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ZERO AND INFINITY VALUES IN EPW OUTPUT FILE(epw.out)

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ZERO AND INFINITY VALUES IN EPW OUTPUT FILE(epw.out)

Posted: Mon Jan 23, 2017 6:12 pm
by gururaj
dear sir ,
i was running epw for graphene and the output of epw file is consisting with either zero or infinity(*) . please help me in resolving this issue
epw.in and epw.out are attached below

epw.in :
--
&inputepw
prefix = 'calc'
amass(1) = 12.01078
outdir = './'

iverbosity = 0

elph = .true.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

nbndsub = 4
nbndskip = 0

wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'

elinterp = .true.
phinterp = .true.

tshuffle2 = .true.
tphases = .false.

elecselfen = .false.
phonselfen = .true.
a2f = .true.

parallel_k = .true.
parallel_q = .false.

fsthick = 1.36056981 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV

dvscf_dir = '../copyofrealworkonphonons/save'
filukk = './calc.ukk'
filqf = 'meshes/path.dat'
nkf1 = 50
nkf2 = 50
nkf3 = 50

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6
/
28 cartesian
0.000000000 0.000000000 0.000000000 0.0092593
0.000000000 0.000000000 0.061141750 0.0740741
0.000000000 0.000000000 0.122283500 0.0740741
0.000000000 0.000000000 -0.183425250 0.0370370
0.000000000 0.192450090 0.000000000 0.0555556
0.000000000 0.192450090 0.061141750 0.2222222
0.000000000 0.192450090 0.122283500 0.2222222
0.000000000 0.192450090 -0.183425250 0.2222222
0.000000000 0.384900179 0.000000000 0.1111111
0.000000000 0.384900179 0.061141750 0.0555556
0.000000000 0.384900179 0.122283500 0.2222222
0.000000000 0.384900179 -0.183425250 0.1111111
0.000000000 -0.577350269 0.000000000 0.0277778
0.000000000 -0.577350269 0.061141750 0.2222222
0.000000000 -0.577350269 0.122283500 0.2222222
0.000000000 -0.577350269 -0.183425250 0.1111111
0.166666667 0.288675135 0.000000000 0.0555556
0.166666667 0.288675135 0.061141750 0.2222222
0.166666667 0.288675135 0.122283500 0.2222222
0.166666667 0.288675135 -0.183425250 0.2222222
0.166666667 0.481125224 0.000000000 0.1111111
0.166666667 0.481125224 0.061141750 0.0555556
0.166666667 0.481125224 0.122283500 0.2222222
0.166666667 0.481125224 -0.183425250 0.1111111
0.333333333 0.577350269 0.000000000 0.0277778
0.333333333 0.577350269 0.061141750 0.0277778
0.333333333 0.577350269 0.122283500 0.1111111
0.333333333 0.577350269 -0.183425250 0.1111111


and the output file is epw.out:



IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 361 361 151 14967 14967 4067


Possibly too few bands at point 1 0.00000 0.00000 0.00000

Possibly too few bands at point 2 0.00000 0.00000 0.06114

Possibly too few bands at point 3 0.00000 0.00000 0.12228

Possibly too few bands at point 4 0.00000 0.00000 0.18343

Possibly too few bands at point 5 0.00000 0.00000 0.24457
.
.
.
.
.
.
Possibly too few bands at point 213 0.83333 1.44338 0.12228

Possibly too few bands at point 214 0.83333 1.44338 0.18343

Possibly too few bands at point 215 0.83333 1.44338 0.24457

Possibly too few bands at point 216 0.83333 1.44338 0.30571

--

bravais-lattice index = 4
lattice parameter (a_0) = 4.6510 a.u.
unit-cell volume = 237.5083 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PBE ( 1 4 3 4 0 0)


celldm(1)= 4.65099 celldm(2)= 0.00000 celldm(3)= 2.72591
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 2.7259 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.3669 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 C 12.0117 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0117 tau( 2) = ( 0.50000 0.28868 0.00000 )

