[Pw_forum] question about input files in pseudopotential library
In data 17 novembre 2011 alle ore 22:21:01, Jia Chen ha scritto: > As far as I know, tm=.true. means the pseudopotential is in > *Troullier-Martins form. > But I guess the intention of this input file is to make USPP in RRKJ > form, and I havn't seen many USPP in **Troullier-Martins form. I wonder > it is my misunderstanding or a small mistake in the input file. Thank > you very much.* Ultra-soft pesudopotentials are build on top of a very hard norm-conserving pseupotential; this is not the original formulation by Vanderbilt, but as far as I know, widely used and accepted nowadays. In this specific case, the norm-conserving pseudo uses the Troullier-Martins formulation. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] question about input files in pseudopotential library
On Nov 17, 2011, at 22:21 , Jia Chen wrote: > tm=.true. > [...] As far as I know, tm=.true. means the pseudopotential > is in Troullier-Martins form. no, it means that the Troullier-Martins pseudization is used (instead of the Rabe-Rappe-Kaxiras-Joannopoulos pseudization) but not that the pseudopotential is generatedin the semi-local form (pseudotype=1) P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure
Yes, that is my mistake. The denominator should be (|a| |b|). Furthermore, I just wanted to say A as the angle between vector a and b~~~ Definitely, in rhombohedral structure, alpha = beta = gamma~ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-17 18:15:17,"Gabriele Sclauzero" wrote: Dear all, I think that (using GAO Zhe's notation) both b (*) c / (|b| |c|) and a (*) b / (|a| |b|) should give the same result, because in the rhombohedral lattice the three basis vectors form equal angles with each other. Obviously, a (*) b / (|a (*) b|) is not correct because it would always give 1 or -1 (and I believe it was just a typo). HTH GS On 11/17/2011 06:49 AM, Huiqun Zhou wrote: I'm afraid the formula for calculating cosA should be cosA = b (*) c / (|b| | c|) dr. zhou huiqun @earth sciences, nanjing university, china - Original Message - From:GAO Zhe To:PWSCF Forum Sent: Wednesday, November 16, 2011 8:53 PM Subject: Re: [Pw_forum] calculation of lattice parameter and angle of rhombohedral structure the three basis vectors of rhombohedral are (after relaxation) : a = ( 0.636439417 -0.367448469 0.640642896 ) b = ( 0.0 0.734896938 0.640642896 ) c = ( -0.636439417 -0.367448469 0.640642896 ) then the lattice paremeter should be: A = sqrt (a1^2+a2^2+a3^2) * alat = 8.05092296 a.u. . The angle between two vectors can be calculated by: cosA = a (*) b / |a (*) b|, where a and b are basis vectors, (*) represents the dot product. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-16 20:14:38,"yedu kondalu" wrote: Dear users, I did the optimization for a compound using variable cell approximation using PWSCF, which belongs to the space group R3m(160) Rhombohedral representation. The primitive vectors in terms of lattice parameter a = 8.25791360 a.u. a(1) = ( 0.619505 -0.357671 0.698774 ) a(2) = ( 0.00 0.715343 0.698774 ) a(3) = ( -0.619505 -0.357671 0.698774 ) after completion of optimization step, the primitive vectors CELL_PARAMETERS (alat= 8.25791360) 0.636439417 -0.367448469 0.640642896 0.0 0.734896938 0.640642896 -0.636439417 -0.367448469 0.640642896 can u please explain me how can I calculate the lattice parameter a and the angle (alpha) ??? Thanks in advance Regards Yedukondalu -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/6df9938a/attachment.htm
[Pw_forum] Defining spin states in PWscf
Dear Andrea, Thanks for your reply. I am aware of the physics that you have pointed out. Nevertheless, what i desire to obtain the 'j' states which are defined clearly for example in the silicon system, after considering the spin-orbit coupling, the 1st and 2nd valence band are degenerate: prepared by taking the linear superposition of: j = 1/2, j = -1/2. Is there any command in QE, which i can use to obtain these exact states, rather than their superposition? Thanks Hariom Jani -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/9eeefb00/attachment.htm
