[Thermo_pw-forum] Asking about K path in ibrav =12

[El-abed Haidar]

Good evening,
I am using thermo_pw to find the k path for different Phoshporene/Graphene systems.  The one I am interested in finding the error is from input file 158 with
a b c alpha beta gamma 15.358200  6.596200  20.000000  90.000000  90.000000  -64.560000 respectively. The input file is shown as follows:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='158',
    pseudo_dir = './',
    outdir='./',
/
&system
    ibrav = 12,
    celldm(1)=29.022789678,
    celldm(2)= 0.42949043507,
    celldm(3)= 1.30223593911,
    celldm(4)=0.42956567582,
    nat= 58 ,
    ntyp = 2,
    ecutwfc = 40,
/
&electrons
    conv_thr =  1.0d-8
/
ATOMIC_SPECIES
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
P 30.9738  P.rel-pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
P  0.167102010       0.081897506       0.676797311
P  0.000300704       0.498706201       0.786501140
...
...
...
C  0.875829807       0.417128141       0.494995801
C  0.855779415       0.652255226       0.495002023
K_POINTS AUTOMATIC
10 10 1 0 0 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
As far as I understand, all the systems considered are monoclinic c based since gamma is the only non 90 degree angle with a b and c having different magnitudes. My questions are as follow:

  1.  Despite the fact that thermo_pw suggests switching all the cases to ibrav 14, I am 100% sure it should be 12. My first question is how can I avoid such message shown in 158 out put file? I got the same for other systems but the final k path seems to be consistent with the theory.
  2.  What I would expect were shown in other systems unlike 158 and I want to know why. The reason I know is simply as you look at the K points in the out file, Y component should only have the coordinates (0,y,0) which was not the case in 158.
  3.  What is the most proper way to introduce the lattice parameters in such run. I tried celldm and a,b,c,cosab but same results.
  4.  Would changing the K points have any effect?
Thank you and looking forward to your thoughts and reply.
EL-abed
El-abed Haidar | Doctor of Philosophy (Science)
 Condensed Matter Theory (CMT) Group| School of Physics
 THE UNIVERSITY OF SYDNEY  | NSW | 2006



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