Dear Andrey
I would be very surprised if your structure converged. :-)
I've opened your file with xcrysden and the slab seems anything but
anatase (101).
Check the structure, first. Then
ecutwfc = 85,
ecutrho=850
It is not clear whether your PPs are norm conserving or ultrasoft
ones. If they
It seems to me that the input positions are wrong. For example O25 and Ti27
positions are:
O 0.50.858060.30060
Ti0.500010.679020.33161
Their distance is about 1 A, whereas Ti-O bond length is, as far as I remember,
typically twice.
It is a good habit to visualise a
Thank you very much. Another question is about the configure options. The
following libraries are available on the system
ScalapackOpenBLASOpenMPI
What is the correct command for them?
./configure --enable-parallel --with-scalapack
But I don't know how to pass the library file, e.g. libscalapa
Dear QE experts,
I recently installed QE 6.1 on a 28-core workstation. When I typed "mpirun -np
8 pw.x" it looks fine. But as I run a calculation by typing "mpirun -np 8 pw.x
ads.relax.out", it terminated with following errors. Please
help me remove this errors if I may get your help.
Ji
On Fri, Sep 8, 2017 at 12:48 PM, Jibiao Li wrote:
Dear QE experts,
>
no need to be a QE expert, it is sufficient to have a careful look at the
error message:
$ forrtl: severe (24): end-of-file during read, unit 9, file
> /home/bmllzr/Calc/NO_Fe100/H.25ml/input_tmp.in
>
"end-of-file during read
Dear Prof. Paolo Giannozzi,
Thank you very much for pointing out the errors. I have checked the input. As
you said, the input is incomplete (&IONS is missing) when doing a structural
relax. It works now by adding &IONS list. Thanks again.
Best
Jibiao Li
Yangtze Normal University
Chongqing,
Hello users/admin
I have run the input file on quantum espresso and received an error.
[f2013877@kosambi Madhurya]$ pw.x < copperferrite.pw.in >
copperferrite.pw.out
forrtl: severe (24): end-of-file during read, unit 27, file
/home/f2013877/QE/Madhurya/pwscf.update
Image PC
Please provide an input that can be run
Paolo
On Fri, Sep 8, 2017 at 2:20 PM, Madhurya Chandel
wrote:
> Hello users/admin
>
> I have run the input file on quantum espresso and received an error.
>
> [f2013877@kosambi Madhurya]$ pw.x < copperferrite.pw.in >
> copperferrite.pw.out
> forrtl: sever
Respected Sir,
Thank you for your reply. Here I am mentioning the input file which I have
used for the calculation.
&CONTROL
title = CuF ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .false. ,
