Re: [QE-users] Error about incorrect atomic position for ESM

[Jibiao Li]

Dear Giuseppe,


Thank you for your detailed answer which would be definitely helpful.


Jibiao Li




------------------ Original ------------------
From:                                                                           
                                             "Quantum ESPRESSO users Forum"     
                                                                               
<giuseppe.matti...@ism.cnr.it&gt;;
Date:&nbsp;Mon, Sep 19, 2022 08:39 PM
To:&nbsp;"Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org&gt;;

Subject:&nbsp;Re: [QE-users] Error about incorrect atomic position for ESM




Dear Jibiao Li
Please read carefully the documentation, particularly when performing&nbsp; 
calculations very far from "plain vanilla" dft.

&nbsp;From the PW manual

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 'esm' :
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Effective Screening Medium Method.
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 For polarized or charged slab calculation, embeds
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 the simulation cell within an effective semi-
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 infinite medium in the perpendicular direction
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (along z). Embedding regions can be vacuum or
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 semi-infinite metal electrodes (use "esm_bc" to
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 choose boundary conditions). If between two
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 electrodes, an optional electric field
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 ("esm_efield") may be applied. Method described in
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 M. Otani and O. Sugino, "First-principles calculations
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 of charged surfaces and interfaces: A plane-wave
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 nonrepeated slab approach", PRB 73, 115407 (2006).

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 NB:
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 - Two dimensional (xy plane) average charge density
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 and electrostatic potentials are printed out to
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 'prefix.esm1'.

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 - Requires cell with a_3 lattice vector along z,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 normal to the xy plane, with the slab centered
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 around z=0.

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 - For bc2 with an electric field and bc3 boundary
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 conditions, the inversion symmetry along&nbsp; 
z-direction
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 is automatically eliminated.

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 - In case of calculation='vc-relax', use
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 "cell_dofree"='2Dxy' or other parameters so that
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 c-vector along z-axis should not be&nbsp; 
moved. <------------------

and

&nbsp;&nbsp;&nbsp; Variable:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; esm_w

&nbsp;&nbsp;&nbsp; 
Type:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; REAL
&nbsp;&nbsp;&nbsp; 
See:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
assume_isolated
&nbsp;&nbsp;&nbsp; Default:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.d0
&nbsp;&nbsp;&nbsp; Description:&nbsp;&nbsp;&nbsp; If "assume_isolated" = 'esm', 
determines the&nbsp; 
position offset
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 [in a.u.] of the start of the effective screening region,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 measured relative to the cell edge. (ESM region begins at
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 z = +/- [L_z/2 + esm_w] ).

In other words, you should first of all increase celldm(3); the&nbsp; 
*charge density* of your system should be contained inside a region&nbsp; 
between -c/4 and +c/4, being c the lattice parameter parallel to the z&nbsp; 
axis. You may provide an offset if your system is not placed across 0,&nbsp; 
but in my past experience you may sometimes encounter problems with&nbsp; 
the offset, thus I sugget (but maybe it is useless) to shift your&nbsp; 
system in order to place it centered around z=0.

If you are studying intercalation between graphene planes instead, and&nbsp; 
your system must be considered as strictly periodic along z, then you&nbsp; 
should not use esm at all.
HTH
Giuseppe

Quoting Jibiao Li <jibia...@foxmail.com&gt;:

