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

Mon, 19 Sep 2022 05:39:56 -0700 


Dear Jibiao Li

Please read carefully the documentation, particularly when performing  
calculations very far from "plain vanilla" dft.


From the PW manual

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

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

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

                           - For bc2 with an electric field and bc3 boundary

                             conditions, the inversion symmetry along  
z-direction

                             is automatically eliminated.

                           - In case of calculation='vc-relax', use
                             "cell_dofree"='2Dxy' or other parameters so that

                             c-vector along z-axis should not be  
moved. <------------------


and

   Variable:       esm_w

   Type:           REAL
   See:            assume_isolated
   Default:        0.d0

   Description:    If "assume_isolated" = 'esm', determines the  
position offset

                   [in a.u.] of the start of the effective screening region,
                   measured relative to the cell edge. (ESM region begins at
                   z = +/- [L_z/2 + esm_w] ).


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



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

HTH
Giuseppe

Quoting Jibiao Li <[email protected]>:


Dear all,


I try to relax a structure with ESM, but I got an error below



&nbsp; &nbsp; &nbsp;number of k points=&nbsp; &nbsp; 12&nbsp;  
Methfessel-Paxton smearing, width (Ry)=&nbsp; 0.0200
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; &nbsp;cart. coord. in units 2pi/alat
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 1) = (&nbsp;  
&nbsp;0.0000000&nbsp; &nbsp;0.0000000&nbsp; &nbsp;0.0000000), wk  
=&nbsp; &nbsp;0.1250000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 2) = (&nbsp;  
&nbsp;0.0000000&nbsp; &nbsp;0.0000000&nbsp; &nbsp;0.4993936), wk  
=&nbsp; &nbsp;0.2500000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 3) = (&nbsp;  
&nbsp;0.0000000&nbsp; &nbsp;0.0000000&nbsp; -0.9987873), wk =&nbsp;  
&nbsp;0.1250000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 4) = (&nbsp;  
&nbsp;0.0000000&nbsp; -0.5773503&nbsp; &nbsp;0.0000000), wk =&nbsp;  
&nbsp;0.1250000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 5) = (&nbsp;  
&nbsp;0.0000000&nbsp; -0.5773503&nbsp; &nbsp;0.4993936), wk =&nbsp;  
&nbsp;0.2500000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 6) = (&nbsp;  
&nbsp;0.0000000&nbsp; -0.5773503&nbsp; -0.9987873), wk =&nbsp;  
&nbsp;0.1250000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 7) = (&nbsp;  
&nbsp;0.5000000&nbsp; -0.2886751&nbsp; &nbsp;0.0000000), wk =&nbsp;  
&nbsp;0.1250000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 8) = (&nbsp;  
-0.5000000&nbsp; -0.2886751&nbsp; &nbsp;0.0000000), wk =&nbsp;  
&nbsp;0.1250000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp; 9) = (&nbsp;  
&nbsp;0.5000000&nbsp; -0.2886751&nbsp; &nbsp;0.4993936), wk =&nbsp;  
&nbsp;0.2500000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp;10) = (&nbsp;  
-0.5000000&nbsp; -0.2886751&nbsp; &nbsp;0.4993936), wk =&nbsp;  
&nbsp;0.2500000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp;11) = (&nbsp;  
&nbsp;0.5000000&nbsp; -0.2886751&nbsp; -0.9987873), wk =&nbsp;  
&nbsp;0.1250000
&nbsp; &nbsp; &nbsp; &nbsp; k(&nbsp; &nbsp;12) = (&nbsp;  
-0.5000000&nbsp; -0.2886751&nbsp; -0.9987873), wk =&nbsp;  
&nbsp;0.1250000




&nbsp; &nbsp; &nbsp;Dense&nbsp; grid:&nbsp; 1344013 G-vectors&nbsp;  
&nbsp; &nbsp;FFT dimensions: ( 192, 192,&nbsp; 96)




&nbsp; &nbsp; &nbsp;Smooth grid:&nbsp; &nbsp;389147 G-vectors&nbsp;  
&nbsp; &nbsp;FFT dimensions: ( 120, 120,&nbsp; 60)




&nbsp; &nbsp; &nbsp;Estimated max dynamical RAM per process  
&gt;&nbsp; &nbsp; &nbsp;377.41 MB




&nbsp; &nbsp; &nbsp;Estimated total dynamical RAM &gt;&nbsp; &nbsp;  
&nbsp; 11.79 GB



&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp; &nbsp; &nbsp;Error in routine esm_check (1):
&nbsp; &nbsp; &nbsp;incorrect atomic position for ESM
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


&nbsp; &nbsp; &nbsp;stopping ...




