Hi
when I run projected wavefunction for oxygen by using
this file for projwfc.x
&inputpp
outdir=/'
prefix = 'O'
Emin=-100.0, Emax=100.0, DeltaE=0.001
ngauss=1, degauss=0.01
it give me file for 1s and 2p only there is no file
for 2s . what`s wrong ..please answer me.
you don`t
there is no 1s in the O pseudopotential... so there cannot be any
projected dos for it.
stefano
? ?? wrote:
> Hi
> when I run projected wavefunction for oxygen by using
> this file for projwfc.x
> &inputpp
> outdir=/'
> prefix = 'O'
> Emin=-100.0, Emax=100.0, DeltaE=0.001
>
Dear all,
i use the same for pdos calculation with projwfc.x, it works with
espresso-4.3.2 but not with espresso-5.0.1 with the error message :
Error in routine projwfc (1):? reading projwfc namelist
my input is :
? &inputpp
??? prefix='fe',
??? outdir='$outdir',
??? degauss=0.01,
?
On 04/12/2013 11:35 AM, Sakhrawi Taoufek wrote:
> my input is :
> &inputpp
> prefix='fe',
> outdir='$outdir',
> degauss=0.01,
> Emin=2.0, Emax=22.0, DeltaE=0.1, smoothing=0.3,
> /
>
Starting from version 5.0 you must replace &inputp with &projwfc
bests
--
Dr. Lorenzo Paulatto
On Apr 12, 2013, at 11:35 AM, Sakhrawi Taoufek wrote:
> Dear all,
> i use the same for pdos calculation with projwfc.x, it works with
> espresso-4.3.2 but not with espresso-5.0.1 with the error message :
>
> Error in routine projwfc (1): reading projwfc namelist
>
> my input is :
>
On Fri, 2013-04-12 at 10:35 +0100, Sakhrawi Taoufek wrote:
> Error in routine projwfc (1): reading projwfc namelist
you didn't read the line just before that one, did you?
*** namelist &inputpp no longer valid: please use &projwfc instead
P.
--
Paolo Giannozzi, Dept. Chemistry&Phy
_
De?: Sakhrawi Taoufek
??: PWSCF Forum
Envoy? le : Vendredi 12 avril 2013 11h35
Objet?: [Pw_forum] projwfc.x
Dear all,
i use the same for pdos calculation with projwfc.x, it works with
espresso-4.3.2 but not with espresso-5.0.1 with the error message :
Error in routine projw
Dear all,
Running PROJWFC I often get the message:
%%
from davcio : error #10
i/o error in davcio
%%
although the
On Wednesday 12 July 2006 09:00, Alain Allouche wrote:
> Running PROJWFC I often get the message:
> from davcio : error #10
> i/o error in davcio
> although the pw.x step worked allright, what is the problem ?
it depends. The above error means that the code could not read
s
Dear Colleagues. I use v5.3.0.
I study bulk ZrO2. My input file is:
&CONTROL
calculation ='vc-relax',
restart_mode='from_scratch',
pseudo_dir='/ZrO2/bulk'
outdir='/ZrO2/bulk/temp'
/
&SYSTEM
ibrav = 1,
celldm(1) = 9.7282553852491699374689376144466,
nat = 12,
ntyp = 2,
ecutwfc = 50,
ecutrho=
On Wed, 2011-09-28 at 23:04 -0400, Zhiting Tian wrote:
> from d_matrix_so : error #19
> D_S (j=1/2) for this symmetry operation is not unitary
please provide an example with all needed data to be
reproduced, or file a bug report on qe-forge.org
P.
--
Paolo Giannozzi, IOM-Dem
Subject: Re: [Pw_forum] projwfc.x error
On Wed, 2011-09-28 at 23:04 -0400, Zhiting Tian wrote:
> from d_matrix_so : error #19
> D_S (j=1/2) for this symmetry operation is not unitary
please provide an example with all needed data to be
reproduced, or file a bug report
Dear all,
I searched on forum but didn't see this error. I got the error message as
following:
%%%
from d_matrix_so : error #19
D_S (j=1/2) for this symmetry operation is not unitary
%%%
Dear All,
After the scf calculation, I try to use projwfc.x to calculate the PDOS, but
get an error message like this:
Calling projwave
%%
from davcio : error #10
error while reading from file
Dear Yuyang,
Please read user guide, page 56.
