[QE-users] SIGSEGV with 7.1 but not 7.0

[Paolo Giannozzi]

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 
> <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>. 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