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<div>Dear Lorenzo,
<BR>
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> I think this is unnormal.
<BR>
</FONT><FONT color=#444444>> Why do you think it is unnormal? In high-symmetry materials and q-points it
<BR>
</FONT><FONT color=#444444>> is perfectly normal to have onyl a few non-zero terms.
<BR>
<BR>
I think the value of matrix element should not be so large. I also check elph.0.00000.XXX.XX files, which also have very large value or illogical output. For example, for G point, part results of elph.0.0000 0.00000 0.0000 file is as follows.
<BR>
<BR>
0.000000 0.000000 0.000000 10 18
<BR>
-0.126332E-05 -0.620414E-06 -0.154679E-06 0.107608E-05 0.147451E-05 0.169464E-05
<BR>
0.408894E-05 0.645471E-05 0.698396E-05 0.107719E-04 0.144215E-04 0.183331E-04
<BR>
0.194042E-04 0.296271E-04 0.410801E-04 0.831798E-04 0.131738E-03 0.169451E-03
<BR>
Gaussian Broadening: 0.005 Ry, ngauss= 0
<BR>
DOS = 6.629818 states/spin/Ry/Unit Cell at Ef= 10.374777 eV
<BR>
lambda( 1)=******** gamma=******** GHz
<BR>
lambda( 2)=******** gamma=******** GHz
<BR>
lambda( 3)=******** gamma=******** GHz
<BR>
lambda( 4)= 0.4250 gamma= 31.34 GHz
<BR>
lambda( 5)= 0.0505 gamma= 5.11 GHz
<BR>
lambda( 6)= 0.0273 gamma= 3.16 GHz
<BR>
lambda( 7)=601.8197 gamma=******** GHz
<BR>
lambda( 8)=350.6821 gamma=******** GHz
<BR>
.................
<BR>
<BR>
You can see that many star happen. Also I noticed that values of some dynamical matrix element were connected together as presented as below.
<BR>
<BR>
Dynamical Matrix in cartesian axes
<BR>
<BR>
q = ( -0.310971568 -0.136778208 0.258285840 )
<BR>
------
<BR>
0.00174672 10.51302809 (see here) 0.00037302-10.51496752 -0.00002975 10.51477879
<BR>
(see here) 0.00037302-10.51496752 -0.00108098 10.51459634 -0.00012917-10.51442422
<BR>
-0.00002975 10.51477879 (see here) -0.00012917-10.51442422 -0.00025486 10.51457255
<BR>
1 3
<BR>
-0.00246965 10.51720967 0.00068821-10.51300824 0.00012537 10.51051515
<BR>
0.00049193-10.51388748 0.00159857 10.51472824 -0.00196467-10.51474139
<BR>
0.00064832 10.51324607 0.00147879-10.51444247 0.00078773 10.51321004
<BR>
1 4
<BR>
10.51411329 0.00042246 -10.51421211 -0.00161006 10.51191958 -0.00028359
<BR>
-10.51392554 0.00013895 10.51339735 0.00115788 -10.51875627 0.00071854
<BR>
10.51353792 0.00004149 -10.51165045 -0.00113263 10.51466247 -0.00032748
<BR>
1 5
<BR>
-0.00105101 10.51151308 -0.00097114-10.51337506 -0.00087478 10.51823862
<BR>
-0.00093486-10.51426146 0.00079562 10.51524911 0.00088042-10.51220062
<BR>
-0.00008398 10.51493606 -0.00145129-10.51582557 -0.00120748 10.51479141
<BR>
..............................
<BR>
<BR>
<BR>
</FONT><FONT color=#444444>> >
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> For example, at G point, It is
<BR>
</FONT><FONT color=#444444>> >
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> 5.000000000000000E-003 0.762532099281104 6.62981783474504
<BR>
<BR>
</FONT><FONT color=#444444>> What are these numbers?
<BR>
This is contents of a2Fq2r.51-61 files
<BR>
<BR>
</FONT><FONT color=#444444>>
<BR>
>Do Your phonon dispersion look ok in the first place?
<BR>
The phonon spectrum obtained by using calculated *.dyn1, *.dyn2,.... files is reasonable.
<BR>
<BR>
</FONT><FONT color=#444444>> Did you actually compute the el-ph coupling and found it to be uncorrect?
<BR>
Yes. I obtained elph.*** files. Many outputted gamma values in elph.**.**.** files are uncorrect.
<BR>
<BR>
Thanks a lot.
