[Pw_forum] phosphorene monolayer
Gautam Gaddemane
gautamg88 at gmail.com
Fri Oct 6 17:38:26 CEST 2017
Thank you Dario.
Sent from my iPhone
> On Oct 6, 2017, at 3:27 AM, dario rocca <roccad at gmail.com> wrote:
>
> Dear Gautam,
> it is not a problem to start from the experimental bulk structure since the monolayer structure is not that different.
> You should visualize your input file with Xcrysden. You would see that you don't have the correct geometry to start with.
> Best,
> Dario
>
>> On Thu, Oct 5, 2017 at 11:24 PM, Gautam Gaddemane <gautamg88 at gmail.com> wrote:
>> Thank you so much Vahid. I have a question though..how did you get the initial CELL_PARAMETERS ? I obtained the initial cell and atomic parameters from bulk.
>>
>> GAUTAM GADDEMANE
>> DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
>> UNIVERSITY OF TEXAS AT DALLAS
>>
>>> On Thu, Oct 5, 2017 at 4:19 PM, Vahid Askarpour <vh261281 at dal.ca> wrote:
>>> Hi Gautam,
>>>
>>> The following relaxation input worked for me:
>>>
>>> BP
>>> 2D
>>> &control
>>> calculation='vc-relax'
>>> restart_mode='from_scratch',
>>> prefix='BP'
>>> pseudo_dir='./'
>>> verbosity='high'
>>> tprnfor=.true.
>>> tstress=.true.
>>> etot_conv_thr=1.0e-06
>>> forc_conv_thr=1.0e-05
>>> /
>>> &system
>>> ibrav=0,
>>> nat= 4, ntyp= 1
>>> ecutwfc = 50, ecutrho=200,
>>> occupations = 'fixed' ,
>>> /
>>> &electrons
>>> diagonalization='cg'
>>> conv_thr = 1.0e-12
>>> mixing_beta = 0.7
>>> electron_maxstep = 500
>>> mixing_mode = 'plain'
>>> /
>>> &IONS
>>> ion_dynamics = 'bfgs'
>>> pot_extrapolation='atomic'
>>> wfc_extrapolation='atomic'
>>> /
>>> &CELL
>>> cell_dynamics = 'bfgs'
>>> wmass=0.002
>>> cell_factor=2.0
>>> cell_dofree='xyz'
>>> /
>>> ATOMIC_SPECIES
>>> P 30.97376 P.pbesol-n-kjpaw_psl.0.1.UPF
>>>
>>> K_POINTS {automatic}
>>> 14 12 1 0 0 0
>>>
>>> CELL_PARAMETERS (angstrom)
>>> 4.429539231 0.000000000 0.000000000
>>> 0.000000000 3.279402120 0.000000000
>>> 0.000000000 0.000000000 31.941846246
>>>
>>> ATOMIC_POSITIONS (crystal)
>>> P 0.001152971 0.000000000 0.015264978
>>> P 0.335395312 0.499999800 0.015264292
>>> P 0.501101273 0.499999800 0.081335135
>>> P 0.835350444 0.000000000 0.081335495
>>>
>>> Best,
>>>
>>> Vahid
>>>
>>> Vahid Askarpour
>>> Department of Physics and Atmospheric Science
>>> Dalhousie University,
>>> Halifax, NS, Canada
>>>
>>> > On Oct 5, 2017, at 4:45 PM, Gautam Gaddemane <gautamg88 at gmail.com> wrote:
>>> >
>>> > Dear All,
>>> >
>>> > I am trying to calculate the bands tructure for monolayer phosphorene and I am just a week old in using quantum espresso.
>>> > From the bulk unit cell I prepared an input file to relax the structure but I was not able to get a good lattice constant nor a good band gap. It would be very helpful if someone would guide me in this procedure.
>>> > I have attahced the file I used to relax in this email
>>> >
>>> >
>>> > &CONTROL
>>> > calculation='vc-relax',
>>> > outdir='./',
>>> > prefix='calc',
>>> > pseudo_dir='./',
>>> > verbosity='high',
>>> > /
>>> >
>>> > &SYSTEM
>>> > ibrav=0,
>>> > celldm(1)= 8.276999830d0
>>> > nat=4,
>>> > ntyp=1,
>>> > ecutwfc=60,
>>> > ecutrho=360,
>>> > input_dft='lda',
>>> > occupations='smearing',
>>> > smearing='mv',
>>> > degauss=0.005d0,
>>> > /
>>> >
>>> > &ELECTRONS
>>> > conv_thr=1d-06,
>>> > mixing_beta=0.7d0,
>>> > /
>>> > &IONS
>>> > ion_dynamics='bfgs'
>>> > /
>>> >
>>> > &CELL
>>> > cell_dynamics='bfgs'
>>> > cell_dofree='2Dshape'
>>> > /
>>> > ATOMIC_SPECIES
>>> > P 30.973800d0 P.pw-mt_fhi.UPF
>>> >
>>> > ATOMIC_POSITIONS {crystal}
>>> >
>>> > P 0.090000004 0.000000000 0.050195117
>>> > P 0.909999967 0.000000000 0.949804902
>>> > P 0.590000033 0.500000000 0.949804902
>>> > P 0.409999996 0.500000000 0.050195117
>>> >
>>> > K_POINTS {automatic}
>>> >
>>> > 12 12 1 0 0 0
>>> >
>>> > CELL_PARAMETERS {alat}
>>> >
>>> > 1.0000000000000000 0.0000000000000000 0.0000000000000000
>>> > 0.0000000000000000 0.7511415530000000 0.0000000000000000
>>> > 0.0000000000000000 0.0000000000000000 4.68036529200000000
>>> >
>>> >
>>> > thank you
>>> > Gautam
>>> >
>>> > GAUTAM GADDEMANE
>>> > DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
>>> > UNIVERSITY OF TEXAS AT DALLAS
>>> > _______________________________________________
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>>>
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>>
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