&gt; Dear all,
&gt;
&gt;
&gt; I try to relax a structure with ESM, but I got an error below
&gt;
&gt;
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;number of k points=&amp;nbsp; &amp;nbsp; 
12&amp;nbsp;&nbsp; 
&gt; Methfessel-Paxton smearing, width (Ry)=&amp;nbsp; 0.0200
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;cart. coord. in units 2pi/alat
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 1) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.0000000&amp;nbsp; &amp;nbsp;0.0000000&amp;nbsp; 
&amp;nbsp;0.0000000), wk&nbsp; 
&gt; =&amp;nbsp; &amp;nbsp;0.1250000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 2) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.0000000&amp;nbsp; &amp;nbsp;0.0000000&amp;nbsp; 
&amp;nbsp;0.4993936), wk&nbsp; 
&gt; =&amp;nbsp; &amp;nbsp;0.2500000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 3) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.0000000&amp;nbsp; &amp;nbsp;0.0000000&amp;nbsp; -0.9987873), 
wk =&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.1250000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 4) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.0000000&amp;nbsp; -0.5773503&amp;nbsp; &amp;nbsp;0.0000000), 
wk =&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.1250000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 5) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.0000000&amp;nbsp; -0.5773503&amp;nbsp; &amp;nbsp;0.4993936), 
wk =&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.2500000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 6) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.0000000&amp;nbsp; -0.5773503&amp;nbsp; -0.9987873), wk 
=&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.1250000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 7) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.5000000&amp;nbsp; -0.2886751&amp;nbsp; &amp;nbsp;0.0000000), 
wk =&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.1250000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 8) = 
(&amp;nbsp;&nbsp; 
&gt; -0.5000000&amp;nbsp; -0.2886751&amp;nbsp; &amp;nbsp;0.0000000), wk 
=&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.1250000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp; 9) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.5000000&amp;nbsp; -0.2886751&amp;nbsp; &amp;nbsp;0.4993936), 
wk =&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.2500000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp;10) = 
(&amp;nbsp;&nbsp; 
&gt; -0.5000000&amp;nbsp; -0.2886751&amp;nbsp; &amp;nbsp;0.4993936), wk 
=&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.2500000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp;11) = 
(&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.5000000&amp;nbsp; -0.2886751&amp;nbsp; -0.9987873), wk 
=&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.1250000
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; k(&amp;nbsp; &amp;nbsp;12) = 
(&amp;nbsp;&nbsp; 
&gt; -0.5000000&amp;nbsp; -0.2886751&amp;nbsp; -0.9987873), wk 
=&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;0.1250000
&gt;
&gt;
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;Dense&amp;nbsp; grid:&amp;nbsp; 1344013 
G-vectors&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp;FFT dimensions: ( 192, 192,&amp;nbsp; 96)
&gt;
&gt;
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;Smooth grid:&amp;nbsp; &amp;nbsp;389147 
G-vectors&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp;FFT dimensions: ( 120, 120,&amp;nbsp; 60)
&gt;
&gt;
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;Estimated max dynamical RAM per 
process&nbsp; 
&gt; &amp;gt;&amp;nbsp; &amp;nbsp; &amp;nbsp;377.41 MB
&gt;
&gt;
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;Estimated total dynamical RAM 
&amp;gt;&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; 11.79 GB
&gt;
&gt;
&gt; 
&amp;nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;Error in routine esm_check (1):
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;incorrect atomic position for ESM
&gt; 
&amp;nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;
&gt;
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;stopping ...
&gt;
&gt;
&gt;
&gt; I examined the whole input file, but found no mistakes. The input&nbsp; 
&gt; file is shown below and included as the attachment.&amp;nbsp;
&gt;
&gt;
&gt; Any idea to crack this problem?
&gt;
&gt;
&gt;
&gt;
&gt; &amp;nbsp;&amp;amp;CONTROL
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; calculation&nbsp; 
&gt; = 'vc-relax' ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; restart_mode&nbsp; 
&gt; = 'from_scratch' ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; outdir = './' ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; prefix = 'bt' ,
&gt;            &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp;nstep = 
199,&amp;nbsp;
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp;tstress = .true. ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp;tprnfor = .true. ,
&gt;            &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; lfcp = 
.TRUE.,&amp;nbsp; &amp;nbsp; &amp;nbsp;
&gt; &amp;nbsp;/
&gt; &amp;nbsp;&amp;amp;SYSTEM
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;ibrav = 4,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp;celldm(1) = 28.03332990783,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp;celldm(3) = 0.5006071,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp;nat = 80,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; ntyp = 4,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp;ecutwfc = 45 ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp;ecutrho = 411 ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp;input_dft = 'sla+pw+ggx+vdw1' ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp;occupations = 'smearing' ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp;degauss = 0.02D0 ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; smearing = 'methfessel-paxton' ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;assume_isolated = 'esm',
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; esm_bc = 'bc3',
&gt; /
&gt; &amp;nbsp;&amp;amp;ELECTRONS
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
electron_maxstep = 299,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp;mixing_beta = 0.2D0 ,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;diagonalization = 'david' ,
&gt; &amp;nbsp;/
&gt; &amp;nbsp;&amp;amp;IONS
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp;ion_dynamics = 'bfgs' ,
&gt; &amp;nbsp;/
&gt; &amp;nbsp;&amp;amp;CELL
&gt; &amp;nbsp;/
&gt; &amp;nbsp;&amp;amp;FCP
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; fcp_mu = -5.219576,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; fcp_dynamics = 'bfgs',
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; fcp_tempw = 1,
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp; &amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; freeze_all_atoms= .FALSE.,
&gt; &amp;nbsp;/
&gt; ATOMIC_SPECIES
&gt; &amp;nbsp; &amp;nbsp; Br&amp;nbsp; &amp;nbsp;79.9100&amp;nbsp; 
Br.pbe-dn-kjpaw_psl.1.0.0.UPF
&gt; &amp;nbsp; &amp;nbsp; F&amp;nbsp; &amp;nbsp; 18.9980&amp;nbsp; 
F.pbe-n-kjpaw_psl.1.0.0.UPF
&gt; &amp;nbsp; &amp;nbsp; P&amp;nbsp; &amp;nbsp; 30.9740&amp;nbsp; 
P.pbe-nl-kjpaw_psl.1.0.0.UPF&amp;nbsp;
&gt; &amp;nbsp; &amp;nbsp; C&amp;nbsp; &amp;nbsp; 12.0100&amp;nbsp; 
C.pbe-n-kjpaw_psl.1.0.0.UPF
&gt; ATOMIC_POSITIONS angstrom
&gt; Br&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
4.8857064708&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;11.7768394079&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 3.9407468281
&gt; F&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;3.8197174274&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.4597110794&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 4.7181716817
&gt; F&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;6.1744957101&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.3394270012&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 4.7152037304