25 Sym.Ops. (with q -> -q+G )


G cutoff = 131.5052 ( 14967 G-vectors) FFT grid: ( 24, 24, 64)
number of k points= 216 gaussian broad. (Ry)= 0.0020 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.0611417), wk = 0.0092593
k( 3) = ( 0.0000000 0.0000000 0.1222835), wk = 0.0092593
k( 4) = ( 0.0000000 0.0000000 0.1834252), wk = 0.0092593
.
.
.
k( 213) = ( 0.8333333 1.4433757 0.1222835), wk = 0.0092593
k( 214) = ( 0.8333333 1.4433757 0.1834252), wk = 0.0092593
k( 215) = ( 0.8333333 1.4433757 0.2445670), wk = 0.0092593
k( 216) = ( 0.8333333 1.4433757 0.3057087), wk = 0.0092593

PseudoPot. # 1 for C read from file:
./C_PBE.upf
MD5 check sum: 1855aba68576a64e9880cc2bac33c309
Pseudo is Norm-conserving, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1248 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 0.93s CPU 1.09s WALL

EPW : 1.78s CPU 1.97s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.00000 0.00000 0.00000) : l = -3 mr = 1
( 0.00000 0.00000 0.00000) : l = -3 mr = 2
( 0.00000 0.00000 0.00000) : l = -3 mr = 3
( 0.00000 0.00000 0.00000) : l = -3 mr = 4

- Number of bands is ( 4)
- Number of wannier functions is ( 4)
- All guiding functions are given
- All neighbours are found

AMN
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
.
.
.
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode

AMN calculated

MMN
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
.
.
.
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
MMN calculated

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( 0.24828 0.14462 -0.00439) : 0.60477
( 0.00869 -0.19600 -0.09296) : 1.93875
( -0.24840 0.14456 -0.00453) : 0.60489
( 0.01666 -0.15493 0.12466) : 2.68110

-------------------------------------------------------------------
WANNIER : 109.92s CPU 110.10s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 5.90s CPU 5.93s WALL ( 1 calls)
Symmetries of bravais lattice: 24
Symmetries of crystal: 24


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 24
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 12

Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.061141750
2 0.000000000 0.000000000 -0.061141750

q( 2 ) = ( 0.0000000 0.0000000 0.0611418 )
q( 3 ) = ( 0.0000000 0.0000000 -0.0611418 )


===================================================================
irreducible q point # 3
===================================================================

Symmetries of small group of q: 12

Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.122283500
2 0.000000000 0.000000000 -0.122283500

q( 4 ) = ( 0.0000000 0.0000000 0.1222835 )
q( 5 ) = ( 0.0000000 0.0000000 -0.1222835 )



q( 90 ) = ( -0.5000000 -0.2886751 0.1222835 )
q( 91 ) = ( -0.5000000 0.2886751 0.1222835 )
q( 92 ) = ( -0.5000000 -0.2886751 -0.1222835 )
q( 93 ) = ( -0.5000000 0.2886751 -0.1222835 )

.
.
.

.
.
.
===================================================================
irreducible q point # 25
===================================================================

Symmetries of small group of q: 12

Number of q in the star = 2
List of q in the star:
1 0.333333333 0.577350269 0.000000000
2 -0.333333333 -0.577350269 0.000000000

q( 205 ) = ( 0.3333333 0.5773503 0.0000000 )
q( 206 ) = ( -0.3333333 -0.5773503 0.0000000 )


===================================================================
irreducible q point # 26
===================================================================

Symmetries of small group of q: 6

Number of q in the star = 4
List of q in the star:
1 0.333333333 0.577350269 0.061141750
2 0.333333333 0.577350269 -0.061141750
3 -0.333333333 -0.577350269 0.061141750
4 -0.333333333 0.577350269 -0.061141750

q( 207 ) = ( 0.3333333 0.5773503 0.0611418 )
q( 208 ) = ( 0.3333333 0.5773503 -0.0611418 )
q( 209 ) = ( -0.3333333 -0.5773503 0.0611418 )
q( 210 ) = ( -0.3333333 0.5773503 -0.0611418 )


===================================================================
irreducible q point # 27
===================================================================

Symmetries of small group of q: 6

Number of q in the star = 4
List of q in the star:
1 0.333333333 0.577350269 0.122283500
2 0.333333333 0.577350269 -0.122283500
3 -0.333333333 -0.577350269 0.122283500
4 -0.333333333 0.577350269 -0.122283500

q( 211 ) = ( 0.3333333 0.5773503 0.1222835 )
q( 212 ) = ( 0.3333333 0.5773503 -0.1222835 )
q( 213 ) = ( -0.3333333 -0.5773503 0.1222835 )
q( 214 ) = ( -0.3333333 0.5773503 -0.1222835 )


