Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Okay I will try again. Thank you for your assistance Pacome ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
On Tue, Mar 19, 2019 at 3:51 PM Pacome NGUIMEYA wrote: Dear Paolo, > I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error > message. > I did the same and it works for me Paolo I moved back to QE-6.1 and I was able to calculate the DOS. I ran the > SCF calculation first, followed by the NSCF calculation (with smearing, > degauss value and shifted k-points 9 9 1) afterward I ran the program > dos.x and I plotted the DOS. > I did not get any error messages, everything worked. > The k-points 9 9 1 that I am using were obtained after the convergence > test was achieved. They are k-points at which the total energy of the > system was the lowest. So, I think the NSCF calculation with the > tetahedra method should have worked with that k-points grid. > > Thank you Paolo, Oleksandr and Pietro for your assitance > > Regards - Pacome > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Dear Paolo, I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error message. I moved back to QE-6.1 and I was able to calculate the DOS. I ran the SCF calculation first, followed by the NSCF calculation (with smearing, degauss value and shifted k-points 9 9 1) afterward I ran the program dos.x and I plotted the DOS. I did not get any error messages, everything worked. The k-points 9 9 1 that I am using were obtained after the convergence test was achieved. They are k-points at which the total energy of the system was the lowest. So, I think the NSCF calculation with the tetahedra method should have worked with that k-points grid. Thank you Paolo, Oleksandr and Pietro for your assitance Regards - Pacome ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Dear Pacome 6.3 was released in July 2018 and in fact the new variable to dos.x was introduced only later in august You can download 6.4 and use that one. Pietro On 03/17/2019 07:07 AM, Pacome NGUIMEYA wrote: Dear Pietro, I ran the scf calculation follows by the nscf calculation with occupation='smearing', smearing and degauss (with QE-6.3.0). I added bz_sum = 'tetrahedra_opt' in the dos.x input file and I ran it but, it crashed and I got the following error message task # 0 from dos : error #19 reading dos namelist Apparently, the tetrahedron method is used if - "the input data file has been produced by pw.x using the option occupations='tetrahedra', AND" - "a value for degauss is not given as input to namelist " read here https://gitlab.com/QEF/q-e/blob/qe-6.3/PP/Doc/INPUT_DOS.txt But pw.x (nscf) does not work in my case Further research on the internet led me to this website https://eamonnmurray.gitlab.io/modelling_materials/lab04/ where I could read that "Essentially this corresponds to doing a three dimensional linear interpolation from a regular grid of values."..."It’s important to note that in a real measurement of the density of states of a system the there is an implicit broadening that comes from 1. Electron-phonon coupling: the states are not simply at a fixed energy, but will have some distribution as the atoms vibrate. 2. Any measurement probe will have a finite energy width associated with it, which will limit how finely it can resolve density of states features. So while tetrahedron may seem the more accurate approach, you shouldn’t necessarily think of it as a more correct representation of a real system." I think I am just going to use the common way, that is, running the nscf calculation with smearing and degaus. Then, run this code prefix = '...', outdir = '...', fildos = 'dos.dat', / and plot the DOS. Regards - Pacome ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Dear Pietro, I ran the scf calculation follows by the nscf calculation with occupation='smearing', smearing and degauss (with QE-6.3.0). I added bz_sum = 'tetrahedra_opt' in the dos.x input file and I ran it but, it crashed and I got the following error message task # 0 from dos : error #19 reading dos namelist Apparently, the tetrahedron method is used if - "the input data file has been produced by pw.x using the option occupations='tetrahedra', AND" - "a value for degauss is not given as input to namelist " read here https://gitlab.com/QEF/q-e/blob/qe-6.3/PP/Doc/INPUT_DOS.txt But pw.x (nscf) does not work in my case Further research on the internet led me to this website https://eamonnmurray.gitlab.io/modelling_materials/lab04/ where I could read that "Essentially this corresponds to doing a three dimensional linear interpolation from a regular grid of values."..."It’s important to note that in a real measurement of the density of states of a system the there is an implicit broadening that comes from 1. Electron-phonon coupling: the states are not simply at a fixed energy, but will have some distribution as the atoms vibrate. 2. Any measurement probe will have a finite energy width associated with it, which will limit how finely it can resolve density of states features. So while tetrahedron may seem the more accurate approach, you shouldn’t necessarily think of it as a more correct representation of a real system." I think I am just going to use the common way, that is, running the nscf calculation with smearing and degaus. Then, run this code prefix = '...', outdir = '...', fildos = 'dos.dat', / and plot the DOS. Regards - Pacome ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Try uniform k-point grids like "N N N 1 1 1" or "N N N 0 0 0". While your
axis are anisotropic, the three primitive lattice vectors have the same
length (look at their definition and at the reprinted values) so you should
divide along the three directions by the same numbers. Doing otherwise
guarantees all kind of problems.
