[Pw_forum] Help me with the Band Structure Calculation

[yccheng.nju]

K_POINTS
 311
  -0.500  0.500  0.500  1
  -0.495  0.495  0.495  2
  -0.490  0.490  0.490  3
  -0.485  0.485  0.485  4
  -0.480  0.480  0.480  5

You should change the k point set as follows:
K_POINTS
 311
  -0.500  0.500  0.500  1
  -0.495  0.495  0.495  1
  -0.490  0.490  0.490  1
  -0.485  0.485  0.485  1
  -0.480  0.480  0.480  1




2009-02-23 



yccheng.nju 



发件人： 潘登 
发送时间： 2009-02-23  12:43:56 
收件人： pw_forum 
抄送： 
主题： [Pw_forum] Help me with the Band Structure Calculation 
 
Dear All,
  I was trying to do a Band calculation, and I got a error message like this :
      from card_kpoints : error #         1
      error or end of file while reading tpiba k points
The inputs is :
 &control
     calculation = 'bands'
     restart_mode='from_scratch'
     prefix='BaNiAs',
     pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
     outdir='/disk2/xgwan/tmp/'
     wf_collect=.true.
 /
 &system
     ibrav=7,
     celldm(1)=7.7702,
     celldm(3)=2.806,
     nat=10,
     ntyp=3,
     ecutwfc = 40.0
     occupations= 'tetrahedra'
 /
 &electrons
     diagonalization = 'cg'
     mixing_beta = 0.7
     conv_thr =  1.0d-6
 /
ATOMIC_SPECIES
 Ba 56.00 Ba.pbe-nsp-van.UPF
 Ni 28.00 Ni.pbe-nd-rrkjus.UPF
 As 33.00 As.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
 Ba 0.0000 0.0000  0.0000
 Ba 0.0000 0.0000  0.5000
 Ni 0.5000 0.0000  0.2500
 Ni 0.0000 0.5000  0.2500
 Ni 0.5000 0.0000  0.7500
 Ni 0.0000 0.5000  0.7500
 As 0.0000 0.0000  0.3476
 As 0.0000 0.0000  0.6524
 As 0.0000 0.0000  0.8476
 As 0.0000 0.0000  0.1524
K_POINTS
 311
  -0.500  0.500  0.500  1
  -0.495  0.495  0.495  2
  -0.490  0.490  0.490  3
  -0.485  0.485  0.485  4
  -0.480  0.480  0.480  5
...
...
I knew errors happened in the K_POINTS. And I have checked for many
times, but I could not find where is the error.Would someone point it
out for me ? Thanks a lot.
Have nice day!
Pan Deng
Nanjing University
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