===================================================================
irreducible q point # 28
===================================================================

Symmetries of small group of q: 12

Number of q in the star = 2
List of q in the star:
1 0.333333333 0.577350269 -0.183425250
2 -0.333333333 -0.577350269 -0.183425250

q( 215 ) = ( 0.3333333 0.5773503 -0.1834253 )
q( 216 ) = ( -0.3333333 -0.5773503 -0.1834253 )

Writing epmatq on .epb files


Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file


Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file


Finished reading Wann rep data from file

Using q-mesh file: meshes/path.dat
WARNING: q-point weigths do not add up to 1 [loadqmesh_serial]
Size of q point mesh for interpolation: 167
Using uniform k-mesh: 50 50 50
Size of k point mesh for interpolation: 250000
Max number of k points per pool: 250000

Fermi energy coarse grid = 1.440889 eV

Fermi energy is calculated from the fine k-mesh: Ef = 1.463080 eV

===================================================================

ibndmin = 4 ebndmin = 0.008
ibndmax = 4 ebndmax = 0.104


Number of ep-matrix elements per pool : 750000 ~= 5.72 Mb (@ 8 bytes/ DP)

===================================================================
Phonon (Imaginary) Self-Energy in the Migdal Approximation
===================================================================


Fermi Surface thickness = 1.360570 eV

Golden Rule strictly enforced with T = 0.025852 eV
Gaussian Broadening: 0.100000 eV, ngauss= 1
DOS = 0.007206 states/spin/eV/Unit Cell at Ef= 1.463080 eV

ismear = 1 iq = 1 coord.: 0.50000 0.00000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )= 0.000000 gamma= 0.000000 meV omega= 58.2450 meV
lambda( 2 )= 0.000000 gamma= 0.000000 meV omega= 77.6108 meV
lambda( 3 )= 0.000000 gamma= 0.000000 meV omega= 78.3928 meV
lambda( 4 )= 0.000000 gamma= 0.000000 meV omega= 165.4669 meV
lambda( 5 )= 0.000000 gamma= 0.000000 meV omega= 167.0401 meV
lambda( 6 )= 0.000000 gamma= 0.000000 meV omega= 173.5466 meV
lambda( tot )= 0.000000
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 0 out of 125000


ismear = 1 iq = 2 coord.: 0.49500 0.00000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )= 0.000000 gamma= 0.000000 meV omega= 58.1963 meV
lambda( 2 )= 0.000000 gamma= 0.000000 meV omega= 77.6015 meV
lambda( 3 )= 0.000000 gamma= 0.000000 meV omega= 78.4332 meV
lambda( 4 )= 0.000000 gamma= 0.000000 meV omega= 164.9867 meV
lambda( 5 )= 0.000000 gamma= 0.000000 meV omega= 167.5052 meV
lambda( 6 )= 0.000000 gamma= 0.000000 meV omega= 173.5529 meV
lambda( tot )= 0.000000
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 0 out of 125000


ismear = 1 iq = 3 coord.: 0.49000 0.00000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )= 0.000000 gamma= 0.000000 meV omega= 58.0517 meV
lambda( 2 )= 0.000000 gamma= 0.000000 meV omega= 77.5737 meV
lambda( 3 )= 0.000000 gamma= 0.000000 meV omega= 78.5534 meV
lambda( 4 )= 0.000000 gamma= 0.000000 meV omega= 164.1050 meV
lambda( 5 )= 0.000000 gamma= 0.000000 meV omega= 168.3416 meV
lambda( 6 )= 0.000000 gamma= 0.000000 meV omega= 173.5717 meV
lambda( tot )= 0.000000
-------------------------------------------------------------------

Number of (k,k+q) pairs on the Fermi surface: 299 out of 125000


ismear = 1 iq = 65 coord.: 0.18000 0.00000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )=*************** gamma=*************** meV omega= 8.8439 meV
lambda( 2 )=*************** gamma=*************** meV omega= 44.3791 meV
lambda( 3 )=*************** gamma=*************** meV omega= 72.7407 meV
lambda( 4 )=*************** gamma=*************** meV omega= 105.4259 meV
lambda( 5 )=*************** gamma=*************** meV omega= 187.0419 meV
lambda( 6 )=*************** gamma=*************** meV omega= 199.8980 meV
lambda( tot )=***************
-------------------------------------------------------------------

.
.
.

