Re: [Pw_forum] dielectric constant

[William Parker]

Hi Sam,

If I'm reading PHonon/PH/dielec.f90 correctly, the 4*pi is there (see lines 50 
and 61 in v5.2.0).

--William

*
  William D. Parker  phone: +1 (630) 252-3388
  Argonne Scholar
  Argonne Leadership Computing Facility
  Building 240, Office 1-D.16
  Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439
  U.S.A.
*



On Jul 9, 2015, at 3:09 PM, "Azadi, Sam" 
 wrote:

> Hi experts, 
> 
> Wondering whether “4*pi” term is included in dielectric constant results 
> given by epsil=.true. in phonon calculations. 
> 
> Yours, 
> Sam
> 
> 
> 
> S. Azadi
> Institute of Physical Chemistry and 
> Center of Computational Science 
> Johannes Gutenberg University Mainz
> Staudinger Weg 9
> D-55128 Mainz, Germnay
> 
> 
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Re: [Pw_forum] Dielectric constant

[Giuseppe Mattioli]

Dear Sohail Ahmad
The error message is quite clear: epsilon.x works only with
norm-conserving pseudopotentials (NCPP), while you are using
Vanderbilt's ultrasoft pseudopotentials (USPP).
HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting Sohail Ahmad :

> Dear QE users,
>
> I wish to calculate dielectric constants and some other related properties.
> I am getting following errors. My input file (scf and eps) are attached.
> I am using QE-5.0.1
> 
>  Fermi energy [eV] is: 12.49326
>  The system is a metal...
>
>  Performing eps calculation...
>
>   
> %%
>  Error in routine grid_build (1):
>  USPP are not implemented
>   
> %%
>
> &inputpp
>  prefix = 'ScN',
>  outdir = './OUT',
>  calculation = 'eps',
> /
> &ENERGY_GRID
>  smeartype = 'gaussian',
>  intersmear = 0.1,
>  wmin = 0.00
>  wmax = 10.00
>  nw = 5000
> /
> 
> &control
>   calculation = 'scf',
>   restart_mode = 'from_scratch',
>   prefix = 'ScN',
>   pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo',
>   outdir = './OUT',
>  /
>  &system
>   ibrav = 2, a = 4.501,
>   nat = 2, ntyp = 2,
>   ecutwfc = 250,
>   ecutrho = 1000,
>   nbnd = 20,
>   occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
>   nspin = 2,
>   starting_magnetization(1) = 0.1d0,
>  /
>  &electrons
>   mixing_beta = 0.3,
>   conv_thr = 1.0d-9,
>  /
> ATOMIC_SPECIES
> Sc  44.956  Sc.pw91-nsp-van.UPF
> N   14.007  N.pw91-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
> Sc  0.00  0.00  0.00
> N   2.250500  2.250500  2.250500
> K_POINTS AUTOMATIC
> 12 12 12 1 1 1
>
> -
> SOHAIL AHMAD
> KING KHALID UNIVERSITY
> SAUDI ARABIA
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Re: [Pw_forum] Dielectric Constant Using Phonon

[Marton]

Hi Kanak,

Does your system contain three layers of MoS2 and some vacuum along z? If
yes, then the high frequency dielectric constant will approach 1 as you
increase the size of the vacuum or in other words the interlayer separation.

There is a nice discussion why this should happen for example in

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.245309

In particular, check Fig.7. and the related section.

Sincerely,
Marton Voros

--
Aneesur Rahman Fellow
Materials Science Division
Argonne National Laboratory

On Tue, Feb 2, 2016 at 3:45 AM, Kanak Datta  wrote:

