[Pw_forum] problems in gww calculation

[jiayu dai]

Dear QE users and developers,


Thanks for your attention. As i was doing GW tests for Bi2Te3 using GWW package (5.3.0 VERSION), there were some problems shown: 


Firstly, i found that GW is only applicable for insulator or semiconductor, is it right?


Secondly, when i did pw4gww calculations, it always stopped without any error information. The final information in the output file of pw4gww.x is that:

 Calculate FK matrix

     f_conduction :    203.43s CPU    253.90s WALL (       1 calls)

 NUMW_PROD_ALL         100

 ATT1       18099

 ATT2       18099

 ATT3       18099

 ATT4       18099

 ATT5       18099





Could somebody tell me how it happen? I guess it should be the problem of calculating polarization, but i can get the key point in the code.


All my input files are following:

&control

    title=' cell '

    calculation='scf'

    restart_mode='from_scratch'

    prefix = 'Bi2Te3' ,

    pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,

    outdir='./tmp'

 /

 &system

    ibrav=14,

    celldm(1)=8.399909958, celldm(2)=1.0,  celldm(3)=6.98136981

    celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,

    nat=15,

    ntyp=2,

    ecutwfc=80.0,

    nbnd = 84

 /

 &electrons

  diagonalization='david'

  conv_thr =  1.0d-8

  mixing_beta = 0.3

  startingwfc='random'

 /

ATOMIC_SPECIES

 Bi  208.98   Bi.pz-hgh.UPF

 Te  127.60   Te.pz-hgh.UPF

ATOMIC_POSITIONS {crystal}

Bi       0.333333333   0.666666667   0.064590769

Bi       0.000000000   0.000000000   0.397923586

Bi       0.666666667   0.333333333   0.731257731

Bi       0.333333333   0.666666667   0.268742269

Bi       0.000000000   0.000000000   0.602076414

Bi       0.666666667   0.333333333   0.935409230

Te       0.000000000   0.000000000   0.000000000

Te       0.666666667   0.333333333   0.333333083

Te       0.333333333   0.666666667   0.666666917

Te       0.000000000   0.000000000   0.214520104

Te       0.666666667   0.333333333   0.547854356

Te       0.333333333   0.666666667   0.881187085

Te       0.666666667   0.333333333   0.118812915

Te       0.333333333   0.666666667   0.452145644

Te       0.000000000   0.000000000   0.785479896

K_POINTS {automatic}

8 8 2 1 1 1




calculation of head

 &inputph

  trans=.false.

  l_head=.true.

  tr2_ph=1.d-4,

  prefix='Bi2Te3',

  omega_gauss=20.0

  n_gauss=97

  grid_type=5

  second_grid_i=1

  second_grid_n=20

  niter_ph=1

  nsteps_lanczos=30

  outdir='./tmp'

 /

0.0 0.0 0.0







&control

    title=' cell '

    calculation='nscf'

    restart_mode='from_scratch'

    prefix = 'Bi2Te3' ,

    pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,

    outdir='./tmp'

 /

 &system

    ibrav=14,

    celldm(1)=8.399909958, celldm(2)=1.0,  celldm(3)=6.98136981

    celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,

    nat=15,

    ntyp=2,

    ecutwfc=80.0,

    nbnd=84

 /

 &electrons

  diagonalization='david'

  conv_thr =  1.0d-8

  mixing_beta = 0.3

  startingwfc='random'

 /

ATOMIC_SPECIES

 Bi  208.98   Bi.pz-hgh.UPF

 Te  127.60   Te.pz-hgh.UPF

ATOMIC_POSITIONS {crystal}

Bi       0.333333333   0.666666667   0.064590769

Bi       0.000000000   0.000000000   0.397923586

Bi       0.666666667   0.333333333   0.731257731

Bi       0.333333333   0.666666667   0.268742269

Bi       0.000000000   0.000000000   0.602076414

Bi       0.666666667   0.333333333   0.935409230

Te       0.000000000   0.000000000   0.000000000

Te       0.666666667   0.333333333   0.333333083

Te       0.333333333   0.666666667   0.666666917

Te       0.000000000   0.000000000   0.214520104

Te       0.666666667   0.333333333   0.547854356

Te       0.333333333   0.666666667   0.881187085

Te       0.666666667   0.333333333   0.118812915

Te       0.333333333   0.666666667   0.452145644

Te       0.000000000   0.000000000   0.785479896







&inputpw4gww

    prefix='Bi2Te3'

    num_nbndv(1)=42

    num_nbnds=84

    l_truncated_coulomb=.false.

    numw_prod=100

    pmat_cutoff=4d0

    s_self_lanczos=1d-13

    nsteps_lanczos_self=200

    outdir='./tmp'

\










&inputgww

ggwin%prefix='Bi2Te3'

ggwin%n=97,

ggwin%n_fit=120,

ggwin%max_i=84,

ggwin%i_min=1

ggwin%i_max=84

ggwin%l_truncated_coulomb=.false.

ggwin%grid_time=3

ggwin%grid_freq=5

ggwin%second_grid_i=1

ggwin%second_grid_n=20

ggwin%omega=20

ggwin%omega_fit=20

ggwin%n_grid_fit=240

ggwin%tau=9.8

ggwin%n_set_pola=16

/







Best wishes and thanks again.




Jiayu







--


----------------------------------------------------------

Jiayu Dai

Department of Physics,

National University of Defense Technology

Changsha, 410073, P. R. China

-----------------------------------------------------------

ampg.nudt.edu.cn

https://www.researchgate.net/profile/Jiayu_Dai

http://scholar.google.com.au/citations?user=aO8hwlgAAAAJ&hl=en





 
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