.
.
.
.
.
.

.
.
.

Number of (k,k+q) pairs on the Fermi surface: 3908 out of 125000


ismear = 1 iq = 166 coord.: 0.32500 0.32500 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )=*************** gamma=*************** meV omega= 64.4973 meV
lambda( 2 )=*************** gamma=*************** meV omega= 67.5676 meV
lambda( 3 )=*************** gamma=*************** meV omega= 123.3075 meV
lambda( 4 )=*************** gamma=*************** meV omega= 150.0006 meV
lambda( 5 )=*************** gamma=*************** meV omega= 152.9035 meV
lambda( 6 )=*************** gamma=*************** meV omega= 160.0652 meV
lambda( tot )=***************
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 4139 out of 125000


ismear = 1 iq = 167 coord.: 0.33000 0.33000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )=*************** gamma=*************** meV omega= 65.4271 meV
lambda( 2 )=*************** gamma=*************** meV omega= 66.6294 meV
lambda( 3 )=*************** gamma=*************** meV omega= 123.6105 meV
lambda( 4 )=*************** gamma=*************** meV omega= 150.8074 meV
lambda( 5 )=*************** gamma=*************** meV omega= 151.8909 meV
lambda( 6 )=*************** gamma=*************** meV omega= 159.9105 meV
lambda( tot )=***************
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 4104 out of 125000


===================================================================
Eliashberg Spectral Function in the Migdal Approximation
===================================================================

lambda : ************
lambda_tr : ************

Estimated Allen-Dynes Tc

logavg = 0.0001833 l_a2F = ************
mu = 0.10 Tc = 7.959692176350 K
mu = 0.12 Tc = 7.842336606034 K
mu = 0.14 Tc = 7.723595120726 K
mu = 0.16 Tc = 7.603457094934 K
mu = 0.18 Tc = 7.481912775461 K
mu = 0.20 Tc = 7.358953390034 K
a2F : 0.16s CPU 0.20s WALL ( 1 calls)

Unfolding on the coarse grid
elphon_wrap : 4285.36s CPU 4346.45s WALL ( 1 calls)

INITIALIZATION:

init_vloc : 6.50s CPU 6.51s WALL ( 218 calls)
init_us_1 : 4.43s CPU 4.76s WALL ( 218 calls)


Electron-Phonon interpolation
ephwann : 4721.92s CPU 4770.46s WALL ( 1 calls)
ep-interp : 4682.47s CPU 4727.38s WALL ( 167 calls)
PH SELF-ENER : 2.05s CPU 2.05s WALL ( 167 calls)

Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.01s CPU 0.31s WALL ( 1 calls)
ep: step 1 : 0.12s CPU 0.12s WALL ( 1296 calls)
ep: step 2 : 16.53s CPU 17.60s WALL ( 1296 calls)
DynW2B : 0.02s CPU 0.04s WALL ( 167 calls)
HamW2B : 2321.30s CPU 2321.77s WALL (42000000 calls)
ephW2Bp : 4.49s CPU 4.50s WALL ( 167 calls)


Total program execution
EPW : 2h31m CPU 2h33m WALL

Re: ZERO AND INFINITY VALUES IN EPW OUTPUT FILE(epw.out)

Posted: Mon Jan 23, 2017 9:04 pm
by sponce
Dear gururaj,

Since you created two posts for the same question, I did not realized that you placed the input file here.

I notice that you are using an old version of EPW.

Indeed the following input variables:

tshuffle2 = .true.
tphases = .false.

are now decpreciated.

Could you install the latest version of EPW 4.1 (QE 6.0) and try again (maybe with smaller interpolated grid to make sure).
Indeed some bugs like that have been solved in that latest version.