<BR>
<BR>
Best wishes,
<BR>
<BR>
Yanling
<BR>
<BR>
Institute of solid state physics, cas, China.
<BR>
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Dear all,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> I calculate el-ph interaction using espresso-5.0.1 package. My input file is Ok, which is confirmed by Xcrysden code. I got a2fq2r.* file at each q point selected. I noticed that large dynamical matrix elements were obtained, while all elements are zero at some point. I think this is unnormal.
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> For example, at G point, It is
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> 5.000000000000000E-003 0.762532099281104 6.62981783474504
<BR>
</FONT><FONT color=#444444>> 1
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Dynamical Matrix in cartesian axes
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> q = ( 0.000000000 0.000000000 0.000000000 )
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> 1 1
<BR>
</FONT><FONT color=#444444>> 137.60553244 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 137.79644417 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 137.58884974 0.00000000
<BR>
</FONT><FONT color=#444444>> 1 2
<BR>
</FONT><FONT color=#444444>> 137.54385366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 137.31507421 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 137.52874532 0.00000000
<BR>
</FONT><FONT color=#444444>> 1 3
<BR>
</FONT><FONT color=#444444>> 137.50539357 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 137.54339987 0.00000000 0.02295830 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.01311991 0.00000000 137.55061180 0.00000000
<BR>
</FONT><FONT color=#444444>> 1 4
<BR>
</FONT><FONT color=#444444>> 137.58193625 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 137.55989359 0.00000000 0.02824413 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.01505453 0.00000000 137.55171888 0.00000000
<BR>
</FONT><FONT color=#444444>> 1 5
<BR>
</FONT><FONT color=#444444>> 137.50539357 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 137.54339987 0.00000000 -0.02295830 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 -0.01311991 0.00000000 137.55061180 0.00000000
<BR>
</FONT><FONT color=#444444>> ................
<BR>
</FONT><FONT color=#444444>> ...............
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> At second point calculated, it is
<BR>
</FONT><FONT color=#444444>> 5.000000000000000E-003 0.762532099268857 6.62981783246344
<BR>
</FONT><FONT color=#444444>> 2
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Dynamical Matrix in cartesian axes
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> q = ( 0.000000000 0.000000000 0.258285840 )
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> 1 1
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 1 2
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 1 3
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 1 4
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 1 5
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
</FONT><FONT color=#444444>> .........................
<BR>
</FONT><FONT color=#444444>> .........................
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> DO you meet this case? Could you tell me the reason or how to correct it?
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Part parameters in fit.in file are
<BR>
</FONT><FONT color=#444444>> &system
<BR>
</FONT><FONT color=#444444>> ibrav= 0, celldm(1)=9.37471363, nat= 6, ntyp= 2,nbnd = 36,
<BR>
</FONT><FONT color=#444444>> ecutwfc =50.0, ecutrho = 500, occupations='smearing',smearing='mp',
<BR>
</FONT><FONT color=#444444>> degauss=0.04, la2F=.true.
<BR>
</FONT><FONT color=#444444>> /
<BR>
</FONT><FONT color=#444444>> &electrons
<BR>
</FONT><FONT color=#444444>> conv_thr = 1.0d-11
<BR>
</FONT><FONT color=#444444>> mixing_beta = 0.4
<BR>
</FONT><FONT color=#444444>> /
<BR>
</FONT><FONT color=#444444>> ................
<BR>
</FONT><FONT color=#444444>> part parameters in ph.in file:
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> .Electron-phonon coefficients for ss
<BR>
</FONT><FONT color=#444444>> &inputph
<BR>
</FONT><FONT color=#444444>> tr2_ph=1.0d-14,
<BR>
</FONT><FONT color=#444444>> prefix='lll',
<BR>
</FONT><FONT color=#444444>> alpha_mix(1)=0.4,
<BR>
</FONT><FONT color=#444444>> fildvscf='**dv',
<BR>
</FONT><FONT color=#444444>> outdir='./tmp/',
<BR>
</FONT><FONT color=#444444>> fildyn='111.dyn',
<BR>
</FONT><FONT color=#444444>> electron_phonon='interpolated',
<BR>
</FONT><FONT color=#444444>> trans=.true.,
<BR>
</FONT><FONT color=#444444>> ldisp=.true.
<BR>
</FONT><FONT color=#444444>> nq1=4, nq2=4, nq3=4
<BR>
</FONT><FONT color=#444444>> /
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Many thanks
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Yanling
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Institute of solid state physics, P.R. China.
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> ------
<BR>
</FONT><FONT color=#444444>> ISSP
<BR>
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