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)
&CONTROL
calculation = 'nscf',
prefix = 'TaAs',
restart_mode = 'from_scratch',
pseudo_dir = '/...,
outdir = '/...,
etot_conv_thr = 1.0e-5,
wf_collect = .true.,
/
&SYSTEM
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',
/
&ELECTRONS
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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