&gt; F&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;4.8931069224&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.3705875468&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 4.5561838920
&gt; P&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;4.9650890846&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 3.8015572354&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 3.7192840419
&gt; F&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;3.7566375831&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 3.2595433439&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 2.7242934995
&gt; F&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;6.1097595794&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 3.1430454823&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 2.7198097728
&gt; F&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;5.0367554331&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 5.2311497524&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 2.8808884101
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;0.0000000000&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.0000000000&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0000000000&amp;nbsp; &amp;nbsp; 0&amp;nbsp; &amp;nbsp;0&amp;nbsp; 
&amp;nbsp;0
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;1.2361900607&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.7170517096&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0138171839
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;2.4745523828&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.0073581771&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0448272197
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;3.7101907474&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.7241136134&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0572176935
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;4.9461994089&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.0101040361&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0863797199
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;6.1820578624&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.7251457619&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0828109698
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;7.4176619616&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.0089705107&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0883946780
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;8.6551903712&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.7202023957&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0603186182
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;9.8909505105&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.0053753049&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0427731456
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
11.1279529839&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.7166862952&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0121655509
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
12.3628679472&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.0029247779&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0025228560
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
13.5985969881&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 0.7147863623&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0110001690
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-1.2342764689&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.1429530459&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0181043859
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;0.0024003497&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.8577643822&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0204839124
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;1.2401865535&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.1458894037&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0013599653
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;2.4761630563&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.8595809474&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0015451766
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;3.7122363408&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.1496027948&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0273663690
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;4.9464737546&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.8630747660&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0146793099
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;6.1806980931&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.1502829260&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0463756610
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;7.4161500403&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.8612203653&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0218290368
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;8.6518314190&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.1481555526&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0336305043
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;9.8901607936&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.8587098803&amp;nbsp; &amp;nbsp; 
&amp;nbsp;&nbsp; 
&gt; &amp;nbsp;-0.0048730476
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
11.1267472325&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.1438196754&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0019971875
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
12.3636445079&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 2.8569763878&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0200815823
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-2.4711937241&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.2853488039&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0249202360
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-1.2338369649&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.9991066858&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0365309494
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;0.0032481085&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.2854945862&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0352579279
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;1.2415393747&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.9980020840&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0529725484
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;2.4769033437&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.2857833200&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0429444112
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;3.7119127277&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.9978396952&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0675414101
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;4.9462507117&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.2856397140&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0404226256
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;6.1801544254&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.9984549476&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0632981383
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;7.4150498301&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.2864649840&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0325796465
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;8.6507650586&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.9981049219&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0451196154
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;9.8889676933&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.2857170240&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0212735505
