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hedge80

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] too many bands are not converged ÒÑÓÐ1È˲ÎÓë

¸Õѧqe,ÔÚ×ösiµÄÄÜ´øºÍÉù×Ó¼ÆËãʱûÓÐÈκδíÎ󣬵«ÓÃsiÀàËÆµÄÊäÈëÎļþ×ögeºÍgaasʱ£¬Åöµ½ÎÊÌâÁË¡£
ÊäÈëÎļþÈçÏ£º
+++++++++++++++++++++++++++++++
&control
     calculation = 'vc-relax'
          prefix = 'gaas'
          outdir = './outdir'
      pseudo_dir = '/home/work/pseudos'
   etot_conv_thr = 1e-5
   forc_conv_thr = 1e-4
/
&system
           ibrav = 2
       celldm(1) = 10.9
             nat = 2
            ntyp = 2
         ecutwfc = 50
         ecutrho = 600
/
&electrons
        conv_thr = 1.0e-14
/
&ions
/
&cell
     cell_dofree = 'ibrav'
/
atomic_species
ga 69.723   ga.pbe-dn-rrkjus_psl.1.0.0.upf
as 74.9216  as.pbe-n-rrkjus_psl.1.0.0.upf

atomic_positions (alat)
ga 0.00  0.00  0.00  0  0  0
as 0.25  0.25  0.25  0  0  0

k_points (automatic)
12  12  12  0  0  0
+++++++++++++++++++++++++++++++
&control
     calculation = 'scf'
          prefix = 'gaas'
          outdir = './outdir'
      pseudo_dir = '/home/work/pseudos'
   etot_conv_thr = 1e-5
   forc_conv_thr = 1e-4
/
&system
           ibrav = 2
       celldm(1) = 10.8704558116
             nat = 2
            ntyp = 2
         ecutwfc = 50
         ecutrho = 600
/
&electrons
        conv_thr = 1.0e-14
/
&ions
/
&cell
     cell_dofree = 'ibrav'
/
atomic_species
ga 69.723   ga.pbe-dn-rrkjus_psl.1.0.0.upf
as 74.9216  as.pbe-n-rrkjus_psl.1.0.0.upf

atomic_positions (alat)
ga 0.00  0.00  0.00
as 0.25  0.25  0.25

k_points (automatic)
12  12  12  1  1  1
++++++++++++++++++++++++++++++++
&control
     calculation = 'nscf'
          prefix = 'gaas'
          outdir = './outdir'
      pseudo_dir = '/home/work/pseudos'
   etot_conv_thr = 1e-5
   forc_conv_thr = 1e-4
/
&system
           ibrav = 2
       celldm(1) = 10.8704558116
             nat = 2
            ntyp = 2
         ecutwfc = 50
         ecutrho = 600
             nbnd = 8
        occupations = "tetrahedra'
/
&electrons
        conv_thr = 1.0e-14
/
&ions
/
&cell
     cell_dofree = 'ibrav'
/
atomic_species
ga 69.723   ga.pbe-dn-rrkjus_psl.1.0.0.upf
as 74.9216  as.pbe-n-rrkjus_psl.1.0.0.upf

atomic_positions (alat)
ga 0.00  0.00  0.00
as 0.25  0.25  0.25

k_points (automatic)
12  12  12  1  1  1
++++++++++++++++++++++++++
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fyuewen

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

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Try improving the conv_thr (eg. 1E-10, 1E-8) in nscf calculations a little bit to avoid the electronic unconvergence.
Physicsloveukulele!Aloha!
2Â¥2021-01-26 03:24:02
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Ab Initio Amateur

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3Â¥2021-01-26 14:05:59
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http://blog.sciencenet.cn/u/pfliu89
4Â¥2021-02-07 11:28:20
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