Best,

Samuel

Re: ZERO AND INFINITY VALUES IN EPW OUTPUT FILE(epw.out)

Posted: Wed Jan 25, 2017 11:38 am
by gururaj
dear sir ,
i have upgraded to qe6.0 version and still i am getting either zero or infinity values.here is the new epw file below


epw.in(input file):

--
&inputepw
prefix = 'calc'
amass(1) = 12.01078
outdir = './'

iverbosity = 0


elph = .true.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

nbndsub = 4
nbndskip = 0

wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'



elecselfen = .false.
phonselfen = .true.
a2f = .true.

parallel_k = .true.
parallel_q = .false.

fsthick = 1.36056981 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV

dvscf_dir = './save'
filukk = './calc.ukk'
filqf = 'meshes/path.dat'
nkf1 = 50
nkf2 = 50
nkf3 = 50

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6
/
28 cartesian
0.000000000 0.000000000 0.000000000 0.0092593
0.000000000 0.000000000 0.061141750 0.0740741
0.000000000 0.000000000 0.122283500 0.0740741
0.000000000 0.000000000 -0.183425250 0.0370370
0.000000000 0.192450090 0.000000000 0.0555556
0.000000000 0.192450090 0.061141750 0.0046296
0.000000000 0.192450090 0.122283500 0.0046296
0.000000000 0.192450090 -0.183425250 0.0046296
0.000000000 0.384900179 0.000000000 0.1111111
0.000000000 0.384900179 0.061141750 0.0555556
0.000000000 0.384900179 0.122283500 0.0046296
0.000000000 0.384900179 -0.183425250 0.1111111
0.000000000 -0.577350269 0.000000000 0.0277778
0.000000000 -0.577350269 0.061141750 0.2222222
0.000000000 -0.577350269 0.122283500 0.2222222
0.000000000 -0.577350269 -0.183425250 0.1111111
0.166666667 0.288675135 0.000000000 0.0555556
0.166666667 0.288675135 0.061141750 0.2222222
0.166666667 0.288675135 0.122283500 0.0046296
0.166666667 0.288675135 -0.183425250 0.2222222
0.166666667 0.481125224 0.000000000 0.1111111
0.166666667 0.481125224 0.061141750 0.0555556
0.166666667 0.481125224 0.122283500 0.0046296
0.166666667 0.481125224 -0.183425250 0.1111111
0.333333333 0.577350269 0.000000000 0.0277778
0.333333333 0.577350269 0.061141750 0.0277778
0.333333333 0.577350269 0.122283500 0.1111111
0.333333333 0.577350269 -0.183425250 0.1111111

OUTPUTFILE:(EPW.OUT)

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 361 361 151 14967 14967 4067


Possibly too few bands at point 1 0.00000 0.00000 0.00000

Possibly too few bands at point 2 0.00000 0.00000 0.06114

Possibly too few bands at point 3 0.00000 0.00000 0.12228

Possibly too few bands at point 4 0.00000 0.00000 0.18343

Possibly too few bands at point 5 0.00000 0.00000 0.24457
.
.
.
.
.
.
Possibly too few bands at point 213 0.83333 1.44338 0.12228

Possibly too few bands at point 214 0.83333 1.44338 0.18343

Possibly too few bands at point 215 0.83333 1.44338 0.24457

Possibly too few bands at point 216 0.83333 1.44338 0.30571

--

bravais-lattice index = 4
lattice parameter (a_0) = 4.6510 a.u.
unit-cell volume = 237.5083 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PBE ( 1 4 3 4 0 0)


celldm(1)= 4.65099 celldm(2)= 0.00000 celldm(3)= 2.72591
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 2.7259 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.3669 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 C 12.0117 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0117 tau( 2) = ( 0.50000 0.28868 0.00000 )

25 Sym.Ops. (with q -> -q+G )


G cutoff = 131.5052 ( 14967 G-vectors) FFT grid: ( 24, 24, 64)
number of k points= 216 gaussian broad. (Ry)= 0.0020 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.0611417), wk = 0.0092593
k( 3) = ( 0.0000000 0.0000000 0.1222835), wk = 0.0092593
k( 4) = ( 0.0000000 0.0000000 0.1834252), wk = 0.0092593
.
.
.
k( 213) = ( 0.8333333 1.4433757 0.1222835), wk = 0.0092593
k( 214) = ( 0.8333333 1.4433757 0.1834252), wk = 0.0092593
k( 215) = ( 0.8333333 1.4433757 0.2445670), wk = 0.0092593
k( 216) = ( 0.8333333 1.4433757 0.3057087), wk = 0.0092593