Paolo
Il gio 14 feb 2019 01:04 Pacome NGUIMEYA ha
scritto:
> Hi all,
>
> I have been trying to run the calculation of the Density of State (DOS)
> for TaAs using *QE-6.1* but It always crashes and returns the following
> error message:
>
> task # 6
> from tetra_init : error #26
> cannot remap grid on k-point list
>
> There are several forums on this subject where many workaround have been
> proposed.
>
> I went through all of them and I tried each of the proposed workaround
> that I found, but none of them could solve the problem.
>
> Neither adding bands *(ndnd=144)* nor *the increase of the convergence
> threshold to 1.0e-11* worked (
> http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html), not even the
> workaround propose by Prof Paolo Giannozzi here
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html
>
> I even *changed the version of quantum espresso*; I used *QE 5.4*, *6.2*
> and *6.3* but I keep getting errors
>
> with *QE-5.4* and *QE-6.2* I am getting the following error
>
> task #21
> from tetrahedra : error #26
> cannot remap grid on k-point list
>
> and this one with *QE-6.3*
>
> task # 0
> from pw_readfile : error # 1
> error opening xml data file
>
> In the *particular case* of *QE-6.3* the *problem seems to be solved* but
> it looks like the program *can not find the xml file*; *it looks like it
> does not exist*.
>
> I am using the CHPC(centre for high performance computing)'s cluster to
> run my calculations
>
> I need your help to sort this out
>
> Is it possible to calculate the DOS with *occupations = 'smearing',
> smearing = 'M-P', degauss = 0.011* and with the *automatically chosen
> k-points 9 9 1* 1 1 1 instead of *occupations = 'tetrahedra'* with *k-points
> 9 9 1* 1 1 1.
>
> I look forward to hearing from you,
>
> Below is my input file (also attached to this email)
>
>
>
> calculation = 'nscf',
> prefix = 'TaAs',
> restart_mode = 'from_scratch',
> pseudo_dir = '/...,
> outdir = '/...,
>etot_conv_thr = 1.0e-5,
> wf_collect = .true.,
> /
>
>ibrav = 7,
>A = 3.4348002616,
>B = 3.4348002616,
>C = 11.641,
>cosAB = 0,
>cosAC = 0,
>cosBC = 0,
> nat = 8,
> ntyp = 2,
> nbnd = 72,
> ecutwfc = 70,
> ecutrho = 400,
> occupations = 'tetrahedra',
> /
>
> conv_thr = 1.0e-11,
> mixing_mode = 'plain',
> mixing_beta = 0.7,
> diagonalization = 'cg',
> /
> ATOMIC_SPECIES
>Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF
>As 74.9216As.pbe-n-kjpaw_psl.0.2.UPF
> ATOMIC_POSITIONS {crystal}
> Ta 0.256888939 -0.145590417 -0.031926398
> Ta 0.575434474 0.440904275 0.567465416
> Ta -0.284237537 0.808259399 0.316294705
> Ta 0.027951774 0.396761377 0.919029854
> As 0.041545914 -0.136018486 0.451188370
> As 0.704536879 0.274274640 0.880297072
> As 0.172406031 0.385662500 0.492672865
> As 0.505473527 -0.024253289 0.072978100
> K_POINTS {automatic}
> 9 9 1 1 1 1
>
> Regards,
> Pacome
> *___*
> *_*Pacome NGUIMEYA
> Ph.D. Candidate
> Computational Condensed Matter Physics
> University of Cape Town (UCT), South Africa
> *“Be Yourself; everyone else is already taken.” *
> *Oscar Wilde*
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Hi Oleksandr
Yes you are right, I just checked in the code, initializinfg the
tetrahedra 2D grids are just considered as 3D grids because of the
periodicity.
