[QE-users] Error in routine davcio at beginning of phonon calculation

[Paolo Giannozzi]

Is this fact mentioned in the documentation?

Paolo


On Tue, Apr 9, 2019 at 11:37 PM nate szymanski <njszym at gmail.com> wrote:

>
> Update: Upon further investigation, this error arose due to the inclusion
> of the electron_phonon tag, which should not be added until after an
> initial phonon run has been completed.
>
> On Tue, Apr 9, 2019 at 1:28 PM nate szymanski <njszym at gmail.com> wrote:
>
>> Hello,
>>
>> Upon attempting to run ph.x to compute the phonon dipsersions of a
>> compound (ScC), I am running into the following error very early in the
>> calculation:
>>
>> Error in routine davcio (27):
>> error while reading from file "./_ph0/ScC.q_1/ScC.dv1"
>>
>> When I check the file "ScC.dv1", I notice that it is completely empty.
>> However, I can't seem to figure out why this is, as everything in the
>> output seems completely normal.
>>
>> My input file for ph.x is as follows:
>>
>> &inputph
>>   prefix='ScC',
>>   ldisp=.true.,
>>   fildyn='dyn',
>>   nq1=8,
>>   nq2=8,
>>   nq3=8,
>>   tr2_ph=1.0d-12,
>>   alpha_mix(1)=0.6,
>>   lshift_q = .true.,
>>   fildvscf='dv',
>>   fildrho = 'drho',
>>   electron_phonon='lambda_tetra'
>> /
>>
>> This run is performed after completing a well-converged self-consistent
>> calculation in the same folder.
>>
>> Any help would be appreciated.
>>
>> Sincerely,
>> Nathan
>>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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