[QE-users] error of band-structure calculations with tpiba_c

[Jibiao Li]

Dear All,


I am trying to do calculations for band-structure contour plots by using tpiba_c, but the calculation stopped and give an error below:



  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%      t
ask #         9     from card_kpoints : error #         1
      end of file while reading tpiba k points
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Something wrong with my input format below?


K_POINTS tpiba_c
3 
0.0  0.0  0.0
0.5  0.0  0.0
0.0  0.5  0.0
 

I look forward to receiving your solution.





Jibiao Li

Department of Materials Science and Engineering

Yangtze Normal University

Juxian Avenue 16, Fuling, Chongqing, China 408100

Scopus Research ID: 54944118000

Web of Science Research ID: F-1905-2016



&CONTROL
                calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
                      prefix = 'top' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 10.833426245,
                   celldm(3) = 4.5,
                         nat = 26,
                        ntyp = 3,
                     ecutwfc = 49 ,
                     ecutrho = 451 ,
                       nspin = 2,
   starting_magnetization(1) = -0.1,
   starting_magnetization(2) = -0.1,
   starting_magnetization(3) = 2.5,
                   input_dft = 'vdw-df' ,
                 occupations = 'smearing' ,
                     degauss = 0.02D0 ,
                    smearing = 'methfessel-paxton' ,
 /
 &ELECTRONS
            electron_maxstep = 299,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
    O   15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF 
    C   12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF 
   Fe   55.85  Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom 
O             2.8664000000        2.8664000000        9.4012394775
C             2.8664000000        2.8664000000        8.2401634402
C             1.4317679395        1.4317679395        6.1720891643
C             1.4317679395        4.3010320605        6.1720891643
C             4.3010320605        1.4317679395        6.1720891643
C             4.3010320605        4.3010320605        6.1720891643
Fe            0.0000000000        0.0000000000        6.0340426424
Fe            0.0000000000        2.8664000000        6.0179725127
Fe            2.8664000000        0.0000000000        6.0179725127
Fe            2.8664000000        2.8664000000        6.4391387456
Fe            1.4540668643        1.4540668643        4.3300831677
Fe            1.4540668643        4.2787331357        4.3300831677
Fe            4.2787331357        1.4540668643        4.3300831677
Fe            4.2787331357        4.2787331357        4.3300831677
Fe            0.0000000000        0.0000000000        2.8664000000    0   0   0
Fe            0.0000000000        2.8664000000        2.8664000000    0   0   0
Fe            2.8664000000        0.0000000000        2.8664000000    0   0   0
Fe            2.8664000000        2.8664000000        2.8664000000    0   0   0
Fe            1.4332000000        1.4332000000        1.4332000000    0   0   0
Fe            1.4332000000        4.2996000000        1.4332000000    0   0   0
Fe            4.2996000000        1.4332000000        1.4332000000    0   0   0
Fe            4.2996000000        4.2996000000        1.4332000000    0   0   0
Fe            0.0000000000        0.0000000000        0.0000000000    0   0   0
Fe            0.0000000000        2.8664000000        0.0000000000    0   0   0
Fe            2.8664000000        0.0000000000        0.0000000000    0   0   0
Fe            2.8664000000        2.8664000000        0.0000000000    0   0   0
K_POINTS tpiba_c
3 
0.0  0.0  0.0
0.5  0.0  0.0
0.0  0.5  0.0




 
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