As for results I used tetrahedra for dos and pdos ( in 3D systems) and
results are fine. Never used it for scf calculations though.
Pietro
On 02/14/2019 09:11 AM, Oleksandr Motornyi wrote:
Hello Pacome and Pietro,
I can confirm that tetrahedra_opt works for the 2D k-point meshes,
both for scf/nscf and dos.x/projwfc.x calculations, so it should be
implemented at least in some way. The other thing is that I am not
convinced with the credibility of results I obtain, but it is a
different story.
Regards,
Oleksandr
Oleksandr Motornyi
PhD
Laboratoire des Solides Irradies
Ecole Polytechnique (Palaiseau, France)
On 02/14/2019 08:58 AM, Pietro Davide Delugas wrote:
Hello Pacome
using qe-6.3 you can actually run the nscf calculation without
specifying occupation=tetrahedra leave smearing or whatever else and
just take care to check that you are computing as many bands you
need, which as I read you are already doing specifying nbnd.
In the dos.x input you have just to add the option bz_sum =
'tetrahedra_opt'.
if you use qe-6.3 remember that the format of xml and charge density
files are different from those of 6.2 and older versions, so you have
to rerun the scf computation as well.
One thing that I notice now is that you are using a 9X9X1 mesh, I am
not sure whether 2D version of the method is actually implemented in
Q.E. you could try using a 9X9X2 mesh and see if that works.
greetings - Pietro
On 02/14/2019 01:03 AM, Pacome NGUIMEYA wrote:
Hi all,
I have been trying to run the calculation of the Density of State
(DOS) for TaAs using *QE-6.1* but It always crashes and returns the
following error message:
task # 6
from tetra_init : error # 26
cannot remap grid on k-point list
There are several forums on this subject where many workaround have
been proposed.
I went through all of them and I tried each of the proposed
workaround that I found, but none of them could solve the problem.
Neither adding bands *(ndnd=144)* nor *the increase of the
convergence threshold to 1.0e-11* worked
(http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html), not even the
workaround propose by Prof Paolo Giannozzi here
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html
I even *changed the version of quantum espresso*; I used *QE 5.4*,
*6.2* and *6.3* but I keep getting errors
with *QE-5.4* and *QE-6.2* I am getting the following error
task # 21
from tetrahedra : error # 26
cannot remap grid on k-point list
and this one with *QE-6.3*
task # 0
from pw_readfile : error # 1
error opening xml data file
In the *particular case* of *QE-6.3* the *problem seems to be
solved* but it looks like the program *can not find the xml file*;
*it looks like it does not exist*.
I am using the CHPC(centre for high performance computing)'s cluster
to run my calculations
I need your help to sort this out
Is it possible to calculate the DOS with *occupations = 'smearing',
smearing = 'M-P', degauss = 0.011* and with the *automatically
chosen k-points 9 9 1* 1 1 1 instead of *occupations = 'tetrahedra'*
with *k-points 9 9 1* 1 1 1.