[Pw_forum] k point value
Dear all I am using QE since last few yeras but still could not answer few questions a new student in my lab asked me. When we are doing band plot its a curve between k~E.? In the input file we give ka values as, ? ?? 0.0? 0.0? 0.0? ?? 0.0? 0.0? 0.1? ?? 0.0? 0.0? 0.2? ?? 0.0? 0.0? 0.3? ?? 0.0? 0.0? 0.4? then what how are we getting the k values to plot the band structure. The values in the data file looks different from these values. Another question is, which unit is followed in QE? a.u. (hbar = e^2 = m_e = 1, energy? in Hartree)? or Rydberg unit ( hbar=1, e^2=2, m_e=1/2, energy in rydberg). Sometimes the output energy is given in eV and sometimes in Rydberg. This is confusing that which unit is followed in QE. please suggest on these two points. Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/69984499/attachment.htm
[Pw_forum] question about input files in pseudopotential library
I see, really appreciate it. On Thu, Nov 17, 2011 at 5:05 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > In data 17 novembre 2011 alle ore 22:21:01, Jia Chen > ha scritto: > > As far as I know, tm=.true. means the pseudopotential is in > > *Troullier-Martins form. > > But I guess the intention of this input file is to make USPP in RRKJ > > form, and I havn't seen many USPP in **Troullier-Martins form. I wonder > > it is my misunderstanding or a small mistake in the input file. Thank > > you very much.* > > Ultra-soft pesudopotentials are build on top of a very hard > norm-conserving pseupotential; this is not the original formulation by > Vanderbilt, but as far as I know, widely used and accepted nowadays. > > In this specific case, the norm-conserving pseudo uses the > Troullier-Martins formulation. > > best regards > > > -- > Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/5bb3c88e/attachment.htm
[Pw_forum] n_diag
To Paolo, In the following paper: http://www.fisica.uniud.it/~giannozz/Papers/rimini08.pdf you write n^2_diag <= n_pw However, the example given in the user guide ( http://quantum-espresso.org/user_guide/node18.html) is ndiag = 144 and n_pw = 256 In this example ndiag^2 > n_pw Is the intent here simple ndiag <= n_pw where ndiag = n**2 Thanks, Vivek Ranjan Physics, NCSU -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/0341d06d/attachment.htm
[Pw_forum] question about input files in pseudopotential library
Thank you very much for your answer. For me, the file_pseudopw='Br.$fct-rrkjus.UPF' is still a little bit confusing, what do you think? On Thu, Nov 17, 2011 at 4:49 PM, Paolo Giannozzi wrote: > > On Nov 17, 2011, at 22:21 , Jia Chen wrote: > > tm=.true. > > [...] As far as I know, tm=.true. means the pseudopotential > > is in Troullier-Martins form. > > no, it means that the Troullier-Martins pseudization is used > (instead of the Rabe-Rappe-Kaxiras-Joannopoulos pseudization) > but not that the pseudopotential is generatedin the semi-local > form (pseudotype=1) > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/d6f7bf4f/attachment.htm
[Pw_forum] question about input files in pseudopotential library
Dear All, I was really happy to find the input file of pseudopotential we need in pseudopotential library. After looking into the file, there is one thing I don't quite understand. For example, the USPP of Bi in pslibrary.0.2.2/us_ps_collection.job ~~ title='Br', zed=35., rel=$nrel, config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0', iswitch=3, dft='$gfun' / pseudotype=3, file_pseudopw='Br.$fct-rrkjus.UPF', author='ADC', lloc=2, which_augfun='PSQ', rmatch_augfun=1.6, nlcc=.true., new_core_ps=.true., rcore=1.4, tm=.true. / 5 4S 1 0 2.00 0.00 1.70 1.90 0.0 ... As far as I know, tm=.true. means the pseudopotential is in *Troullier-Martins form. But I guess the intention of this input file is to make USPP in RRKJ form, and I havn't seen many USPP in **Troullier-Martins form. I wonder it is my misunderstanding or a small mistake in the input file. Thank you very much.* -- Jia Chen Graduate Student Dept of Chemistry Princeton University Princeton, NJ 08544 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/64d2121e/attachment-0001.htm