PseudoPot. # 1 for C read from file:
./C_PBE.upf
MD5 check sum: 1855aba68576a64e9880cc2bac33c309
Pseudo is Norm-conserving, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1248 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 0.93s CPU 1.09s WALL

EPW : 1.78s CPU 1.97s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.00000 0.00000 0.00000) : l = -3 mr = 1
( 0.00000 0.00000 0.00000) : l = -3 mr = 2
( 0.00000 0.00000 0.00000) : l = -3 mr = 3
( 0.00000 0.00000 0.00000) : l = -3 mr = 4

- Number of bands is ( 4)
- Number of wannier functions is ( 4)
- All guiding functions are given
- All neighbours are found

AMN
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
4 of 216 on ionode
5 of 216 on ionode
.
.
.
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode

AMN calculated

MMN
1 of 216 on ionode
2 of 216 on ionode
3 of 216 on ionode
.
.
.
212 of 216 on ionode
213 of 216 on ionode
214 of 216 on ionode
215 of 216 on ionode
216 of 216 on ionode
MMN calculated

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( 0.24828 0.14462 -0.00439) : 0.60477
( 0.00869 -0.19600 -0.09296) : 1.93875
( -0.24840 0.14456 -0.00453) : 0.60489
( 0.01666 -0.15493 0.12466) : 2.68110

-------------------------------------------------------------------
WANNIER : 109.92s CPU 110.10s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 5.90s CPU 5.93s WALL ( 1 calls)
Symmetries of bravais lattice: 24
Symmetries of crystal: 24


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 24
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 12

Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.061141750
2 0.000000000 0.000000000 -0.061141750

q( 2 ) = ( 0.0000000 0.0000000 0.0611418 )
q( 3 ) = ( 0.0000000 0.0000000 -0.0611418 )


===================================================================
irreducible q point # 3
===================================================================

Symmetries of small group of q: 12

Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 0.122283500
2 0.000000000 0.000000000 -0.122283500

q( 4 ) = ( 0.0000000 0.0000000 0.1222835 )
q( 5 ) = ( 0.0000000 0.0000000 -0.1222835 )



q( 90 ) = ( -0.5000000 -0.2886751 0.1222835 )
q( 91 ) = ( -0.5000000 0.2886751 0.1222835 )
q( 92 ) = ( -0.5000000 -0.2886751 -0.1222835 )
q( 93 ) = ( -0.5000000 0.2886751 -0.1222835 )

.
.
.

.
.
.
===================================================================
irreducible q point # 25
===================================================================

Symmetries of small group of q: 12

Number of q in the star = 2
List of q in the star:
1 0.333333333 0.577350269 0.000000000
2 -0.333333333 -0.577350269 0.000000000

q( 205 ) = ( 0.3333333 0.5773503 0.0000000 )
q( 206 ) = ( -0.3333333 -0.5773503 0.0000000 )


===================================================================
irreducible q point # 26
===================================================================

Symmetries of small group of q: 6

Number of q in the star = 4
List of q in the star:
1 0.333333333 0.577350269 0.061141750
2 0.333333333 0.577350269 -0.061141750
3 -0.333333333 -0.577350269 0.061141750
4 -0.333333333 0.577350269 -0.061141750

q( 207 ) = ( 0.3333333 0.5773503 0.0611418 )
q( 208 ) = ( 0.3333333 0.5773503 -0.0611418 )
q( 209 ) = ( -0.3333333 -0.5773503 0.0611418 )
q( 210 ) = ( -0.3333333 0.5773503 -0.0611418 )


===================================================================
irreducible q point # 27
===================================================================

Symmetries of small group of q: 6

Number of q in the star = 4
List of q in the star:
1 0.333333333 0.577350269 0.122283500
2 0.333333333 0.577350269 -0.122283500
3 -0.333333333 -0.577350269 0.122283500
4 -0.333333333 0.577350269 -0.122283500

q( 211 ) = ( 0.3333333 0.5773503 0.1222835 )
q( 212 ) = ( 0.3333333 0.5773503 -0.1222835 )
q( 213 ) = ( -0.3333333 -0.5773503 0.1222835 )
q( 214 ) = ( -0.3333333 0.5773503 -0.1222835 )