I look forward to hearing from you,
Below is my input file (also attached to this email)
calculation = 'nscf',
prefix = 'TaAs',
restart_mode = 'from_scratch',
pseudo_dir = '/...,
outdir = '/...,
etot_conv_thr = 1.0e-5,
wf_collect = .true.,
/
ibrav = 7,
A = 3.4348002616,
B = 3.4348002616,
C = 11.641,
cosAB = 0,
cosAC = 0,
cosBC = 0,
nat = 8,
ntyp = 2,
nbnd = 72,
ecutwfc = 70,
ecutrho = 400,
occupations = 'tetrahedra',
/
conv_thr = 1.0e-11,
mixing_mode = 'plain',
mixing_beta = 0.7,
diagonalization = 'cg',
/
ATOMIC_SPECIES
Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF
As 74.9216 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
Ta 0.256888939 -0.145590417 -0.031926398
Ta 0.575434474 0.440904275 0.567465416
Ta -0.284237537 0.808259399 0.316294705
Ta 0.027951774 0.396761377 0.919029854
As 0.041545914 -0.136018486 0.451188370
As 0.704536879 0.274274640 0.880297072
As 0.172406031 0.385662500 0.492672865
As 0.505473527 -0.024253289 0.072978100
K_POINTS {automatic}
9 9 1 1 1 1
Regards,
Pacome
*___**_
*Pacome NGUIMEYA
Ph.D. Candidate
Computational Condensed Matter Physics
University of Cape Town (UCT), South Africa
*/“Be Yourself; everyone else is already taken.”///*
*/Oscar Wilde/*
___
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
___
users mailing list
Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Hello Pacome and Pietro,
I can confirm that tetrahedra_opt works for the 2D k-point meshes, both
for scf/nscf and dos.x/projwfc.x calculations, so it should be
implemented at least in some way. The other thing is that I am not
convinced with the credibility of results I obtain, but it is a
different story.
Regards,
Oleksandr
Oleksandr Motornyi
PhD
Laboratoire des Solides Irradies
Ecole Polytechnique (Palaiseau, France)
On 02/14/2019 08:58 AM, Pietro Davide Delugas wrote:
Hello Pacome
using qe-6.3 you can actually run the nscf calculation without
specifying occupation=tetrahedra leave smearing or whatever else and
just take care to check that you are computing as many bands you need,
which as I read you are already doing specifying nbnd.
In the dos.x input you have just to add the option bz_sum =
'tetrahedra_opt'.
if you use qe-6.3 remember that the format of xml and charge density
files are different from those of 6.2 and older versions, so you have
to rerun the scf computation as well.
One thing that I notice now is that you are using a 9X9X1 mesh, I am
not sure whether 2D version of the method is actually implemented in
Q.E. you could try using a 9X9X2 mesh and see if that works.
greetings - Pietro
On 02/14/2019 01:03 AM, Pacome NGUIMEYA wrote:
Hi all,
I have been trying to run the calculation of the Density of State
(DOS) for TaAs using *QE-6.1* but It always crashes and returns the
following error message:
task # 6
from tetra_init : error # 26
cannot remap grid on k-point list
There are several forums on this subject where many workaround have
been proposed.
I went through all of them and I tried each of the proposed
workaround that I found, but none of them could solve the problem.
Neither adding bands *(ndnd=144)* nor *the increase of the
convergence threshold to 1.0e-11* worked
(http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html), not even the
workaround propose by Prof Paolo Giannozzi here
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html
I even *changed the version of quantum espresso*; I used *QE 5.4*,
*6.2* and *6.3* but I keep getting errors
with *QE-5.4* and *QE-6.2* I am getting the following error
task # 21
from tetrahedra : error # 26
cannot remap grid on k-point list
and this one with *QE-6.3*
task # 0
from pw_readfile : error # 1
error opening xml data file
In the *particular case* of *QE-6.3* the *problem seems to be solved*
but it looks like the program *can not find the xml file*; *it looks
like it does not exist*.
I am using the CHPC(centre for high performance computing)'s cluster
to run my calculations
I need your help to sort this out
Is it possible to calculate the DOS with *occupations = 'smearing',
smearing = 'M-P', degauss = 0.011* and with the *automatically chosen
k-points 9 9 1* 1 1 1 instead of *occupations = 'tetrahedra'* with
*k-points 9 9 1* 1 1 1.