> Dear researchers
>
> I have been trying to calculate the dielectric constant of multilayer TMDC
> materials. I have used the ph.x package of quantum espresso for this. From
> simulation I have got the following values:
>
>   Dielectric constant in cartesian axis
>
>   (   6.990898310   0.0   0.0 )
>   (   0.0   6.990898310   0.0 )
>   (   0.0   0.0   1.52669 )
>
> The values were obtained for Mos2 trilayer. I did the scf calculation
> before using the phonon package. The following code was used for phonon:
>
> &inputph
>   tr2_ph=1.0d-14,
>   prefix='MoS2AAA187',
>   epsil=.true.
>   outdir='D:\Quantum ESPRESSO 64-bit 5.1.2-mpich2\MoS2AAA187\outdir',
>   !outdir='./'
>   fildyn='MoS2AAA187.dynG',
>
>  /
>  0.0 0.0 0.0
>
> For scf calculation I used pbe-hgh pseudopotentials.
> The question is, why the z axis value of dielectric constant is so low?
> Values found in the literature is typically close. Is there something that
> must be added in phonon package?
>
> Thanks in advance.
>
> Sincerely yours
> Kanak
> EEE, BUET
>
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Re: [Pw_forum] Dielectric constant calculations for InAs

[Andrea Dal Corso]

The gap of InAs is not correct with PBE. Your system is probably
metallic. Please check the gap before computing the dielectric constant.

HTH,

Andrea 

On Tue, 2015-09-08 at 17:48 +0800, Zhiping Xu wrote:
> Dear all:
> 
> I am using pw.x and ph.x to calculate the dielectric constant of InAs, and 
> here are some problems with the calculations.
> 
> (1) After structural relaxation using vc-relax, the stress is now zero 
> (confirmed using scf calculations for the final structure). 
> 
>  convergence has been achieved in  10 iterations
> 
>  Forces acting on atoms (Ry/au):
> 
>  atom1 type  1   force = 0.0.0.
>  atom2 type  2   force = 0.0.0.
> 
>  Total force = 0.00 Total SCF correction = 0.00
> 
> 
>  entering subroutine stress ...
> 
>   total   stress  (Ry/bohr**3)   (kbar) P=0.00
>0.0001  -0.  -0.  0.00 -0.00 -0.00
>   -0.   0.0001   0. -0.00  0.00  0.00
>   -0.   0.   0.0001 -0.00  0.00  0.00
> 
> 
> However, the following phonon calculation predicts not only negative phonon 
> frequency at q = 0, but also very strange dielectric constant.
> 
>   Dielectric constant in cartesian axis 
> 
>   (-230.720680077  -0.0   0.0 )
>   (  -0.0-230.720680077   0.0 )
>   (   0.0   0.0-230.720680077 )
> 
>   Effective charges (d Force / dE) in cartesian axis
> 
>atom  1   In 
>   Ex  (9.550760.00.0 )
>   Ey  (0.09.550760.0 )
>   Ez  (0.00.09.55076 )
>atom  2   As 
>   Ex  (   -9.438860.00.0 )
>   Ey  (   -0.0   -9.43886   -0.0 )
>   Ez  (0.00.0   -9.43886 )
> 
>  Diagonalizing the dynamical matrix
> 
>  q = (0.0   0.0   0.0 ) 
> 
>  **
>  freq (1) =  -6.064621 [THz] =-202.293974 [cm-1]
>  freq (2) =  -6.064621 [THz] =-202.293974 [cm-1]
>  freq (3) =  -6.064621 [THz] =-202.293974 [cm-1]
>  freq (4) =   0.164141 [THz] =   5.475159 [cm-1]
>  freq (5) =   0.164141 [THz] =   5.475159 [cm-1]
>  freq (6) =   0.164141 [THz] =   5.475159 [cm-1]
>  **
> 
> The input files are attached below for your reference. 
> 
> (2) One more question, the vc-relax calculation converges at zero stress, 
> which was calculated using the cut-off set for initial cell parameters, so 
> one has to redo the calculations using the new cell parameters following the 
> suggestion at http://www.quantum-espresso.org/faq/self-consistency/#6.11 
> . Is there any 
> better (more automatic) way to obtain a final relaxed cell/atom structures?
> 
> Could any one help me on these two questions?
> 
> Thank you,
> 
> Zhiping
> 
> input files:
> 
> —scf.in—
> &control
>   calculation = 'scf',
>   restart_mode= 'from_scratch',
>   pseudo_dir  = '/home/xuzp/bin/lib/upf_files',
>   outdir  = '.',
>   prefix  = 'InAs',
>   tstress = .true.
>   tprnfor = .true.
>   wf_collect  = .true.
> /
> &system
>   ibrav   = 2, 
>   celldm(1)   = 11.69675,
>   nat = 2, 
>   ntyp= 2,
>   ecutwfc = 90,   
> /
> &electrons
>   diagonalization = 'cg'
>   conv_thr=  1.0d-10
> /
> 
> ATOMIC_SPECIES
>  In  111.818  In.pbe-dn-rrkjus_psl.0.2.2.UPF
>  As   74.920  As.pbe-n-rrkjus_psl.0.2.UPF
> 
> ATOMIC_POSITIONS crystal
>  In 0.00 0.00 0.00
>  As 0.25 0.25 0.25
> 
> K_POINTS automatic 
>  9 9 9 0 0 0 
> 
> —ph.in—
> phonons of InAs
> &inputph
>   tr2_ph   = 1.0d-16,
>   niter_ph = 100,
>   prefix   = 'InAs',
>   epsil= .true. 
>   amass(1) = 111.818,
>   amass(2) = 74.920,
>   outdir   = '.',
>   fildyn   = 'InAs.matdyn',
> /
> 0.0 0.0 0.0
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SISSA, Via Bonomea 265  Fax. 0039-040-3787249
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Re: [Pw_forum] dielectric constant dependence on frequency