===================================================================
irreducible q point # 28
===================================================================

Symmetries of small group of q: 12

Number of q in the star = 2
List of q in the star:
1 0.333333333 0.577350269 -0.183425250
2 -0.333333333 -0.577350269 -0.183425250

q( 215 ) = ( 0.3333333 0.5773503 -0.1834253 )
q( 216 ) = ( -0.3333333 -0.5773503 -0.1834253 )

Writing epmatq on .epb files


Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file


Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file


Finished reading Wann rep data from file

Using q-mesh file: meshes/path.dat
WARNING: q-point weigths do not add up to 1 [loadqmesh_serial]
Size of q point mesh for interpolation: 167
Using uniform k-mesh: 50 50 50
Size of k point mesh for interpolation: 250000
Max number of k points per pool: 250000

Fermi energy coarse grid = 1.440889 eV

Fermi energy is calculated from the fine k-mesh: Ef = 1.463080 eV

===================================================================

ibndmin = 4 ebndmin = 0.008
ibndmax = 4 ebndmax = 0.104


Number of ep-matrix elements per pool : 750000 ~= 5.72 Mb (@ 8 bytes/ DP)

===================================================================
Phonon (Imaginary) Self-Energy in the Migdal Approximation
===================================================================


Fermi Surface thickness = 1.360570 eV

Golden Rule strictly enforced with T = 0.025852 eV
Gaussian Broadening: 0.100000 eV, ngauss= 1
DOS = 0.007206 states/spin/eV/Unit Cell at Ef= 1.463080 eV

ismear = 1 iq = 1 coord.: 0.50000 0.00000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )= 0.000000 gamma= 0.000000 meV omega= 58.2450 meV
lambda( 2 )= 0.000000 gamma= 0.000000 meV omega= 77.6108 meV
lambda( 3 )= 0.000000 gamma= 0.000000 meV omega= 78.3928 meV
lambda( 4 )= 0.000000 gamma= 0.000000 meV omega= 165.4669 meV
lambda( 5 )= 0.000000 gamma= 0.000000 meV omega= 167.0401 meV
lambda( 6 )= 0.000000 gamma= 0.000000 meV omega= 173.5466 meV
lambda( tot )= 0.000000
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 0 out of 125000


ismear = 1 iq = 2 coord.: 0.49500 0.00000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )= 0.000000 gamma= 0.000000 meV omega= 58.1963 meV
lambda( 2 )= 0.000000 gamma= 0.000000 meV omega= 77.6015 meV
lambda( 3 )= 0.000000 gamma= 0.000000 meV omega= 78.4332 meV
lambda( 4 )= 0.000000 gamma= 0.000000 meV omega= 164.9867 meV
lambda( 5 )= 0.000000 gamma= 0.000000 meV omega= 167.5052 meV
lambda( 6 )= 0.000000 gamma= 0.000000 meV omega= 173.5529 meV
lambda( tot )= 0.000000
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 0 out of 125000


ismear = 1 iq = 3 coord.: 0.49000 0.00000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )= 0.000000 gamma= 0.000000 meV omega= 58.0517 meV
lambda( 2 )= 0.000000 gamma= 0.000000 meV omega= 77.5737 meV
lambda( 3 )= 0.000000 gamma= 0.000000 meV omega= 78.5534 meV
lambda( 4 )= 0.000000 gamma= 0.000000 meV omega= 164.1050 meV
lambda( 5 )= 0.000000 gamma= 0.000000 meV omega= 168.3416 meV
lambda( 6 )= 0.000000 gamma= 0.000000 meV omega= 173.5717 meV
lambda( tot )= 0.000000
-------------------------------------------------------------------

Number of (k,k+q) pairs on the Fermi surface: 299 out of 125000


ismear = 1 iq = 65 coord.: 0.18000 0.00000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )=*************** gamma=*************** meV omega= 8.8439 meV
lambda( 2 )=*************** gamma=*************** meV omega= 44.3791 meV
lambda( 3 )=*************** gamma=*************** meV omega= 72.7407 meV
lambda( 4 )=*************** gamma=*************** meV omega= 105.4259 meV
lambda( 5 )=*************** gamma=*************** meV omega= 187.0419 meV
lambda( 6 )=*************** gamma=*************** meV omega= 199.8980 meV
lambda( tot )=***************
-------------------------------------------------------------------

.
.
.