I look forward to hearing from you,
Below is my input file (also attached to this email)
calculation = 'nscf',
prefix = 'TaAs',
restart_mode = 'from_scratch',
pseudo_dir = '/...,
outdir = '/...,
etot_conv_thr = 1.0e-5,
wf_collect = .true.,
/
ibrav = 7,
A = 3.4348002616,
B = 3.4348002616,
C = 11.641,
cosAB = 0,
cosAC = 0,
cosBC = 0,
nat = 8,
ntyp = 2,
nbnd = 72,
ecutwfc = 70,
ecutrho = 400,
occupations = 'tetrahedra',
/
conv_thr = 1.0e-11,
mixing_mode = 'plain',
mixing_beta = 0.7,
diagonalization = 'cg',
/
ATOMIC_SPECIES
Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF
As 74.9216 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
Ta 0.256888939 -0.145590417 -0.031926398
Ta 0.575434474 0.440904275 0.567465416
Ta -0.284237537 0.808259399 0.316294705
Ta 0.027951774 0.396761377 0.919029854
As 0.041545914 -0.136018486 0.451188370
As 0.704536879 0.274274640 0.880297072
As 0.172406031 0.385662500 0.492672865
As 0.505473527 -0.024253289 0.072978100
K_POINTS {automatic}
9 9 1 1 1 1
Regards,
Pacome
*___**_
*Pacome NGUIMEYA
Ph.D. Candidate
Computational Condensed Matter Physics
University of Cape Town (UCT), South Africa
*/“Be Yourself; everyone else is already taken.”///*
*/Oscar Wilde/*
___
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
___
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Hello Pacome
using qe-6.3 you can actually run the nscf calculation without
specifying occupation=tetrahedra leave smearing or whatever else and
just take care to check that you are computing as many bands you need,
which as I read you are already doing specifying nbnd.
In the dos.x input you have just to add the option bz_sum =
'tetrahedra_opt'.
if you use qe-6.3 remember that the format of xml and charge density
files are different from those of 6.2 and older versions, so you have to
rerun the scf computation as well.
One thing that I notice now is that you are using a 9X9X1 mesh, I am not
sure whether 2D version of the method is actually implemented in Q.E.
you could try using a 9X9X2 mesh and see if that works.
greetings - Pietro
On 02/14/2019 01:03 AM, Pacome NGUIMEYA wrote:
Hi all,
I have been trying to run the calculation of the Density of State
(DOS) for TaAs using *QE-6.1* but It always crashes and returns the
following error message:
task # 6
from tetra_init : error # 26
cannot remap grid on k-point list
There are several forums on this subject where many workaround have
been proposed.
I went through all of them and I tried each of the proposed workaround
that I found, but none of them could solve the problem.
Neither adding bands *(ndnd=144)* nor *the increase of the convergence
threshold to 1.0e-11* worked
(http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html), not even the
workaround propose by Prof Paolo Giannozzi here
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html
I even *changed the version of quantum espresso*; I used *QE 5.4*,
*6.2* and *6.3* but I keep getting errors
with *QE-5.4* and *QE-6.2* I am getting the following error
task # 21
from tetrahedra : error # 26
cannot remap grid on k-point list
and this one with *QE-6.3*
task # 0
from pw_readfile : error # 1
error opening xml data file
In the *particular case* of *QE-6.3* the *problem seems to be solved*
but it looks like the program *can not find the xml file*; *it looks
like it does not exist*.
I am using the CHPC(centre for high performance computing)'s cluster
to run my calculations
I need your help to sort this out
Is it possible to calculate the DOS with *occupations = 'smearing',
smearing = 'M-P', degauss = 0.011* and with the *automatically chosen
k-points 9 9 1* 1 1 1 instead of *occupations = 'tetrahedra'* with
*k-points 9 9 1* 1 1 1.