[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure
Actually it's cos(alpha) = *b* . *c* / ( |*b*||*c*| ) ?ric. On 11/17/2011 12:49 AM, Huiqun Zhou wrote: > I'm afraid the formula for calculating cosA should be > cosA = b (*) c / (|b| | c|) > dr. zhou huiqun > @earth sciences, nanjing university, china > > - Original Message - > *From:* GAO Zhe <mailto:flux_ray12 at 163.com> > *To:* PWSCF Forum <mailto:pw_forum at pwscf.org> > *Sent:* Wednesday, November 16, 2011 8:53 PM > *Subject:* Re: [Pw_forum] calculation of lattice parameter and > angle of rhombohedral structure > > the three basis vectors of rhombohedral are (after relaxation) : > a = ( 0.636439417 -0.367448469 0.640642896 ) > b = ( 0.0 0.734896938 0.640642896 ) > c = ( -0.636439417 -0.367448469 0.640642896 ) > then the lattice paremeter should be: A = sqrt (a1^2+a2^2+a3^2) * > alat = 8.05092296 a.u. . > The angle between two vectors can be calculated by: > cosA = a (*) b / |a (*) b|, > where a and b are basis vectors, (*) represents the dot product. > > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > At 2011-11-16 20:14:38,"yedu kondalu" wrote: > > Dear users, > > I did the optimization for a compound using variable cell > approximation using PWSCF, which belongs to the space group > R3m(160) Rhombohedral representation. The primitive vectors > in terms of lattice parameter a = 8.25791360 a.u. >a(1) = ( 0.619505 -0.357671 0.698774 ) >a(2) = ( 0.00 0.715343 0.698774 ) >a(3) = ( -0.619505 -0.357671 0.698774 ) > > after completion of optimization step, the primitive vectors > > CELL_PARAMETERS (alat= 8.25791360) >0.636439417 -0.367448469 0.640642896 >0.0 0.734896938 0.640642896 > -0.636439417 -0.367448469 0.640642896 > > can u please explain me > > how can I calculate the lattice parameter *a* and the *angle > (alpha)* ??? > > Thanks in advance > > Regards > Yedukondalu > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/24dadce8/attachment.htm
[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure
I'm afraid the formula for calculating cosA should be cosA = b (*) c / (|b| | c|) dr. zhou huiqun @earth sciences, nanjing university, china - Original Message - From: GAO Zhe To: PWSCF Forum Sent: Wednesday, November 16, 2011 8:53 PM Subject: Re: [Pw_forum] calculation of lattice parameter and angle of rhombohedral structure the three basis vectors of rhombohedral are (after relaxation) : a = ( 0.636439417 -0.367448469 0.640642896 ) b = ( 0.0 0.734896938 0.640642896 ) c = ( -0.636439417 -0.367448469 0.640642896 ) then the lattice paremeter should be: A = sqrt (a1^2+a2^2+a3^2) * alat = 8.05092296 a.u. . The angle between two vectors can be calculated by: cosA = a (*) b / |a (*) b|, where a and b are basis vectors, (*) represents the dot product. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-16 20:14:38,"yedu kondalu" wrote: Dear users, I did the optimization for a compound using variable cell approximation using PWSCF, which belongs to the space group R3m(160) Rhombohedral representation. The primitive vectors in terms of lattice parameter a = 8.25791360 a.u. a(1) = ( 0.619505 -0.357671 0.698774 ) a(2) = ( 0.00 0.715343 0.698774 ) a(3) = ( -0.619505 -0.357671 0.698774 ) after completion of optimization step, the primitive vectors CELL_PARAMETERS (alat= 8.25791360) 0.636439417 -0.367448469 0.640642896 0.0 0.734896938 0.640642896 -0.636439417 -0.367448469 0.640642896 can u please explain me how can I calculate the lattice parameter a and the angle (alpha) ??? Thanks in advance Regards Yedukondalu -- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/7d69cfca/attachment-0001.htm