.
.
.
.
.
.

.
.
.

Number of (k,k+q) pairs on the Fermi surface: 3908 out of 125000


ismear = 1 iq = 166 coord.: 0.32500 0.32500 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )=*************** gamma=*************** meV omega= 64.4973 meV
lambda( 2 )=*************** gamma=*************** meV omega= 67.5676 meV
lambda( 3 )=*************** gamma=*************** meV omega= 123.3075 meV
lambda( 4 )=*************** gamma=*************** meV omega= 150.0006 meV
lambda( 5 )=*************** gamma=*************** meV omega= 152.9035 meV
lambda( 6 )=*************** gamma=*************** meV omega= 160.0652 meV
lambda( tot )=***************
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 4139 out of 125000


ismear = 1 iq = 167 coord.: 0.33000 0.33000 0.00000 wt: 0.00498
-------------------------------------------------------------------
lambda( 1 )=*************** gamma=*************** meV omega= 65.4271 meV
lambda( 2 )=*************** gamma=*************** meV omega= 66.6294 meV
lambda( 3 )=*************** gamma=*************** meV omega= 123.6105 meV
lambda( 4 )=*************** gamma=*************** meV omega= 150.8074 meV
lambda( 5 )=*************** gamma=*************** meV omega= 151.8909 meV
lambda( 6 )=*************** gamma=*************** meV omega= 159.9105 meV
lambda( tot )=***************
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 4104 out of 125000


===================================================================
Eliashberg Spectral Function in the Migdal Approximation
===================================================================

lambda : ************
lambda_tr : ************

Estimated Allen-Dynes Tc

logavg = 0.0001833 l_a2F = ************
mu = 0.10 Tc = 7.959692176350 K
mu = 0.12 Tc = 7.842336606034 K
mu = 0.14 Tc = 7.723595120726 K
mu = 0.16 Tc = 7.603457094934 K
mu = 0.18 Tc = 7.481912775461 K
mu = 0.20 Tc = 7.358953390034 K
a2F : 0.16s CPU 0.20s WALL ( 1 calls)

Unfolding on the coarse grid
elphon_wrap : 4285.36s CPU 4346.45s WALL ( 1 calls)

INITIALIZATION:

init_vloc : 6.50s CPU 6.51s WALL ( 218 calls)
init_us_1 : 4.43s CPU 4.76s WALL ( 218 calls)


Electron-Phonon interpolation
ephwann : 4721.92s CPU 4770.46s WALL ( 1 calls)
ep-interp : 4682.47s CPU 4727.38s WALL ( 167 calls)
PH SELF-ENER : 2.05s CPU 2.05s WALL ( 167 calls)

Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.01s CPU 0.31s WALL ( 1 calls)
ep: step 1 : 0.12s CPU 0.12s WALL ( 1296 calls)
ep: step 2 : 16.53s CPU 17.60s WALL ( 1296 calls)
DynW2B : 0.02s CPU 0.04s WALL ( 167 calls)
HamW2B : 2321.30s CPU 2321.77s WALL (42000000 calls)
ephW2Bp : 4.49s CPU 4.50s WALL ( 167 calls)


Total program execution
EPW : 2h31m CPU 2h33m WALL

please help me in resolving this .
thank you

Re: ZERO AND INFINITY VALUES IN EPW OUTPUT FILE(epw.out)

Posted: Fri Jan 27, 2017 1:03 pm
by sponce
Dear Dear gururaj,

This is already better. You do not have inf anymore. Only ****

The *** only means that the number is far too large. So it means to get unphysically big results.

Suggestions:
- try with LDA. It usually outperforms PBE for el-ph.
- try to use nkf grids that are a multiple of nk grid. For example try a 30x30x30 grid or a 60x60x60.
- try increase the fsthick to 5 eV (just to see). I notice that in some cases you have 0 contribution for some k-points.

Best,

Samuel
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