[QE-users] QE-6.1: problem with fs.x - from fill_fs_grid : error, cannot locate k point

Pacome NGUIMEYA pacome.nguimeya at gmail.com
Wed Mar 20 16:35:36 CET 2019


Hi all,

I tried to calculate the Fermi surface using the code fs.x but it
crashed and I got this error message

     task #         0
     from fill_fs_grid : error #        23
     cannot locate  k point

Before running that code, I ran the scf calculation followed by the
nscf calculation. I referred to the example on page 29 of  this
tutorial: qs3.mit.edu/images/pdf/tutorial_Giustino_full.pdf

Here is my input files:

nscf input file

&CONTROL
                 calculation = 'bands',
		      prefix = 'TaAs',
                restart_mode = 'from_scratch',
                  pseudo_dir = ./,
                      outdir = ./,
                tot_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 = 80,
                     ecutwfc = 65,
                     ecutrho = 400,
		 occupations = 'smearing',
                    smearing = 'M-P',
                     degauss = 0.013
 /
&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      -0.137784846   0.110410268   0.125988249
Ta       0.748250853   0.388255773   0.442367965
Ta      -0.521817799   0.917754893   0.465744085
Ta       0.376400965   0.164414542   0.788170906
As       0.337707830  -0.277978662   0.272834129
As       0.459104183   0.367531733   0.987644397
As      -0.109154260   0.533478473   0.655968482
As       0.847293075  -0.203867020  -0.070718228
 K_POINTS {automatic}
  09 09 01  0 0 0

fs.x input file

&fermi
	 prefix = 'TaAs',
	 outdir = ./,

/

What could be the problem?

Thanks 
Pacome


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