[Andrey Chibisov]

Dear Colleagues.
I want to calculate the dielectric constant dependence on the frequency using a 
Phonon code.
However, in the examples there is only an example for calculating the dynamic 
polarizability of methane molecules 
as a function of frequency. Can I make a calculation for the dielectric 
constant? 
By default, I get a constant value that is more like a high-frequency value, 
rather than a low-frequency one.

20.06.2017, 02:53, "Andrey Chibisov" :
> I study the Phonon code. Can I get the dielectric constant dependence on 
> frequency?
>
> --
> Best regards,
> Andrey Chibisov. Ph.D.
> Numerical method of mathematical physics Laboratory,
> Computational Center, Russian Academy of Sciences.
> Khabarovsk, Russia
> Web page: https://www.researchgate.net/profile/A_Chibisov
> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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Re: [Pw_forum] Dielectric constant of Monolyer MoS2 in .ph

[Bahadır salmankurt]

Dear Kanak Datta

if the system is considered metalic, it gives a error like  "no elec. field
with metals". Please do calculation in non-metalic condition.

regards

2015-08-08 23:48 GMT+03:00 Kanak Datta :

> Dear researchers
>
> Is it possible to calculate static dielectric constant of mono/bi layer
> MoS2 using .ph package in quantum espresso? I have performed self
> consistent formulation already and have been using the following code for
> .ph package found in a tutorial:
> &inputph
>   tr2_ph=1.0d-14,
>   prefix='MoS210',
>   epsil=.true.
>   outdir='D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-
> mpich2\MoS210\outdir',
>   !outdir='./'
>   fildyn='MoS210.dynG',
>  /
>  0.0 0.0 0.0
>
> The code however would terminate saying " no elec. field with
> metals".can anyone please help me with this?
>
> Thanks in advance.
> Sincerely yours
> Kanak Datta
> Dept. of EEE, BUET
>
>
>
>
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Re: [Pw_forum] Dielectric constant of Monolyer MoS2 in .ph

[dario rocca]

Dear Kanak
You probably used a smearing for metals in your ground state calculation.
You should set up occupations='fixed'
Best,
Dario Rocca

On Sat, Aug 8, 2015 at 11:06 PM, Bahadır salmankurt 
wrote:

> Dear Kanak Datta
>
> if the system is considered metalic, it gives a error like  "no elec.
> field with metals". Please do calculation in non-metalic condition.
>
> regards
>
> 2015-08-08 23:48 GMT+03:00 Kanak Datta :
>
>> Dear researchers
>>
>> Is it possible to calculate static dielectric constant of mono/bi layer
>> MoS2 using .ph package in quantum espresso? I have performed self
>> consistent formulation already and have been using the following code for
>> .ph package found in a tutorial:
>> &inputph
>>   tr2_ph=1.0d-14,
>>   prefix='MoS210',
>>   epsil=.true.
>>   outdir='D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-
>> mpich2\MoS210\outdir',
>>   !outdir='./'
>>   fildyn='MoS210.dynG',
>>  /
>>  0.0 0.0 0.0
>>
>> The code however would terminate saying " no elec. field with
>> metals".can anyone please help me with this?
>>
>> Thanks in advance.
>> Sincerely yours
>> Kanak Datta
>> Dept. of EEE, BUET
>>
>>
>>
>>
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>
>
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Re: [Pw_forum] Dielectric constant at RPA level with PHONON