I examined the whole input file, but found no mistakes. The input  
file is shown below and included as the attachment.&nbsp;



Any idea to crack this problem?




&nbsp;&amp;CONTROL

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; calculation  
= 'vc-relax' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; restart_mode  
= 'from_scratch' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; outdir = './' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; prefix = 'bt' ,

                &nbsp; &nbsp; &nbsp; &nbsp;nstep = 199,&nbsp;

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp;tstress = .true. ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp;tprnfor = .true. ,

                &nbsp; &nbsp; &nbsp; &nbsp; lfcp = .TRUE.,&nbsp; &nbsp; &nbsp;
&nbsp;/
&nbsp;&amp;SYSTEM

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; &nbsp;ibrav = 4,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp;celldm(1) = 28.03332990783,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp;celldm(3) = 0.5006071,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; &nbsp; &nbsp;nat = 80,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; &nbsp; ntyp = 4,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp;ecutwfc = 45 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp;ecutrho = 411 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp;input_dft = 'sla+pw+ggx+vdw1' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp;occupations = 'smearing' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp;degauss = 0.02D0 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; smearing = 'methfessel-paxton' ,

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;assume_isolated = 'esm',

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; esm_bc = 'bc3',

/
&nbsp;&amp;ELECTRONS
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; electron_maxstep = 299,

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp;mixing_beta = 0.2D0 ,

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;diagonalization = 'david' ,
&nbsp;/
&nbsp;&amp;IONS

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp;ion_dynamics = 'bfgs' ,

&nbsp;/
&nbsp;&amp;CELL
&nbsp;/
&nbsp;&amp;FCP

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; fcp_mu = -5.219576,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; fcp_dynamics = 'bfgs',
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; fcp_tempw = 1,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  
&nbsp; &nbsp; freeze_all_atoms= .FALSE.,

&nbsp;/
ATOMIC_SPECIES
&nbsp; &nbsp; Br&nbsp; &nbsp;79.9100&nbsp; Br.pbe-dn-kjpaw_psl.1.0.0.UPF
&nbsp; &nbsp; F&nbsp; &nbsp; 18.9980&nbsp; F.pbe-n-kjpaw_psl.1.0.0.UPF
&nbsp; &nbsp; P&nbsp; &nbsp; 30.9740&nbsp; P.pbe-nl-kjpaw_psl.1.0.0.UPF&nbsp;
&nbsp; &nbsp; C&nbsp; &nbsp; 12.0100&nbsp; C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom

