[QE-users] SCF calculation fails with SIGSEGV in Quantum ESPRESSO 7.5

[Ishiyama,Takahisa_石山 貴久]

Thank you for your reply.
After switching to a different cloud environment, I was able to run the calculation successfully.
It may be that, depending on the Quantum ESPRESSO version, there are compatibility issues with the CPU architecture or the computational environment, or possibly an issue with the compilation.

I used diagonalization='cg' because an error occurred during the diagonalization step when using the 'david' algorithm.

-----Original Message-----
From: Paolo Giannozzi <paolo.giannozzi at uniud.it> 
Sent: Monday, March 30, 2026 5:17 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Ishiyama,Takahisa_石山 貴久 <takahisa.ishiyama at jp.yazaki.com>
Subject: Re: [QE-users] SCF calculation fails with SIGSEGV in Quantum ESPRESSO 7.5

The error you get means one of the following things happened:

1. out of memory
I am not aware of any recent changes that may have increased the memory requirement. An estimate of the needed RAM is printed at the beginning of the calculation. On 8 processors, 1.55 Gb / processor, 12.4 Gb total.

2. something seriously wrong in the code Very unlikely: your calculation is a standard one, I've tried it and it works (see below)

3. bad compilation, or bad libraries linked Hard to say more without more info (and even with more info) on how the code was compiled,  how it was run, on which machine ...

By the way: "diagonalization='cg'" is horribly slow and should not be used any longer.

Paolo

On 3/30/26 07:20, Ishiyama,Takahisa_石山 貴久 wrote:
> Hi,
> 
> I am facing a problem regarding the scf calculation.
> 
> Scf calculation run successfully with version 7.4, but it fails with 
> version 7.5, even though I use essentially the same input.
> 
> To resolve this issue, I have tried changing some parameters , such as 
> smearing, degauss, cutoff, mixing_beta and so on.
> 
> However, the problem persists in version 7.5.
> 
> Coud this issue be related to changes introduced in version 7.5?
> 
> I am attaching the input file and the part of log below.
> 
> negative rho (up, down):  2.798E-05 0.000E+00
> 
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> 
> ======================================================================
> =============
> 
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> 
> =   RANK 119 PID 19859 RUNNING AT 172.16.1.207
> 
> =   KILLED BY SIGNAL: 9 (Killed)
> 
> ======================================================================
> =============
> 
> Exited with code 0
> 
> 
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216