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
11.1261803200&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 4.9991355997&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0312193338
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-3.7077605676&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 6.4273122556&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0502024657
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-2.4707707909&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 7.1413755217&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0579266693
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-1.2338320314&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 6.4271914837&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0527292585
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;0.0035270392&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 7.1403619794&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0751485318
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;1.2400808211&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 6.4260958758&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0786314435
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;2.4766161323&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 7.1389471757&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1093129145
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;3.7110817006&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 6.4224940502&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1055736985
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;4.9461572831&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 7.1379282005&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1291761472
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;6.1814691185&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 6.4227956617&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1076923856
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;7.4164285695&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 7.1381818651&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1180161778
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;8.6530876314&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 6.4255094881&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0820559688
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;9.8895104371&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 7.1400398116&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0808612137
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-4.9443461491&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 8.5682115418&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1112338937
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-3.7077546465&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 9.2834166091&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1054738699
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-2.4708750334&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 8.5694590592&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0812215343
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-1.2340998158&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 9.2837141630&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0935732776
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;0.0026467008&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 8.5687481228&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.0961884153
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;1.2390053120&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 9.2823526931&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1257256553
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;2.4752913601&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 8.5672098249&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1377526017
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;3.7104092166&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 9.2814910408&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1683633344
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;4.9455242075&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 8.5646106959&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1639022560
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;6.1810320547&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 9.2797968930&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1812835417
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;7.4170311281&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 8.5658219451&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1560512784
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;8.6534519955&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp; 9.2807854615&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1528772627
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-6.1813449556&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;10.7086618913&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1767895913
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-4.9446616408&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;11.4244280124&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1633881046
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-3.7077392754&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;10.7114996002&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1300302244
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-2.4712557593&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;11.4275338898&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1223106464
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
-1.2345466857&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;10.7120855486&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1099089414
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;0.0019510066&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;11.4259908842&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1241121465
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;1.2386816088&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;10.7107204043&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1391473407
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;2.4748267037&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;11.4228996714&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1720290525
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;3.7096081115&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;10.7080418335&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.1894854994
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;4.9453339628&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;11.4206956373&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.2114298160
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;6.1802465576&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;10.7059532510&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.2075739383
&gt; C&amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; 
&amp;nbsp;7.4159381224&amp;nbsp;&nbsp; 
&gt; &amp;nbsp; &amp;nbsp; &amp;nbsp;11.4189623464&amp;nbsp; &amp;nbsp; 
&amp;nbsp; &amp;nbsp;&nbsp; 
&gt; 0.2098980144
&gt; K_POINTS automatic&amp;nbsp;
&gt; &amp;nbsp; 2 2 4&amp;nbsp; &amp;nbsp;0 0 0&amp;nbsp;
&gt;
&gt;
&gt;
&gt;
&gt;
&gt;
&gt;
&gt; Jibiao Li
&gt;
&gt; Department of Materials Science and Engineering
&gt;
&gt; Yangtze Normal University
&gt;
&gt; Juxian Avenue 16, Fuling, Chongqing, China 408100
&gt;
&gt;
&gt;
&gt;
&gt;
&gt; &amp;nbsp;



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it&gt;

_______________________________________________
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
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users mailing list users@lists.quantum-espresso.org
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users