Br&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.8857064708&nbsp;  
&nbsp; &nbsp; &nbsp;11.7768394079&nbsp; &nbsp; &nbsp; &nbsp;  
3.9407468281
F&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.8197174274&nbsp;  
&nbsp; &nbsp; &nbsp; 4.4597110794&nbsp; &nbsp; &nbsp; &nbsp;  
4.7181716817
F&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6.1744957101&nbsp;  
&nbsp; &nbsp; &nbsp; 4.3394270012&nbsp; &nbsp; &nbsp; &nbsp;  
4.7152037304
F&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.8931069224&nbsp;  
&nbsp; &nbsp; &nbsp; 2.3705875468&nbsp; &nbsp; &nbsp; &nbsp;  
4.5561838920
P&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.9650890846&nbsp;  
&nbsp; &nbsp; &nbsp; 3.8015572354&nbsp; &nbsp; &nbsp; &nbsp;  
3.7192840419
F&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7566375831&nbsp;  
&nbsp; &nbsp; &nbsp; 3.2595433439&nbsp; &nbsp; &nbsp; &nbsp;  
2.7242934995
F&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6.1097595794&nbsp;  
&nbsp; &nbsp; &nbsp; 3.1430454823&nbsp; &nbsp; &nbsp; &nbsp;  
2.7198097728
F&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;5.0367554331&nbsp;  
&nbsp; &nbsp; &nbsp; 5.2311497524&nbsp; &nbsp; &nbsp; &nbsp;  
2.8808884101
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0000000000&nbsp;  
&nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; &nbsp;  
0.0000000000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.2361900607&nbsp;  
&nbsp; &nbsp; &nbsp; 0.7170517096&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0138171839
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4745523828&nbsp;  
&nbsp; &nbsp; &nbsp; 0.0073581771&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0448272197
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7101907474&nbsp;  
&nbsp; &nbsp; &nbsp; 0.7241136134&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0572176935
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.9461994089&nbsp;  
&nbsp; &nbsp; &nbsp; 0.0101040361&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0863797199
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6.1820578624&nbsp;  
&nbsp; &nbsp; &nbsp; 0.7251457619&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0828109698
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;7.4176619616&nbsp;  
&nbsp; &nbsp; &nbsp; 0.0089705107&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0883946780
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;8.6551903712&nbsp;  
&nbsp; &nbsp; &nbsp; 0.7202023957&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0603186182
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;9.8909505105&nbsp;  
&nbsp; &nbsp; &nbsp; 0.0053753049&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0427731456
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 11.1279529839&nbsp;  
&nbsp; &nbsp; &nbsp; 0.7166862952&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0121655509
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 12.3628679472&nbsp;  
&nbsp; &nbsp; &nbsp; 0.0029247779&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0025228560
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 13.5985969881&nbsp;  
&nbsp; &nbsp; &nbsp; 0.7147863623&nbsp; &nbsp; &nbsp; &nbsp;  
0.0110001690
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -1.2342764689&nbsp;  
&nbsp; &nbsp; &nbsp; 2.1429530459&nbsp; &nbsp; &nbsp; &nbsp;  
0.0181043859
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0024003497&nbsp;  
&nbsp; &nbsp; &nbsp; 2.8577643822&nbsp; &nbsp; &nbsp; &nbsp;  
0.0204839124
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.2401865535&nbsp;  
&nbsp; &nbsp; &nbsp; 2.1458894037&nbsp; &nbsp; &nbsp; &nbsp;  
0.0013599653
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4761630563&nbsp;  
&nbsp; &nbsp; &nbsp; 2.8595809474&nbsp; &nbsp; &nbsp; &nbsp;  
0.0015451766
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7122363408&nbsp;  
&nbsp; &nbsp; &nbsp; 2.1496027948&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0273663690
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.9464737546&nbsp;  
&nbsp; &nbsp; &nbsp; 2.8630747660&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0146793099
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6.1806980931&nbsp;  
