Dear developers, I am calculating band structure of ibrav=4, I tried to follow k path sepcified in http://materialsproject.org/materials/mp-2252/ . I found path H--A|L--M|K--H has some problem. I write K_POINTS Block as belowK_POINTS tpiba_b6H 20A 1L 20M 1K 20H 1The output of band
Dear QE community,
I am doing calculations on a supercell (64 atoms) of CrN and the bands.x code
writes an empty .rap file and therefore I cannot calculate the fatbands. If I
use the same setup for a unit cell of only 8 atoms the file is written
correctly.
What do you think is wrong? Attache
Not necessarily so: the message about &inputpp vs &bands is issued
when an error is detected in the namelist. So there is definitely an
error in the namelist but the error is not necessarily in the name of
the namelist. Recent versions of QE do not issue any longer such error
message.
Paolo
On Sa
Dear Rezvan Molavi,
If you are using QE version 4.x.x, then use* &inputpp* OR It is version of
5.x.x use* &bands*
Phanikumar
On Sat, Jul 9, 2016 at 4:16 PM, Dae Kwang Jun wrote:
> Dear Rezvan Molavi,
>
> It appears that you have &INPUTPP instead of &BANDS in the input file. See
> http://w
Dear Rezvan Molavi,
It appears that you have &INPUTPP instead of &BANDS in the input file. See
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html
Sincerely,
Dae Kwang Jun
On Sat, Jul 9, 2016 at 7:34 PM, rezvan molavi wrote:
> Hello
> thanks for your answer.
>
> I correcte
Hello
thanks for your answer.
I corrected the address. but the following error occurs.
how ever I didnt use &inputpp but I used &bands.
*** namelist &inputpp no longer valid: please use &bands instead
Error in routine bands (5010):
reading bands namelist
On Sat, Jul 9, 2016 at 10:04 A
Prefix and outdir must be the same as in pw input
HTH
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On 9 Jul 2016 12:25 a.m., "rezvan molavi" wrote:
> Hello
>
> when I run bands.x program for my inputfile.bands.in
> the following error occurs in outputfile.bands.out:
>
>
Hello
when I run bands.x program for my inputfile.bands.in
the following error occurs in outputfile.bands.out:
Error in routine pw_readfile (1):
error opening xml data file
what is the solution?
best regards
___
Pw_forum mailing list
Pw_forum@p
"Make pp" should have worked, it generated a new bands.x executable at
least.
I did not have lsym = true, though. What exactly does this do? I read
the info on the bands.x input description page, but it was not very
clear.
I am now using lsym = true, and I am getting the following message:
"
did "make pp" recompile the bands.x code ?
is the input flag lsym=.true. ?
stefano
On 15/01/2016 02:47, Henry J Seeley wrote:
> Stefano (or anyone else who may know a solution to this issue),
>
> I uncommented the write line, and used "make pp" to remake my bands.x
> executable, but I am not obtai
Stefano (or anyone else who may know a solution to this issue),
I uncommented the write line, and used "make pp" to remake my bands.x
executable, but I am not obtaining any print-outs of abs(pro). How can I
get this information to appear?
-Hank
On 2016/01/13 14:29, stefano de gironcoli wrote:
On Thu, Jan 14, 2016 at 3:35 AM, Henry J Seeley wrote:
>
> Also, this is probably a novice question, but would I have to recompile
> all of QE after I make changes to bands.x?
>
"make pp" should do the job. Only affected objects and executables will be
rebuilt
Paolo
--
Paolo Giannozzi, Dip. Sc
Hello Stefano,
Fantastic response! Thank you very much.
I am using such a large super-cell to look at PbS surfaces via slab
models.
I am hoping that the finer grid works, but if it doesn't I will look
into changing the bands.x code. It appears as if the code picks the
first point it finds with
Hi Hank,
bulk PbS has 2 atom per cell. why do you need 20-30 ?
bands.x "follows" a band based on the overlap of the wfcs in two
neighboring points..
it accepts the band on the basis of a rather small overlap threshold
... somewhere around line 350 in $espresso_root/PP/src/bands.f90
pro=
Hello everyone,
I'm using bands.x to assign eigenvalues to specific bands of PbS. I have
fairly large supercells (20-30 atoms), so my bands are dense with lots
of crossings. When I run bands.x it incorrectly assigns bands resulting
in erratic band diagrams (e.g., bands suddenly jump across the
Dear Kallamadi,
Please provide more information to help understanding the problem, such as
the input, output, job submit script, etc.
Regards,
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 8 September 20
after calculating pw.x, when i am going to run bands.x i got error message
like this
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, dependin
Hello all,
I am just trying to run the QE5.11 example files in example01 to calculate
the band structure for Silicon.
The scf run and the band run worked ok with pw.x.
But the bands.x run always gave me the following error.
Program BANDS v.5.1.1 starts on 16Dec2014 at 15: 3: 9
*
On Tue, 2014-11-11 at 11:40 -0500, Manu Hegde wrote:
> I am using this paper as reference for my K-points.
> http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195123
Please note that the option tpiba_b requires the k points in cartesian
coordinates and in units of two pi over alat. Probably you
I am using this paper as reference for my K-points.
http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195123
Manu
On Tue, Nov 11, 2014 at 3:37 AM, Paolo Giannozzi
wrote:
> On Mon, 2014-11-10 at 16:05 -0500, Manu Hegde wrote:
>
> > My outdir and prefix are consistent. I have double checked it.
On Mon, 2014-11-10 at 16:05 -0500, Manu Hegde wrote:
> My outdir and prefix are consistent. I have double checked it. Could
> you please point me which file has the error?
