half of Shenli
Zhang
Sent: Wednesday, November 13, 2019 5:46:27 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
Dear Iurii and Paolo,
Thank you so much for all the advice! It works for me now. And I’ve tested a
bit to see which factor mat
behalf of Timrov
Iurii
Reply-To: Quantum ESPRESSO users Forum
Date: Wednesday, November 13, 2019 at 4:54 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
Dear Shenli and Paolo,
I changed a bit the input for PW and PH and it did not crash
On Wed, Nov 13, 2019 at 11:54 AM Timrov Iurii wrote:
Paolo: I do not know what to say why you obtain NaN's...
>
nor do I, since the NaN's have disappeared after I recompiled with debug
flags!
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scie
__
From: users on behalf of Paolo
Giannozzi
Sent: Wednesday, November 13, 2019 11:13:09 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
It doesn't segfaults for me but it produces NaN's. Note that:
- SCF convergence w
Chicago, IL 60637
>
>
>
> *From: *users on behalf of
> Timrov Iurii
> *Reply-To: *Quantum ESPRESSO users Forum >
> *Date: *Tuesday, November 12, 2019 at 11:31 AM
> *To: *"users@lists.quantum-espresso.org" >
> *Subject: *Re: [QE-users] Problem using ph.x
vember 12, 2019 5:57:47 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
Dear all,
I’m testing phonon calculations using ph.x with DFPT+U in QE 6.4 and QE 6.4.1,
however the calculation always stops at the line “Calculating the dnsorth_cart
:47 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1)
Dear all,
I’m testing phonon calculations using ph.x with DFPT+U in QE 6.4 and QE 6.4.1,
however the calculation always stops at the line “Calculating the dnsorth_cart
matrix…” with an outp
Dear all,
I’m testing phonon calculations using ph.x with DFPT+U in QE 6.4 and QE 6.4.1,
however the calculation always stops at the line “Calculating the dnsorth_cart
matrix…” with an output error “forrtl: severe (174): SIGSEGV, segmentation
fault occurred”
I ran my system without U successfu
Dear all,
I’m testing phonon calculations using ph.x with DFPT+U from QE 6.4, however the
calculation always stops at the line “Calculating the dnsorth_cart matrix…”
with an output error “forrtl: severe (174): SIGSEGV, segmentation fault
occurred” (Input and output attached).
I ran my system w
