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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