphonono_DS5_GKK18
Be2Li_82GPaphonono_DS6_GKK1 # DS6
Be2Li_82GPaphonono_DS6_GKK2
Be2Li_82GPaphonono_DS6_GKK3
Be2Li_82GPaphonono_DS6_GKK4
Be2Li_82GPaphonono_DS6_GKK5
Be2Li_82GPaphonono_DS6_GKK6
Be2Li_82GPaphonono_DS6_GKK7
Be2Li_82GPaphonono_DS6_GKK8
Be2Li_82GPaphonono_DS6_GKK9
Be2Li_82GPaphonono_DS6_GKK10
Be2Li_82GPaphonono_DS6_GKK11
Be2Li_82GPaphonono_DS6_GKK12
Be2Li_82GPaphonono_DS6_GKK13
Be2Li_82GPaphonono_DS6_GKK14
Be2Li_82GPaphonono_DS6_GKK15
Be2Li_82GPaphonono_DS6_GKK16
Be2Li_82GPaphonono_DS6_GKK17
Be2Li_82GPaphonono_DS6_GKK18
Be2Li_82GPaphonono_DS7_GKK1 # DS7
Be2Li_82GPaphonono_DS7_GKK2
Be2Li_82GPaphonono_DS7_GKK3
Be2Li_82GPaphonono_DS7_GKK4
Be2Li_82GPaphonono_DS7_GKK5
Be2Li_82GPaphonono_DS7_GKK6
Be2Li_82GPaphonono_DS7_GKK7
Be2Li_82GPaphonono_DS7_GKK8
Be2Li_82GPaphonono_DS7_GKK9
Be2Li_82GPaphonono_DS7_GKK10
Be2Li_82GPaphonono_DS7_GKK11
Be2Li_82GPaphonono_DS7_GKK12
Be2Li_82GPaphonono_DS7_GKK13
Be2Li_82GPaphonono_DS7_GKK14
Be2Li_82GPaphonono_DS7_GKK15
Be2Li_82GPaphonono_DS7_GKK16
Be2Li_82GPaphonono_DS7_GKK17
Be2Li_82GPaphonono_DS7_GKK18
Be2Li_82GPaphonono_DS8_GKK1 # DS8
Be2Li_82GPaphonono_DS8_GKK2
Be2Li_82GPaphonono_DS8_GKK3
Be2Li_82GPaphonono_DS8_GKK4
Be2Li_82GPaphonono_DS8_GKK5
Be2Li_82GPaphonono_DS8_GKK6
Be2Li_82GPaphonono_DS8_GKK7
Be2Li_82GPaphonono_DS8_GKK8
Be2Li_82GPaphonono_DS8_GKK9
Be2Li_82GPaphonono_DS8_GKK10
Be2Li_82GPaphonono_DS8_GKK11
Be2Li_82GPaphonono_DS8_GKK12
Be2Li_82GPaphonono_DS8_GKK13
Be2Li_82GPaphonono_DS8_GKK14
Be2Li_82GPaphonono_DS8_GKK15
Be2Li_82GPaphonono_DS8_GKK16
Be2Li_82GPaphonono_DS8_GKK17
Be2Li_82GPaphonono_DS8_GKK18
Be2Li_82GPaphonono_DS9_GKK1 # DS9
Be2Li_82GPaphonono_DS9_GKK2
Be2Li_82GPaphonono_DS9_GKK3
Be2Li_82GPaphonono_DS9_GKK4
Be2Li_82GPaphonono_DS9_GKK5
Be2Li_82GPaphonono_DS9_GKK6
Be2Li_82GPaphonono_DS9_GKK7
Be2Li_82GPaphonono_DS9_GKK8
Be2Li_82GPaphonono_DS9_GKK9
Be2Li_82GPaphonono_DS9_GKK10
Be2Li_82GPaphonono_DS9_GKK11
Be2Li_82GPaphonono_DS9_GKK12
Be2Li_82GPaphonono_DS9_GKK13
Be2Li_82GPaphonono_DS9_GKK14
Be2Li_82GPaphonono_DS9_GKK15
Be2Li_82GPaphonono_DS9_GKK16
Be2Li_82GPaphonono_DS9_GKK17
Be2Li_82GPaphonono_DS9_GKK18
Be2Li_82GPaphonono_DS10_GKK1 # DS10
Be2Li_82GPaphonono_DS10_GKK2
Be2Li_82GPaphonono_DS10_GKK3
Be2Li_82GPaphonono_DS10_GKK4
Be2Li_82GPaphonono_DS10_GKK5
Be2Li_82GPaphonono_DS10_GKK6
Be2Li_82GPaphonono_DS10_GKK7
Be2Li_82GPaphonono_DS10_GKK8
Be2Li_82GPaphonono_DS10_GKK9
