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Something wrong in decay.dynmat 
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Joined: Sat Apr 02, 2016 5:55 pm
Posts: 16
Post Something wrong in decay.dynmat
Dear all,

Hello!

I tried to get electron-phonon coupling constant for metallic systems with inversion symmetry.

Before doing epw calculations, I checked that all MLWFs have small spreads within 3 A.

Although I obtained well localized hamiltonian and dipole in Wannier basis, dynamical matrix in Wannier basis shows odd behaviors as below.

decay.dynmat
#Spatial decay of Dynamical matrix in Wannier basis

0.000000000000000E+000 0.686313814375000
3.32498300264011 1.966075042043406E-002
3.32498300264011 1.966075042043406E-002
3.32499228180822 1.264549622544305E-002
3.32499228180822 1.264549660939723E-002
3.32499228180822 1.264549660939723E-002
3.32499228180822 1.264549622544305E-002
3.83921599268899 0.171211511378015
3.83921599268899 0.171211511378015
3.83921977455967 0.100695220977761
3.83921977455967 0.100695220964445
3.83921977455967 0.100695220964445
3.83921977455967 0.100695220977761
5.07888682748144 5.869611329435564E-003
5.07888682748144 5.869611329435587E-003
5.07888682748144 5.869611329435587E-003
5.07888682748144 5.869611329435564E-003
5.07890469457184 9.589759394766216E-003
5.07890469457184 9.589759394766216E-003
5.75904485221078 1.522920549738347E-003
5.75904485221078 1.522920566774895E-003
5.75904485221078 1.522920566774895E-003
5.75904485221078 1.522920549738347E-003
5.75906092418645 2.052496372134289E-003
5.75906092418645 2.052496372134289E-003
6.07047217381492 6.603246590091377E-003
6.07047217381492 6.603246590091632E-003
6.07047217381492 6.603246590091632E-003
6.07047217381492 6.603246590091377E-003
6.07047755517111 7.198191194588970E-003
6.07047755517111 7.198192414665936E-003
6.07047755517111 7.198192414665936E-003
6.07047755517111 7.198191194588970E-003
6.07048473059520 5.568128750477501E-003
6.07048473059520 5.568128750477511E-003
6.07048473059520 5.568128750477511E-003
6.07048473059520 5.568128750477501E-003
6.64996600528021 9.056218749900142E-004
6.64996600528021 9.056218749900142E-004
6.64998456361644 8.583571875820574E-004
6.64998456361644 8.583571875818128E-004
6.64998456361644 8.583571875818128E-004
6.64998456361644 8.583571875820574E-004
6.92118502553526 0.100695220964445
6.92118502553526 0.100695220977761
6.92118502553526 0.100695220977761
6.92118502553526 0.100695220964445
6.92119367895700 0.171211511378013
6.92119367895700 0.171211511378013
7.67843198537797 8.108925020117104E-003
7.67843198537797 8.108925020117104E-003
7.67843954911933 6.780445620352567E-003
7.67843954911933 6.780445620352594E-003
7.67843954911933 6.780445620352594E-003
7.67843954911933 6.780445620352567E-003
7.67864749222813 7.131556297549139E-004
7.67864749222813 7.131556297548688E-004
7.67864749222813 7.131556297548688E-004
7.67864749222813 7.131556297549139E-004
7.67865363742417 5.901428463402075E-004
7.67865363742417 5.901429504424703E-004
7.67865363742417 5.901429504424702E-004
7.67865363742417 5.901428463402076E-004
8.36742649166306 1.435162326734871E-003
8.36742649166306 1.435166067983957E-003
8.36742649166306 1.435166067983957E-003
8.36742649166306 1.435162326734871E-003
8.36742670848817 1.581037371573691E-003
8.36742670848817 1.581037371574215E-003
8.36742670848817 1.581037371574215E-003
8.36742670848817 1.581037371573691E-003
8.36763531518471 0.195700377099739
8.36763531518471 0.195700377099739
8.36763531518471 0.195700377099739
8.36763531518471 0.195700377099739
10.1577736549629 1.264398750023047E-003
10.1577736549629 1.264398750024764E-003
10.1577736549629 1.264398750024764E-003
10.1577736549629 1.264398750023047E-003

I think that this wrong behavior of dynamical matrix may give rise to negative frequency and phonon linewidth in epw which doesn't occur in DFPT calculations with coarse k and q meshes.

Is there anyone who encounters same problem or knows how to solve this problem?

Best regards,

Woohyun Han


Wed Oct 05, 2016 1:41 am
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