[Pw_forum] calculation of lattice parameter and angle of rhombohedral structure
Dear all, I think that (using GAO Zhe's notation) both b (*) c / (|b| |c|) and a (*) b / (|a| |b|) should give the same result, because in the rhombohedral lattice the three basis vectors form equal angles with each other. Obviously, a (*) b / (|a (*) b|) is not correct because it would always give 1 or -1 (and I believe it was just a typo). HTH GS On 11/17/2011 06:49 AM, Huiqun Zhou wrote: > I'm afraid the formula for calculating cosA should be > cosA = b (*) c / (|b| | c|) > dr. zhou huiqun > @earth sciences, nanjing university, china > > - Original Message - > *From:* GAO Zhe <mailto:flux_ray12 at 163.com> > *To:* PWSCF Forum <mailto:pw_forum at pwscf.org> > *Sent:* Wednesday, November 16, 2011 8:53 PM > *Subject:* Re: [Pw_forum] calculation of lattice parameter and > angle of rhombohedral structure > > the three basis vectors of rhombohedral are (after relaxation) : > a = ( 0.636439417 -0.367448469 0.640642896 ) > b = ( 0.0 0.734896938 0.640642896 ) > c = ( -0.636439417 -0.367448469 0.640642896 ) > then the lattice paremeter should be: A = sqrt (a1^2+a2^2+a3^2) * > alat = 8.05092296 a.u. . > The angle between two vectors can be calculated by: > cosA = a (*) b / |a (*) b|, > where a and b are basis vectors, (*) represents the dot product. > > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > At 2011-11-16 20:14:38,"yedu kondalu" wrote: > > Dear users, > > I did the optimization for a compound using variable cell > approximation using PWSCF, which belongs to the space group > R3m(160) Rhombohedral representation. The primitive vectors in > terms of lattice parameter a = 8.25791360 a.u. > a(1) = ( 0.619505 -0.357671 0.698774 ) > a(2) = ( 0.00 0.715343 0.698774 ) > a(3) = ( -0.619505 -0.357671 0.698774 ) > > after completion of optimization step, the primitive vectors > > CELL_PARAMETERS (alat= 8.25791360) > 0.636439417 -0.367448469 0.640642896 > 0.0 0.734896938 0.640642896 > -0.636439417 -0.367448469 0.640642896 > > can u please explain me > > how can I calculate the lattice parameter *a* and the *angle > (alpha)* ??? > > Thanks in advance > > Regards > Yedukondalu > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/b8017e8f/attachment.htm
[Pw_forum] relax calculation for some atoms in the structure
Dear Tram: You can see the example03, it will help for you. Yun Song,Kang Department Physical Science and Technology of Inner Mongolia University. Date: Wed, 16 Nov 2011 15:07:54 -0700 From: tram...@u.boisestate.edu To: pw_forum at pwscf.org Subject: [Pw_forum] relax calculation for some atoms in the structure Dear QE users, I'd like to do a relax calculation for only certain atoms in my structrure while keeping some other ones fixed, but I have not been able to find out how to do so. Would you give me some suggestions? anything would be appreciated. Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111117/4bc23b40/attachment.htm
[Pw_forum] QHA frequency is higher than *.freq
Dear Paolo: Hi, if it is any question I cannot state clearly I am sorry for this. The main problem is the frequency of matdyn.x (asr=crystal)which the k-point is from tetra.x is very higher the matdyn.x(asr=simple) which the k-point is get it from xcrysden.And I calculate other structure is not met this problem.So it really bewilder me. Best Regards. Yun Song,Kang Department Physical Science and Technology of Inner Mongolia University. > From: giannozz at democritos.it > To: pw_forum at pwscf.org > Date: Wed, 16 Nov 2011 11:55:19 +0100 > Subject: Re: [Pw_forum] QHA frequency is higher than *.freq > > Repeating an ill-formulated question is unlikely to attract answers > > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2017/2334d382/attachment.htm