Be2Li_82GPaphonono_DS10_GKK10
Be2Li_82GPaphonono_DS10_GKK11
Be2Li_82GPaphonono_DS10_GKK12
Be2Li_82GPaphonono_DS10_GKK13
Be2Li_82GPaphonono_DS10_GKK14
Be2Li_82GPaphonono_DS10_GKK15
Be2Li_82GPaphonono_DS10_GKK16
Be2Li_82GPaphonono_DS10_GKK17
Be2Li_82GPaphonono_DS10_GKK18
Be2Li_82GPaphonono_DS11_GKK1 # DS11
Be2Li_82GPaphonono_DS11_GKK2
Be2Li_82GPaphonono_DS11_GKK3
Be2Li_82GPaphonono_DS11_GKK4
Be2Li_82GPaphonono_DS11_GKK5
Be2Li_82GPaphonono_DS11_GKK6
Be2Li_82GPaphonono_DS11_GKK7
Be2Li_82GPaphonono_DS11_GKK8
Be2Li_82GPaphonono_DS11_GKK9
Be2Li_82GPaphonono_DS11_GKK10
Be2Li_82GPaphonono_DS11_GKK11
Be2Li_82GPaphonono_DS11_GKK12
Be2Li_82GPaphonono_DS11_GKK13
Be2Li_82GPaphonono_DS11_GKK14
Be2Li_82GPaphonono_DS11_GKK15
Be2Li_82GPaphonono_DS11_GKK16
Be2Li_82GPaphonono_DS11_GKK17
Be2Li_82GPaphonono_DS11_GKK18
Be2Li_82GPaphonono_DS12_GKK1 # DS12
Be2Li_82GPaphonono_DS12_GKK2
Be2Li_82GPaphonono_DS12_GKK3
Be2Li_82GPaphonono_DS12_GKK4
Be2Li_82GPaphonono_DS12_GKK5
Be2Li_82GPaphonono_DS12_GKK6
Be2Li_82GPaphonono_DS12_GKK7
Be2Li_82GPaphonono_DS12_GKK8
Be2Li_82GPaphonono_DS12_GKK9
Be2Li_82GPaphonono_DS12_GKK10
Be2Li_82GPaphonono_DS12_GKK11
Be2Li_82GPaphonono_DS12_GKK12
Be2Li_82GPaphonono_DS12_GKK13
Be2Li_82GPaphonono_DS12_GKK14
Be2Li_82GPaphonono_DS12_GKK15
Be2Li_82GPaphonono_DS12_GKK16
Be2Li_82GPaphonono_DS12_GKK17
Be2Li_82GPaphonono_DS12_GKK18
Be2Li_82GPaphonono_DS13_GKK1 # DS13
Be2Li_82GPaphonono_DS13_GKK2
Be2Li_82GPaphonono_DS13_GKK3
Be2Li_82GPaphonono_DS13_GKK4
Be2Li_82GPaphonono_DS13_GKK5
Be2Li_82GPaphonono_DS13_GKK6
Be2Li_82GPaphonono_DS13_GKK7
Be2Li_82GPaphonono_DS13_GKK8
Be2Li_82GPaphonono_DS13_GKK9
Be2Li_82GPaphonono_DS13_GKK10
Be2Li_82GPaphonono_DS13_GKK11
Be2Li_82GPaphonono_DS13_GKK12
Be2Li_82GPaphonono_DS13_GKK13
Be2Li_82GPaphonono_DS13_GKK14
Be2Li_82GPaphonono_DS13_GKK15
Be2Li_82GPaphonono_DS13_GKK16
Be2Li_82GPaphonono_DS13_GKK17
Be2Li_82GPaphonono_DS13_GKK18
Be2Li_82GPaphonono_DS14_GKK1 # DS14
Be2Li_82GPaphonono_DS14_GKK2
Be2Li_82GPaphonono_DS14_GKK3
Be2Li_82GPaphonono_DS14_GKK4
Be2Li_82GPaphonono_DS14_GKK5
Be2Li_82GPaphonono_DS14_GKK6
Be2Li_82GPaphonono_DS14_GKK7
Be2Li_82GPaphonono_DS14_GKK8
Be2Li_82GPaphonono_DS14_GKK9
Be2Li_82GPaphonono_DS14_GKK10
Be2Li_82GPaphonono_DS14_GKK11
Be2Li_82GPaphonono_DS14_GKK12
Be2Li_82GPaphonono_DS14_GKK13
Be2Li_82GPaphonono_DS14_GKK14
Be2Li_82GPaphonono_DS14_GKK15
Be2Li_82GPaphonono_DS14_GKK16