On 23 Feb, 2011, at 05:13, YY wrote:
> Dear All,
>
> After the scf calculation, I try to use projwfc.x to calculate the PDOS, but
> get an error message like this:
> Calling projwave
>
> %
On Feb 23, 2011, at 5:13 , YY wrote:
> the same problem was report several times, but no clear answer.
no clear report either.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
> On 25 Feb 2016, at 12:26, Andrey Chibisov wrote:
>
> Dear Colleagues. I use v5.3.0.
> I study bulk ZrO2. My input file is:
>
> &CONTROL
> calculation ='vc-relax',
> restart_mode='from_scratch',
>pseudo_dir='/ZrO2/bulk'
>outdir='/ZrO2/bulk/temp'
> /
> &SYSTEM
> ibrav = 1,
> celldm(1) =
Dear Giovanni,
Thank a lot for your answer.
25.02.2016, 22:01, "Giovanni Cantele" :
>> On 25 Feb 2016, at 12:26, Andrey Chibisov wrote:
>>
>> Dear Colleagues. I use v5.3.0.
>> I study bulk ZrO2. My input file is:
>>
>> &CONTROL
>> calculation ='vc-relax',
>> restart_mode='from_scratch',
>>
Dear all:
When I calculate PDOS using projwfc.x, I meet error like this:
Calling projwave
from davcio : error #10
error while reading from file
%
stopping ...
But example08 and example16 are
On Dec 7, 2011, at 9:20 , jinxi wrote:
> I guess there's something wrong with my pseudopotential file.
there is nothing wrong in your pseudopotential file
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216,
Dear Jinxi,
please include your affiliation in your next posts.
Il giorno 07/dic/2011, alle ore 09.20, jinxi ha scritto:
>
> Dear all:
> When I calculate PDOS using projwfc.x, I meet error like this:
> Calling projwave
>
> from davcio : er
Dear Sclauzero:
Thanks for remind me.
The error message:
from davcio : error #10
But how can i know what is ''error number 10?''
i 've set ''wf_collect = .true.''
many thanks!!
jinxi
State Key Laboratory of Physi
On Dec 7, 2011, at 10:29 , jinxi wrote:
>But how can i know what is ''error number 10?''
by searching the documentation and the archives of the mailing
list?
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-
Dear Jinxi,
davcio is the subroutine dedicated to input/output of restart files. The
error code is related to the value of some internal variable when the code
crashed and sometimes it might be useful to identify better at which point it
stopped, but you shouldn't attach any special meaning
Subject: Re: [Pw_forum] projwfc.x meet error
Dear Jinxi,
? ? davcio is the subroutine dedicated to input/output of restart files. The
error code is related to the value of some internal variable when the code
crashed and sometimes it might be useful to identify better at which point it
stopped
Dear all,
I'm trying to understand the process of calculating fatbands like in
PP/examples/example05.
Here is my problem:
When I use lsym=.TRUE. in the input of bands.x, I get the output file
with 3 columns similar to feo_af.bands.all with the kpoints, energies
and weights. However, some o
Dear Users,
We are trying to project the wavefunction for a series of slab systems with
spin orbit using projwfc.x, however for a certain number of those systems the
calculation did not work and we were presented with the following error message:
%%%
On Wed, Jun 20, 2012 at 10:49 AM, Virk Naunidh wrote:
> Dear Users,
>
> We are trying to project the wavefunction for a series of slab systems
> with spin orbit using projwfc.x, however for a certain number of those
> systems the calculation did not work and we were presented with the
> followin
Virk
EPFL, ITP, Lausanne, CH.
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part
de Lorenzo Paulatto [lorenzo.paulatto at impmc.upmc.fr]
Date d'envoi : mercredi 20 juin 2012 11:05
? : PWSCF Forum
Objet : Re: [Pw_forum] proj
On Wed, 2012-06-20 at 14:12 +, Virk Naunidh wrote:
> I guess this means that the matrix is not unitary. Do you have any other
> suggestions?
can you reproduce the error on a different machine, number of processors,
serial vs parallel compilation ?
P.
--
Paolo Giannozzi, IOM-Democritos and
pwscf.org [pw_forum-bounces at pwscf.org] de la part
de Paolo Giannozzi [giannozz at democritos.it]
Date d'envoi : mercredi 20 juin 2012 16:33
? : PWSCF Forum
Objet : Re: [Pw_forum] projwfc.x error with spin orbit
On Wed, 2012-06-20 at 14:12 +, Virk Naunidh wrote:
> I guess this means
Dear QE users,
I would like to calculate partial charges for band structure using
projwfc.x. The sequence for a converged charge density is: pw.x (bands) and
projwfc.x.
