[QE-users] HSE calculation for ZnO band structure converges slow

Stefano Baroni baroni at sissa.it
Wed Aug 15 08:06:37 CEST 2018


Which version of QE are you using? SB

___
Stefano Baroni, Trieste -- http://stefano.baroni.me

> On 15 Aug 2018, at 04:43, Tan Hengxin <tanhx90 at gmail.com> wrote:
> 
> Dear Users,
> 
> I am doing HSE calculations on wurtzite ZnO for the band structure.
> However, the run converges slowly:
> I use a 6*6*4 k-mesh. The cutoff energy is 60 Ry. Norm-conversing pseudopotentials are used, and there are 12 and 6 valence electrons for Zn and O respectively.
> The job was run with 2 nodes (48 processors) with npool = 2. The run takes 45 hours.
> 
> Is this seems normal? Or what would be done to reduce the run time? Are there any tricks that need to be paid special attention to ZnO? 
> Thanks for your help.
> 
> The input parameters and the tail of the output are copied below.
> input:
> &CONTROL
>   calculation   = 'scf',
>   prefix        = 'ZnO',
>   pseudo_dir    = './',
>   verbosity     = 'high',
>   wf_collect    = .true.
>   etot_conv_thr = 1.0D-6,
>   forc_conv_thr = 1.0D-4,
>   restart_mode  = 'from_scratch',
>   outdir        = './temp_out',
> /
> &SYSTEM
>   ibrav         = 0,
>   nat           = 4,
>   ntyp          = 2,
>   ecutwfc       = 60,
>   nbnd          = 36,
>   input_dft     = 'hse',
>   exx_fraction  = 0.25,
>   nqx1 = 6, nqx2 = 6, nqx3 = 6,
> /
> &ELECTRONS
>   mixing_mode   = 'plain',
>   mixing_beta   = 0.7,
>   conv_thr      = 1.D-8,
> /
> 
> ATOMIC_SPECIES
>  Zn 65.38     Zn_fan_nc_pbe_srl.upf
>  O  15.999    O_web_nc_pbe.upf
> 
> CELL_PARAMETERS (angstrom)
>      3.249         0.000         0.000
>     -1.625         2.814         0.000
>      0.000         0.000         5.205
> 
> ATOMIC_POSITIONS (crystal)
> Zn    0.333333343         0.666666687         0.000000000
> Zn    0.666666627         0.333333313         0.500000000
> O     0.333333343         0.666666687         0.382600009
> O     0.666666627         0.333333313         0.882600009
> 
> K_POINTS {crystal}
> 216
>   (The 216 k points with weights (from 6*6*6 k-mesh))
> output:
> ......
> 
> !    total energy              =    -269.06624688 Ry
>      Harris-Foulkes estimate   =    -277.03747208 Ry
>      estimated scf accuracy    <          3.7E-09 Ry
> 
>      convergence has been achieved in   1 iterations
> 
> !    total energy              =    -269.06624688 Ry
>      Harris-Foulkes estimate   =    -269.06624688 Ry
>      est. exchange err (dexx)  =       0.00000000 Ry
>      - averaged Fock potential =      15.94246020 Ry
>      + Fock energy             =      -7.97123500 Ry
> 
>      EXX self-consistency reached
> 
>      Writing output data file ZnO.save
> 
>      init_run     :      1.05s CPU      1.15s WALL (       1 calls)
>      electrons    : 150333.27s CPU 152710.02s WALL (       5 calls)
> 
>      Called by init_run:
>      wfcinit      :      1.01s CPU      1.11s WALL (       1 calls)
>      wfcinit:atom :      0.00s CPU      0.00s WALL (     108 calls)
>      wfcinit:wfcr :      1.00s CPU      1.03s WALL (     108 calls)
>      potinit      :      0.01s CPU      0.02s WALL (       1 calls)
> 
>      Called by electrons:
>      c_bands      : 150323.40s CPU 152695.15s WALL (      25 calls)
>      sum_band     :      7.77s CPU      8.01s WALL (      25 calls)
>      v_of_rho     :      0.12s CPU      0.13s WALL (      27 calls)
>      v_h          :      0.00s CPU      0.00s WALL (      27 calls)
>      v_xc         :      0.12s CPU      0.12s WALL (      27 calls)
>      mix_rho      :      0.01s CPU      0.01s WALL (      25 calls)
> 
>      Called by c_bands:
>      init_us_2    :      0.21s CPU      0.24s WALL (    6480 calls)
>      cegterg      : 149815.07s CPU 152046.20s WALL (    2700 calls)
> 
>      Called by sum_band:
> 
>      Called by *egterg:
>      h_psi        : 149780.99s CPU 152011.56s WALL (    9389 calls)
>      g_psi        :      0.08s CPU      0.13s WALL (    6581 calls)
>      cdiaghg      :     29.34s CPU     29.97s WALL (    8849 calls)
>      cegterg:over :      1.80s CPU      1.79s WALL (    6581 calls)
>      cegterg:upda :      1.33s CPU      1.31s WALL (    6581 calls)
>      cegterg:last :      0.86s CPU      0.84s WALL (    2808 calls)
>      cdiaghg:chol :      1.34s CPU      1.48s WALL (    8849 calls)
>      cdiaghg:inve :      0.96s CPU      0.98s WALL (    8849 calls)
>      cdiaghg:para :      1.74s CPU      1.89s WALL (   17698 calls)
> 
>      Called by h_psi:
>      h_psi:pot    :     39.93s CPU     40.82s WALL (    9389 calls)
>      h_psi:calbec :      1.34s CPU      1.29s WALL (    9389 calls)
>      vloc_psi     :     38.33s CPU     39.21s WALL (    9389 calls)
>      add_vuspsi   :      0.23s CPU      0.28s WALL (    9389 calls)
> 
>      General routines
>      calbec       :     30.41s CPU     30.38s WALL (   10361 calls)
>      fft          :      0.08s CPU      0.09s WALL (     289 calls)
>      fftw         :     44.34s CPU     44.67s WALL (  579174 calls)
>      fftc         : 136683.94s CPU 138542.75s WALL (******** calls)
>      fftcw        :     26.63s CPU     26.25s WALL (  339050 calls)
> 
>      Parallel routines
>      fft_scatter  :  82451.93s CPU  77795.40s WALL (******** calls)
> 
>      EXX routines
>      exx_grid     :      0.10s CPU      0.10s WALL (       1 calls)
>      exxinit      :     38.19s CPU    176.06s WALL (       5 calls)
>      vexx         : 149740.98s CPU 151970.61s WALL (    5822 calls)
>      exxenergy    :   8652.21s CPU   8774.70s WALL (       9 calls)
> 
>      PWSCF        :     1d   20h10m CPU        1d   20h56m WALL
> 
> 
>    This run was terminated on:   9:57:17  10Jul2017
> 
> =------------------------------------------------------------------------------=
>    JOB DONE.
> =------------------------------------------------------------------------------=
> 
> Tan, Hengxin
> Department of physics, THU.
> Beijing 100084, China
> Office: B403,New Science Building
> E-mail:tanhx90 at gmail.com
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