&nbsp; &nbsp; &nbsp; 2.1502829260&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0463756610
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;7.4161500403&nbsp;  
&nbsp; &nbsp; &nbsp; 2.8612203653&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0218290368
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;8.6518314190&nbsp;  
&nbsp; &nbsp; &nbsp; 2.1481555526&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0336305043
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;9.8901607936&nbsp;  
&nbsp; &nbsp; &nbsp; 2.8587098803&nbsp; &nbsp; &nbsp;  
&nbsp;-0.0048730476
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 11.1267472325&nbsp;  
&nbsp; &nbsp; &nbsp; 2.1438196754&nbsp; &nbsp; &nbsp; &nbsp;  
0.0019971875
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 12.3636445079&nbsp;  
&nbsp; &nbsp; &nbsp; 2.8569763878&nbsp; &nbsp; &nbsp; &nbsp;  
0.0200815823
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.4711937241&nbsp;  
&nbsp; &nbsp; &nbsp; 4.2853488039&nbsp; &nbsp; &nbsp; &nbsp;  
0.0249202360
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -1.2338369649&nbsp;  
&nbsp; &nbsp; &nbsp; 4.9991066858&nbsp; &nbsp; &nbsp; &nbsp;  
0.0365309494
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0032481085&nbsp;  
&nbsp; &nbsp; &nbsp; 4.2854945862&nbsp; &nbsp; &nbsp; &nbsp;  
0.0352579279
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.2415393747&nbsp;  
&nbsp; &nbsp; &nbsp; 4.9980020840&nbsp; &nbsp; &nbsp; &nbsp;  
0.0529725484
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4769033437&nbsp;  
&nbsp; &nbsp; &nbsp; 4.2857833200&nbsp; &nbsp; &nbsp; &nbsp;  
0.0429444112
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7119127277&nbsp;  
&nbsp; &nbsp; &nbsp; 4.9978396952&nbsp; &nbsp; &nbsp; &nbsp;  
0.0675414101
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.9462507117&nbsp;  
&nbsp; &nbsp; &nbsp; 4.2856397140&nbsp; &nbsp; &nbsp; &nbsp;  
0.0404226256
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6.1801544254&nbsp;  
&nbsp; &nbsp; &nbsp; 4.9984549476&nbsp; &nbsp; &nbsp; &nbsp;  
0.0632981383
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;7.4150498301&nbsp;  
&nbsp; &nbsp; &nbsp; 4.2864649840&nbsp; &nbsp; &nbsp; &nbsp;  
0.0325796465
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;8.6507650586&nbsp;  
&nbsp; &nbsp; &nbsp; 4.9981049219&nbsp; &nbsp; &nbsp; &nbsp;  
0.0451196154
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;9.8889676933&nbsp;  
&nbsp; &nbsp; &nbsp; 4.2857170240&nbsp; &nbsp; &nbsp; &nbsp;  
0.0212735505
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 11.1261803200&nbsp;  
&nbsp; &nbsp; &nbsp; 4.9991355997&nbsp; &nbsp; &nbsp; &nbsp;  
0.0312193338
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -3.7077605676&nbsp;  
&nbsp; &nbsp; &nbsp; 6.4273122556&nbsp; &nbsp; &nbsp; &nbsp;  
0.0502024657
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.4707707909&nbsp;  
&nbsp; &nbsp; &nbsp; 7.1413755217&nbsp; &nbsp; &nbsp; &nbsp;  
0.0579266693
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -1.2338320314&nbsp;  
&nbsp; &nbsp; &nbsp; 6.4271914837&nbsp; &nbsp; &nbsp; &nbsp;  
0.0527292585
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0035270392&nbsp;  
&nbsp; &nbsp; &nbsp; 7.1403619794&nbsp; &nbsp; &nbsp; &nbsp;  
0.0751485318
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.2400808211&nbsp;  
&nbsp; &nbsp; &nbsp; 6.4260958758&nbsp; &nbsp; &nbsp; &nbsp;  
0.0786314435
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4766161323&nbsp;  
&nbsp; &nbsp; &nbsp; 7.1389471757&nbsp; &nbsp; &nbsp; &nbsp;  
0.1093129145
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7110817006&nbsp;  
&nbsp; &nbsp; &nbsp; 6.4224940502&nbsp; &nbsp; &nbsp; &nbsp;  
0.1055736985
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.9461572831&nbsp;  
&nbsp; &nbsp; &nbsp; 7.1379282005&nbsp; &nbsp; &nbsp; &nbsp;  
0.1291761472
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6.1814691185&nbsp;  
&nbsp; &nbsp; &nbsp; 6.4227956617&nbsp; &nbsp; &nbsp; &nbsp;  
0.1076923856
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;7.4164285695&nbsp;  
&nbsp; &nbsp; &nbsp; 7.1381818651&nbsp; &nbsp; &nbsp; &nbsp;  
0.1180161778
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;8.6530876314&nbsp;  
