[QE-users] SIGSEGV with 7.1 but not 7.0

[Paolo Giannozzi]

Can't reproduce

Paolo

On 29/11/2022 19:00, Johnson, Miles R. wrote:
> Apologies, I obtained my pseudopotential from pseudodojo. I chose fully 
> relativistic (necessary for what I'm trying to do), pbe-sol, with 
> stringent accuracy.
> 
> Sorry for the incomplete question,
> Miles Johnson
> Applied Physics PhD candidate
> California Institute of Technology
> ------------------------------------------------------------------------
> *From:* Paolo Giannozzi <paolo.giannozzi at uniud.it>
> *Sent:* Monday, November 28, 2022 10:44 PM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Cc:* Johnson, Miles R. <mjohnso7 at caltech.edu>
> *Subject:* Re: [QE-users] SIGSEGV with 7.1 but not 7.0
> Of course it works with a "generic" pseudopotential. Please provide your
> pseudopotential file
> 
> Paolo
> 
> On 28/11/2022 22:33, Johnson, Miles R. wrote:
>> Hello all,
>> 
>> I'm trying to perform a simple graphene computation with the following 
>> input I got from here: 
>> https://lists.quantum-espresso.org/pipermail/users/2010-May/016890.html 
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>> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2010-May%2F016890.html&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cbbf6502c55d646868c9f08dad188566f%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638052680750659776%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=0oUxaoOHUj1yzK5pQpNhaXjpslUO%2BatVx8p9qgIZvi4%3D&reserved=0 <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2010-May%2F016890.html&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cc74bf94f33c449d78b1a08dad233ac43%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638053416626917396%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=LiXmbWSuM0JEWisMQ8MYj81yVWIoFtBgOwzK%2BlrAsww%3D&reserved=0>>. It works fine with qe-7.0, but consistently gives a SIGSEGV error with qe-7.1. Has some syntax changed in the new version or is this just a bug?
>> 
>> &CONTROL
>>     calculation = 'scf'
>>     restart_mode='from_scratch'
>>     prefix='graphene'
>>     pseudo_dir='/home/milesj/qe-7.0_cp/pseudo/'
>>     outdir='/home/milesj/nonmag/tmp/'
>> /
>> &SYSTEM
>>     ibrav=4
>>     celldm(1)=4.6595
>>     celldm(3)=4.0571
>>     nat=2
>>     ntyp=1
>>     ecutwfc=40.0
>>     ecutrho=200.0
>>     occupations='smearing'
>>     smearing='gaussian'
>>     nbnd = 8
>>     degauss=0.02
>> /
>> &ELECTRONS
>>     conv_thr =  1.0e-8
>> /
>> ATOMIC_SPECIES
>>     C    12.011    C_FR_stringent_sol.upf
>> 
>> 
>> ATOMIC_POSITIONS (angstrom)
>>     C        0.000000000   0.000000000   0.000000000
>>     C        1.232850116   0.706423116   0.000000000
>> 
>> 
>> K_POINTS {automatic}
>>     16 16 1 0 0 0
>> 
>> 
>> 
>> Thanks,
>> Miles
>> 
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> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216