I am facing crashing problem of projwfc.x in large case of 100 k-point in
the k-path. The projwfc.x ends just with the output:
Dear all,
I have run into a situation where projwfc.x crashes with error
On entry to ZHEEV parameter number 5 had an illegal value
This issue was reported about a year ago, but the poster never followed
through with more information. I have tracked the error down to the
basis::natomwfc variab
up to my knowledge internal parallelization is not implemented yet projwfc
and yeah, I do believe sufficient memory is quite important here.
Karim Elgammal
KTH
On Thu, Oct 26, 2017 at 2:14 PM, Martin Gmitra
wrote:
> Dear QE users,
>
> I would like to calculate partial charges for band structur
The error you have might be due to insufficient memory, but projwfc.x does
not (or should not) require more memory than the corresponding scf
calculation. Please provide your scf input (if it doesn't take a week to
run)
Paolo
On Thu, Oct 26, 2017 at 2:14 PM, Martin Gmitra
wrote:
> Dear QE users
Dear Users,
I am trying to project the wavefunction for a system with noncollinear + spin
orbit
coupling + Hubb-U using projwfc.x. I am using espresso-5.0.1.and getting the
following
error.
"Error in routine d_matrix_so (8):
D_S (j=1/2) for this symmetry operation is not unitary".
Using a prev
On Tue, Jun 30, 2015 at 3:40 PM, Jure Varlec wrote:
> I have run into a situation where projwfc.x crashes with error
>
> On entry to ZHEEV parameter number 5 had an illegal value
>
> [...] I have tracked the error down to the basis::natomwfc variable, which
> for some reason is zero
it is (
On Tue, 30 Jun 2015 17:04:50 +0200
Paolo Giannozzi wrote:
> it is (I guess but I am quite sure) for a very specific reason: there
> are no atomic wavefunctions. These are read from pseudopotential
> files, but not all PP files contain them. Most computations do not
> use, or anyway do not require,
As a quick-and-dirty solution, you can "borrow" atomic wavefunctions from a
different but similar pseudopotential. You need to tweak the UPF file,
setting the correct number of wavefunctions.
Paolo
On Tue, Jun 30, 2015 at 5:56 PM, Jure Varlec wrote:
> On Tue, 30 Jun 2015 17:04:50 +0200
> Paolo
Dear QE users,
I am experiencing projwfc.x job crash on IBM LoadLeveler system for large
cases, over thousand of cores. Other codes pw.x, bands.x work fine (qe6.1).
Sysadmins have confirmed that my projwfc.x job run out of memory affecting
system processes on some nodes resulting in their crash.
use less cores per node, so you get more memory
Karim
KTH
Sweden
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Dear all,
I ran into a problem when calculating the projected density of states (PDOS)
for MoS2 using projwfc.x. In the output only the projection on the atomic
states of S atoms were reported. The projection on Mo atoms were missing.
The pseudo-potential I used for Mo was obtained from
http:
Dear all,
I tried to use projwfc.x to produce PDOS and lowdin charges. Two of my systems
run into different problems while the others seemed okay. Could you please help
me figure out what is going on?
1. A 73 atom molecule Zn(II) Phthalocyanine tetrasulfonic acid in 3D
cell. PBE-D calcu
On Fri, 2014-10-03 at 18:18 +, Li, Run wrote:
> APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
out of memory, likely. projwfc.x may take as much memory
as a scf calculation
P.
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 3310
Wow, it solved both problems! Thanks!
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Friday, October 03, 2014 2:01 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] projwfc.x cannot produce the correct Lowdin charges
Dear Run,
Why are you using a Vandebilt ultrasoft pseudo for Zn? For you other elements
you are using the PAW method. I think you can't mix between two different
approaches. You must choose one of them in order to be consistent.
Best wishes,
Ariadna
??
Dr. Ariadna B
Dear Yunhai Li,
This pseudo potential file does not contain the wave functions - it was
converted from another format, there is a statement "Atomic orbitals
could not be generated by ld1.x - use with care" at the beginning -, so
the code does not know on what to project. I do not know if th
47 matches
Mail list logo