I look forward to hearing from you,
Below is my input file (also attached to this email)
calculation = 'nscf',
prefix = 'TaAs',
restart_mode = 'from_scratch',
pseudo_dir = '/...,
outdir = '/...,
etot_conv_thr = 1.0e-5,
wf_collect = .true.,
/
ibrav = 7,
A = 3.4348002616,
B = 3.4348002616,
C = 11.641,
cosAB = 0,
cosAC = 0,
cosBC = 0,
nat = 8,
ntyp = 2,
nbnd = 72,
ecutwfc = 70,
ecutrho = 400,
occupations = 'tetrahedra',
/
conv_thr = 1.0e-11,
mixing_mode = 'plain',
mixing_beta = 0.7,
diagonalization = 'cg',
/
ATOMIC_SPECIES
Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF
As 74.9216 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
Ta 0.256888939 -0.145590417 -0.031926398
Ta 0.575434474 0.440904275 0.567465416
Ta -0.284237537 0.808259399 0.316294705
Ta 0.027951774 0.396761377 0.919029854
As 0.041545914 -0.136018486 0.451188370
As 0.704536879 0.274274640 0.880297072
As 0.172406031 0.385662500 0.492672865
As 0.505473527 -0.024253289 0.072978100
K_POINTS {automatic}
9 9 1 1 1 1
Regards,
Pacome
*___**_
*Pacome NGUIMEYA
Ph.D. Candidate
Computational Condensed Matter Physics
University of Cape Town (UCT), South Africa
*/“Be Yourself; everyone else is already taken.”///*
*/Oscar Wilde/*
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[QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Hi all,
I have been trying to run the calculation of the Density of State (DOS) for
TaAs using *QE-6.1* but It always crashes and returns the following error
message:
task # 6
from tetra_init : error #26
cannot remap grid on k-point list
There are several forums on this subject where many workaround have been
proposed.
I went through all of them and I tried each of the proposed workaround that
I found, but none of them could solve the problem.
Neither adding bands *(ndnd=144)* nor *the increase of the convergence
threshold to 1.0e-11* worked (
http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html), not even the
workaround propose by Prof Paolo Giannozzi here
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html
I even *changed the version of quantum espresso*; I used *QE 5.4*, *6.2*
and *6.3* but I keep getting errors
with *QE-5.4* and *QE-6.2* I am getting the following error
task #21
from tetrahedra : error #26
cannot remap grid on k-point list
and this one with *QE-6.3*
task # 0
from pw_readfile : error # 1
error opening xml data file
In the *particular case* of *QE-6.3* the *problem seems to be solved* but
it looks like the program *can not find the xml file*; *it looks like it
does not exist*.
I am using the CHPC(centre for high performance computing)'s cluster to run
my calculations
I need your help to sort this out
Is it possible to calculate the DOS with *occupations = 'smearing',
smearing = 'M-P', degauss = 0.011* and with the *automatically chosen
k-points 9 9 1* 1 1 1 instead of *occupations = 'tetrahedra'* with *k-points
9 9 1* 1 1 1.
I look forward to hearing from you,
Below is my input file (also attached to this email)
calculation = 'nscf',
prefix = 'TaAs',
restart_mode = 'from_scratch',
pseudo_dir = '/...,
outdir = '/...,
etot_conv_thr = 1.0e-5,
wf_collect = .true.,
/
ibrav = 7,
A = 3.4348002616,
B = 3.4348002616,
C = 11.641,
cosAB = 0,
cosAC = 0,
cosBC = 0,
nat = 8,
ntyp = 2,
nbnd = 72,
ecutwfc = 70,
ecutrho = 400,
occupations = 'tetrahedra',
/
conv_thr = 1.0e-11,
mixing_mode = 'plain',
mixing_beta = 0.7,
diagonalization = 'cg',
/
ATOMIC_SPECIES
Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF
As 74.9216As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
Ta 0.256888939 -0.145590417 -0.031926398
Ta 0.575434474 0.440904275 0.567465416
Ta -0.284237537 0.808259399 0.316294705
Ta 0.027951774 0.396761377 0.919029854
As 0.041545914 -0.136018486 0.451188370
As 0.704536879 0.274274640 0.880297072
As 0.172406031 0.385662500 0.492672865
As 0.505473527 -0.024253289 0.072978100
K_POINTS {automatic}
9 9 1 1 1 1
Regards,
Pacome
*___*
*_*Pacome NGUIMEYA
Ph.D. Candidate
Computational Condensed Matter Physics
University of Cape Town (UCT), South Africa
*“Be Yourself; everyone else is already taken.” *
*Oscar Wilde*
TaAs.nscfdos.in
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