&nbsp; &nbsp; &nbsp; 6.4255094881&nbsp; &nbsp; &nbsp; &nbsp;  
0.0820559688
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;9.8895104371&nbsp;  
&nbsp; &nbsp; &nbsp; 7.1400398116&nbsp; &nbsp; &nbsp; &nbsp;  
0.0808612137
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -4.9443461491&nbsp;  
&nbsp; &nbsp; &nbsp; 8.5682115418&nbsp; &nbsp; &nbsp; &nbsp;  
0.1112338937
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -3.7077546465&nbsp;  
&nbsp; &nbsp; &nbsp; 9.2834166091&nbsp; &nbsp; &nbsp; &nbsp;  
0.1054738699
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.4708750334&nbsp;  
&nbsp; &nbsp; &nbsp; 8.5694590592&nbsp; &nbsp; &nbsp; &nbsp;  
0.0812215343
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -1.2340998158&nbsp;  
&nbsp; &nbsp; &nbsp; 9.2837141630&nbsp; &nbsp; &nbsp; &nbsp;  
0.0935732776
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0026467008&nbsp;  
&nbsp; &nbsp; &nbsp; 8.5687481228&nbsp; &nbsp; &nbsp; &nbsp;  
0.0961884153
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.2390053120&nbsp;  
&nbsp; &nbsp; &nbsp; 9.2823526931&nbsp; &nbsp; &nbsp; &nbsp;  
0.1257256553
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4752913601&nbsp;  
&nbsp; &nbsp; &nbsp; 8.5672098249&nbsp; &nbsp; &nbsp; &nbsp;  
0.1377526017
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7104092166&nbsp;  
&nbsp; &nbsp; &nbsp; 9.2814910408&nbsp; &nbsp; &nbsp; &nbsp;  
0.1683633344
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.9455242075&nbsp;  
&nbsp; &nbsp; &nbsp; 8.5646106959&nbsp; &nbsp; &nbsp; &nbsp;  
0.1639022560
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6.1810320547&nbsp;  
&nbsp; &nbsp; &nbsp; 9.2797968930&nbsp; &nbsp; &nbsp; &nbsp;  
0.1812835417
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;7.4170311281&nbsp;  
&nbsp; &nbsp; &nbsp; 8.5658219451&nbsp; &nbsp; &nbsp; &nbsp;  
0.1560512784
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;8.6534519955&nbsp;  
&nbsp; &nbsp; &nbsp; 9.2807854615&nbsp; &nbsp; &nbsp; &nbsp;  
0.1528772627
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -6.1813449556&nbsp;  
&nbsp; &nbsp; &nbsp;10.7086618913&nbsp; &nbsp; &nbsp; &nbsp;  
0.1767895913
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -4.9446616408&nbsp;  
&nbsp; &nbsp; &nbsp;11.4244280124&nbsp; &nbsp; &nbsp; &nbsp;  
0.1633881046
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -3.7077392754&nbsp;  
&nbsp; &nbsp; &nbsp;10.7114996002&nbsp; &nbsp; &nbsp; &nbsp;  
0.1300302244
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -2.4712557593&nbsp;  
&nbsp; &nbsp; &nbsp;11.4275338898&nbsp; &nbsp; &nbsp; &nbsp;  
0.1223106464
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -1.2345466857&nbsp;  
&nbsp; &nbsp; &nbsp;10.7120855486&nbsp; &nbsp; &nbsp; &nbsp;  
0.1099089414
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0019510066&nbsp;  
&nbsp; &nbsp; &nbsp;11.4259908842&nbsp; &nbsp; &nbsp; &nbsp;  
0.1241121465
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1.2386816088&nbsp;  
&nbsp; &nbsp; &nbsp;10.7107204043&nbsp; &nbsp; &nbsp; &nbsp;  
0.1391473407
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2.4748267037&nbsp;  
&nbsp; &nbsp; &nbsp;11.4228996714&nbsp; &nbsp; &nbsp; &nbsp;  
0.1720290525
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7096081115&nbsp;  
&nbsp; &nbsp; &nbsp;10.7080418335&nbsp; &nbsp; &nbsp; &nbsp;  
0.1894854994
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;4.9453339628&nbsp;  
&nbsp; &nbsp; &nbsp;11.4206956373&nbsp; &nbsp; &nbsp; &nbsp;  
0.2114298160
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;6.1802465576&nbsp;  
&nbsp; &nbsp; &nbsp;10.7059532510&nbsp; &nbsp; &nbsp; &nbsp;  
0.2075739383
C&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;7.4159381224&nbsp;  
&nbsp; &nbsp; &nbsp;11.4189623464&nbsp; &nbsp; &nbsp; &nbsp;  
0.2098980144

K_POINTS automatic&nbsp;
&nbsp; 2 2 4&nbsp; &nbsp;0 0 0&nbsp;







Jibiao Li

Department of Materials Science and Engineering

Yangtze Normal University

Juxian Avenue 16, Fuling, Chongqing, China 408100





&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: <[email protected]>

_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users






















					Reply via email to