[stefano de gironcoli]

because somewhere in phq_readin
trans = trans .OR. ldisp
lrpa is only valid for the calculation of the macroscopic dielectric 
constant, not for the vibrational parts.

stefano

On 30/06/2017 01:06, Vahid Askarpour wrote:
> Dear QE Users,
>
> After a self consistent calculation, I used the following input to the ph.x 
> code (qe-6.1) to calculate the dielectric constant at the RPA level using the 
> lrpa tag.
>
> SnSe
> &inputph
>tr2_ph   =  1.0d-16
>prefix   = 'SnSe'
>amass(1) = 118.71
>amass(2) = 78.96
>ldisp = .true.
>epsil=.true.
>trans = .false.
>lrpa = .true.
>qplot = .true.
>outdir   = './'
>alpha_mix(1)=0.3
>fildyn   = 'SnSe.dyn'
>fildvscf = 'dvscf'
>   /
>   48
> 0.000   0.000   0.000   0.0138889
> 0.000   0.000   0.167   0.028
> 0.000   0.000   0.333   0.028
> 0.000   0.000  -0.500   0.0138889
> 0.000   0.167   0.000   0.028
> 0.000   0.167   0.167   0.056
> 0.000   0.167   0.333   0.056
> 0.000   0.167  -0.500   0.028
> 0.000   0.333   0.000   0.028
> 0.000   0.333   0.167   0.056
> 0.000   0.333   0.333   0.056
> 0.000   0.333  -0.500   0.028
> 0.000  -0.500   0.000   0.0138889
> 0.000  -0.500   0.167   0.028
> 0.000  -0.500   0.333   0.028
> 0.000  -0.500  -0.500   0.0138889
> 0.250   0.000   0.000   0.028
> 0.250   0.000   0.167   0.056
> 0.250   0.000   0.333   0.056
> 0.250   0.000  -0.500   0.028
> 0.250   0.167   0.000   0.056
> 0.250   0.167   0.167   0.111
> 0.250   0.167   0.333   0.111
> 0.250   0.167  -0.500   0.056
> 0.250   0.333   0.000   0.056
> 0.250   0.333   0.167   0.111
> 0.250   0.333   0.333   0.111
> 0.250   0.333  -0.500   0.056
> 0.250  -0.500   0.000   0.028
> 0.250  -0.500   0.167   0.056
> 0.250  -0.500   0.333   0.056
> 0.250  -0.500  -0.500   0.028
>-0.500   0.000   0.000   0.0138889
>-0.500   0.000   0.167   0.028
>-0.500   0.000   0.333   0.028
>-0.500   0.000  -0.500   0.0138889
>-0.500   0.167   0.000   0.028
>-0.500   0.167   0.167   0.056
>-0.500   0.167   0.333   0.056
>-0.500   0.167  -0.500   0.028
>-0.500   0.333   0.000   0.028
>-0.500   0.333   0.167   0.056
>-0.500   0.333   0.333   0.056
>-0.500   0.333  -0.500   0.028
>-0.500  -0.500   0.000   0.0138889
>-0.500  -0.500   0.167   0.028
>-0.500  -0.500   0.333   0.028
>-0.500  -0.500  -0.500   0.0138889
>
> I get the following error:
>
>   
> %
>
>   task # 6  from phq_readin : error # 1
>   only dielectric constant with lrpa or lnoloc
>   
> %
>
> I checked the phq_redin.f90 code and the error arises from the following line:
>
>IF (trans.AND.(lrpa.OR.lnoloc)) CALL errore('phq_readin', &
>  'only dielectric constant with lrpa or lnoloc',1)
>
> Since I have set trans=.false., why am I getting this error? There must be 
> something wrong with the input but no such error was reported to the Forum.
>
> Any suggestions would be appreciated.
>
> Thank you,
>
> Vahid
>
> Vahid Askarpour
> Department of Physics and Atmospheric Science
> Dalhousie University,
> Halifax, NS, Canada
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Re: [Pw_forum] Dielectric constant at RPA level with PHONON

[Vahid Askarpour]

Hi Stefano,

Thank you for taking the time to answer my question. Would you happen to have 
an input file that works with lrpa=.true. for the calculation of the 
macroscopic dielectric constant?