I don't know and cannot know what you did, but I know for sure that
your input files do not yield the problem you mention. No
Dear Manu,
I tried your input, I did not have the error you got. However, I got one
other problem:
%%
Error in routine punch_band_2d (1):
Problems with k points
%%
On Mon, 2014-11-10 at 15:11 -0500, Manu Hegde wrote:
> Here is my input and output file, still it is showing the same error.
no it doesn't. The mistake is yours.
> I made a new input file, then I did the calculations. Still it is
> showing the same error. I have attached the files. Please have
Hi Paolo,
My outdir and prefix are consistent. I have double checked it. Could you
please point me which file has the error?
Manu
On Mon, Nov 10, 2014 at 3:51 PM, Paolo Giannozzi
wrote:
> On Mon, 2014-11-10 at 15:11 -0500, Manu Hegde wrote:
>
> > Here is my input and output file, still it is s
Hi Ge,
Thanks for letting know about the mistake.
Here is my input and output file, still it is showing the same error. I
made a new input file, then I did the calculations. Still itis showing the
same error. I have attached the files. Please have a look.
Regards,
Manu
On Mon, Nov 10, 2014 at 1
Dear Manu,
I think Paolo is right. You have to make two changes in your input for
bands.x:
1. Make sure that prefix is consistent with your scf calculaiton,
2. Make sure that outdir is consistent with your scf calculation.
I correct these two mistakes in your input, and I can get the code run
corre
"prefix" must be the same in the scf and in the "bands" run
P.
On Sun, 2014-11-09 at 18:02 -0500, Manu Hegde wrote:
> HI Ge,
>
>
> Here is my input file and Kpoints. Still it is showing the same error.
>
>
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'f
Dear Manu,
I am a little bit confused, did you have the error with pw.x, or with
band.x? Could you please provide a package including all of your input and
output, so I can try to see if I can reproduce the error.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
HI Ge,
Here is my input file and Kpoints. Still it is showing the same error.
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/manu/espresso-5.1/bin/GaO_K/' ,
pseudo_dir = '/home/manu/espresso-5
Sorry I made a mistake, you do not set this variable by hand, you should
use kpoint 0 0 0 instead of using kpoint{gamma}
On Friday, November 7, 2014, xiaochuan Ge wrote:
> You may want to try to set "gamma_only=.false." In your scf calculation.
>
> On Friday, November 7, 2014, Manu Hegde > wrot
You may want to try to set "gamma_only=.false." In your scf calculation.
On Friday, November 7, 2014, Manu Hegde wrote:
> Hello All,
>
> I am using latest version if QE (5.1). Is the error regarding gamma point
> fixed.? I was just trying to plot the bands it was showing the same error.
> I have
Hello All,
I am using latest version if QE (5.1). Is the error regarding gamma point
fixed.? I was just trying to plot the bands it was showing the same error.
I have gone through the previous threads, I did what suggested by you guys.
But still it is showing the error. Any suggestions?.
Error in
Hi, all, While running a band structure calculation of bulk silicon, running
bands.x < bands.in > bands.out gives me the following error:
Program BANDS v.5.0.2 (svn rev. 9392) starts on 16Mar2014 at 18:25:47
This program is part of the open-source Quantum ESPRESSO suite
for q
On Sun, Mar 16, 2014 at 7:17 AM, H*X <85904751 at qq.com> wrote:
> Hi, all,
> While running a band structure calculation of bulk silicon, running
> bands.x < bands.in > bands.out gives me the following error:
> Program BANDS v.5.0.2 (svn rev. 9392) starts on 16Mar2014 at 18:25:47
>
>
> This
> Now I have another error. (see below)
http://qe-forge.org/pipermail/pw_forum/2013-January/100961.html
P.
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
Dear Nuri,
the solution is in the error message that you attached to your email.
On 09/25/13 18:30, nuri oncel wrote:
> 13 *** namelist &inputpp no longer valid: please use &bands instead
So, just change &inputpp to &bands in your input file.
You probably have a different (old) version of QE o
Pietro,
Thanks and it worked just fine but after I removed the comma after &bands.
Best
From: nurion...@hotmail.com
To: pw_forum at pwscf.org
Date: Wed, 25 Sep 2013 12:30:12 -0400
Subject: [Pw_forum] bands.x help-resubmitted
Dear All
Here is my problem. I can calculate the silicon
.unipr.it
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] bands.x help-resubmitted
>
> Dear Nuri,
>
> the solution is in the error message that you attached to your email.
>
> On 09/25/13 18:30, nuri oncel wrote:
> > 13 *** namelist &inputpp no longer vali
Dear All
Here is my problem. I can calculate the silicon band structure example given in
the tutorials (one of pwscf examples) by using my desktop computer with no
problem. However when I use the cluster in the campus, I can not get the
bands.x run properly. It always gives the following error m
Dear All,
Here is my problem. I can calculate the silicon band structure example given in
the tutorials (one of pwscf examples) by using my desktop computer with no
problem. However when I use the cluster in the campus, I can not get the
bands.x run properly. It always gives the following error
Dear Giannozzi,
I am using the CVS (4.3.a) to make some tests within vdW-DF.
Thank your.
Best Regrads,
WANG
On 8 February 2011 16:41, Paolo Giannozzi wrote:
>
> On Feb 7, 2011, at 14:07 , WANG Wei wrote:
>
> > I find the bands.x can not work as the vdW-DF is activated.
>
> which version of th
On Feb 7, 2011, at 14:07 , WANG Wei wrote:
> I find the bands.x can not work as the vdW-DF is activated.
which version of the code are you referreing to?
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216,
Dear all,
I find the bands.x can not work as the vdW-DF is activated.
%
bands.x0051E0A4 vdw_df_mp_get_the1102
xc_vdW_DF.f90
bands.x00521E35 vdw_df_mp_xc_vdw_ 348
xc_vdW_DF.f90
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