Be2Li_82GPaphonono_DS14_GKK17
Be2Li_82GPaphonono_DS14_GKK18
Be2Li_82GPaphonono_DS15_GKK1 # DS15
Be2Li_82GPaphonono_DS15_GKK2
Be2Li_82GPaphonono_DS15_GKK3
Be2Li_82GPaphonono_DS15_GKK4
Be2Li_82GPaphonono_DS15_GKK5
Be2Li_82GPaphonono_DS15_GKK6
Be2Li_82GPaphonono_DS15_GKK7
Be2Li_82GPaphonono_DS15_GKK8
Be2Li_82GPaphonono_DS15_GKK9
Be2Li_82GPaphonono_DS15_GKK10
Be2Li_82GPaphonono_DS15_GKK11
Be2Li_82GPaphonono_DS15_GKK12
Be2Li_82GPaphonono_DS15_GKK13
Be2Li_82GPaphonono_DS15_GKK14
Be2Li_82GPaphonono_DS15_GKK15
Be2Li_82GPaphonono_DS15_GKK16
Be2Li_82GPaphonono_DS15_GKK17
Be2Li_82GPaphonono_DS15_GKK18
Be2Li_82GPaphonono_DS16_GKK1 # DS16
Be2Li_82GPaphonono_DS16_GKK2
Be2Li_82GPaphonono_DS16_GKK3
Be2Li_82GPaphonono_DS16_GKK4
Be2Li_82GPaphonono_DS16_GKK5
Be2Li_82GPaphonono_DS16_GKK6
Be2Li_82GPaphonono_DS16_GKK7
Be2Li_82GPaphonono_DS16_GKK8
Be2Li_82GPaphonono_DS16_GKK9
Be2Li_82GPaphonono_DS16_GKK10
Be2Li_82GPaphonono_DS16_GKK11
Be2Li_82GPaphonono_DS16_GKK12
Be2Li_82GPaphonono_DS16_GKK13
Be2Li_82GPaphonono_DS16_GKK14
Be2Li_82GPaphonono_DS16_GKK15
Be2Li_82GPaphonono_DS16_GKK16
Be2Li_82GPaphonono_DS16_GKK17
Be2Li_82GPaphonono_DS16_GKK18
ANADDB analysis files
elphonon.files
Code: Select all
elphonon.in
Be2Li_82GPa_kpt20x20x20_qpt5x5x5_mustar0.10.out
Be2Li_82GPaphonon.ddb.out
moldyn
Be2Li_82GPaphonono_GKK.bin
Be2Li_82GPaaphonon.ep
xxx
elphonon.in
Code: Select all
# turn on calculation of the electron-phonon quantities
elphflag 1
# Path in reciprocal space along which the phonon linewidths
# and band structure will be calculated
nqpath 7
qpath
0 0 0 #G
1/2 0 0 #M
1/3 1/3 0 #K
0 0 0 #G
0 0 1/2 #A
1/3 1/3 1/2 #H
0 0 0 #G
# Coulomb pseudopotential parameter
mustar 0.1
# Minimalistic qpoint grid
ngqpt 5 5 5
# impose acoustic sum rule in a symmetric way
asr 2
dipdip 1
# bravais lattice necessary
brav 1
# qpt grid
nqshft 1
q1shft 0.0 0.0 0.0
#
ifcflag 1
ifcana 1
# ifc for all atoms?
natifc 0
atifc 1 2 3
# print dielectric matrix with freq dependence
dieflag 0
# print out eigenvectors and symmetrize dyn matrix
eivec 1
#Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
symdynmat 0
if someone can help me to solve the problem or explanation of this difference, i will be glad.
I also attached the phonon bandstructure image. there is positive non-zero band (3th band i think around cm-1) at Gamma which is different from the article.
thank you