Best,

Vahid


On Jun 30, 2017, at 1:54 AM, stefano de gironcoli 
mailto:degir...@sissa.it>> wrote:

because somewhere in phq_readin
   trans = trans .OR. ldisp
lrpa is only valid for the calculation of the macroscopic dielectric
constant, not for the vibrational parts.

stefano

On 30/06/2017 01:06, Vahid Askarpour wrote:
Dear QE Users,

After a self consistent calculation, I used the following input to the ph.x 
code (qe-6.1) to calculate the dielectric constant at the RPA level using the 
lrpa tag.

SnSe
&inputph
  tr2_ph   =  1.0d-16
  prefix   = 'SnSe'
  amass(1) = 118.71
  amass(2) = 78.96
  ldisp = .true.
  epsil=.true.
  trans = .false.
  lrpa = .true.
  qplot = .true.
  outdir   = './'
  alpha_mix(1)=0.3
  fildyn   = 'SnSe.dyn'
  fildvscf = 'dvscf'
 /
 48
   0.000   0.000   0.000   0.0138889
   0.000   0.000   0.167   0.028
   0.000   0.000   0.333   0.028
   0.000   0.000  -0.500   0.0138889
   0.000   0.167   0.000   0.028
   0.000   0.167   0.167   0.056
   0.000   0.167   0.333   0.056
   0.000   0.167  -0.500   0.028
   0.000   0.333   0.000   0.028
   0.000   0.333   0.167   0.056
   0.000   0.333   0.333   0.056
   0.000   0.333  -0.500   0.028
   0.000  -0.500   0.000   0.0138889
   0.000  -0.500   0.167   0.028
   0.000  -0.500   0.333   0.028
   0.000  -0.500  -0.500   0.0138889
   0.250   0.000   0.000   0.028
   0.250   0.000   0.167   0.056
   0.250   0.000   0.333   0.056
   0.250   0.000  -0.500   0.028
   0.250   0.167   0.000   0.056
   0.250   0.167   0.167   0.111
   0.250   0.167   0.333   0.111
   0.250   0.167  -0.500   0.056
   0.250   0.333   0.000   0.056
   0.250   0.333   0.167   0.111
   0.250   0.333   0.333   0.111
   0.250   0.333  -0.500   0.056
   0.250  -0.500   0.000   0.028
   0.250  -0.500   0.167   0.056
   0.250  -0.500   0.333   0.056
   0.250  -0.500  -0.500   0.028
  -0.500   0.000   0.000   0.0138889
  -0.500   0.000   0.167   0.028
  -0.500   0.000   0.333   0.028
  -0.500   0.000  -0.500   0.0138889
  -0.500   0.167   0.000   0.028
  -0.500   0.167   0.167   0.056
  -0.500   0.167   0.333   0.056
  -0.500   0.167  -0.500   0.028
  -0.500   0.333   0.000   0.028
  -0.500   0.333   0.167   0.056
  -0.500   0.333   0.333   0.056
  -0.500   0.333  -0.500   0.028
  -0.500  -0.500   0.000   0.0138889
  -0.500  -0.500   0.167   0.028
  -0.500  -0.500   0.333   0.028
  -0.500  -0.500  -0.500   0.0138889

I get the following error:

 %

 task # 6  from phq_readin : error # 1
 only dielectric constant with lrpa or lnoloc
 %

I checked the phq_redin.f90 code and the error arises from the following line:

  IF (trans.AND.(lrpa.OR.lnoloc)) CALL errore('phq_readin', &
'only dielectric constant with lrpa or lnoloc',1)

Since I have set trans=.false., why am I getting this error? There must be 
something wrong with the input but no such error was reported to the Forum.

Any suggestions would be appreciated.

Thank you,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada
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