[Pw_forum] Antiferromagnetic configurations for A0.75B0.25C
Dear All, I am trying to construct an antiferromagnetic structure using a binary semiconductor with inclusion of a transition metal with this stoichiometry A0.75B0.25C. Where AC is the binary semiconductor and B is the transition metal as it was discussed in this article http://dx.doi.org/10.1016/j.matchemphys.2015.07.010. Here, a (1x1x1) eight atoms supercell was constructed which translate to 3 atoms of A and 1 atom of B with 4 atoms of C with the following positions; B 0.00 0.00 0.00 A 0.00 0.50 0.50 A 0.50 0.00 0.50 A 0.50 0.50 0.00 C 0.25 0.25 0.25 C -0.25 -0.25 0.25 C -0.25 0.25 -0.25 C 0.25 -0.25 -0.25 Now, the question is if B takes positive magnetization value, then which one of A and B will takes the negative magnetization value. I will appreciate an elaborate explanation on this. ThanksIbrahim | | | | | | | | | | | Study of the Zn0.75M0.25Te (M = Fe, Co, Ni) diluted mag...Highlights • Ab initio calculations has been performed for Zn0.75M0.25Te (M = Fe, Co, Ni) alloys. • Equilibrium lattice constants were calculated for all three allo... | | | | View on dx.doi.org | Preview by Yahoo | | | | | | | | | | | | | | | | Study of the Zn0.75M0.25Te (M = Fe, Co, Ni) diluted mag...Highlights • Ab initio calculations has been performed for Zn0.75M0.25Te (M = Fe, Co, Ni) alloys. • Equilibrium lattice constants were calculated for all three allo... | | | | View on www.sciencedirect.com | Preview by Yahoo | | | | | Permanent Address Adetunji Bamidele Ibrahim(PhD) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. Tel: +2348060270603 --- "Lord give me a place to stand, and i will move the earth" ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Fwd: Basic Relax Calculation issues
Hi,
You need to tell the code to print the force and the stress by setting
tstress=.true. tprnfor=.true. , under the control block.
Regards,
---
Present Address
Condensed Matter Sector,
International School for Advanced Studies(SISSA)
Via Bonomea, 265, 34136 Trieste,
Italy.
e-mail:badetunj at sissa.it
---
Permanent Address
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
Tel: +2348060270603
---
"Lord give me a place to stand, and i will move the earth"
On Friday, February 28, 2014 6:08 AM, Zarah Baiyee
wrote:
Hi All,?
I am a new user to Quantum Espresso, therefore this may be a bit trivial but I
any help would be very welcome.?
I am attempting a relax calculation using espresso version 5.0.2, for the
geometry optimisation of a perovskite structure. For the input below, the
calculation runs, however does not compute any forces and convergence without
geometry optimisation to the original structure, with 0 bfgs steps. I am able
to perform an expected relaxation if alter the initial atomic positions to
asymmetric: (i.e.) ?an oxygen molecule from: ?O (0.500 ?0.5 ?0.0) to O(0.499
0.5 0.0).?
Please may someone shed some light on to why this is the case, and if there is
anything wrong with my input. ?
Thanks
Zarah
Zbaiyee at gmail.com
? calculation ?= "relax",
? prefix ? ? ? = "CO",
? pseudo_dir ? = "/Users/zarahbaiyee/espresso-5.0.2/pseudo",
? outdir ? ? ? = "/Users/zarahbaiyee/tmp",
? forc_conv_thr = 1.0D-5
/
? ibrav ? ? = 0,
? nat ? ? ? = 5,
? ntyp ? ? ?= 3,
? ecutwfc ? = 60,
? ecutrho ? = 420,
/
? conv_thr ? ?= 1.D-7,
? mixing_beta = 0.7D0,
? electron_maxstep = 400
/
/
CELL_PARAMETERS bohr
?7.60 ?0.0 ?0.0
?0.0 ?7.60 ?0.0
?0.0 ?0.0 ?7.60
ATOMIC_SPECIES
?Ba ?137.32 Ba.pbe-mt_fhi.UPF
?Fe ?55.84 Fe.pbe-mt_fhi.UPF
?O ? 15.99 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS {crystal}
Ba ?0.000 ?0.0 ?0.0 ?0 0 0?
Fe ?0.500 ?0.5 ?0.5
O ? 0.000 ?0.5 ?0.5
O ? 0.500 ?0.0 ?0.5
O ? 0.500 ?0.5 ?0.0
K_POINTS {automatic}
9 9 9 0 0 0
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[Pw_forum] restarts
?Hi Vijaya, Check this;? http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1486014. --- Present Address Condensed Matter Sector, International School for Advanced Studies(SISSA) Via Bonomea, 265, 34136 Trieste, Italy. e-mail:badetunj at sissa.it --- Permanent Address Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. Tel: +2348060270603 --- "Give me a place to stand, and i will move the earth" From: vijaya subramanian To: "Pw_forum at pwscf.org" Sent: Wednesday, May 1, 2013 5:38 AM Subject: [Pw_forum] restarts Hi I recently saw a post about restarts. I am not sure where to find information about restarting a job that did not finish because of time constraints on the machine I am using-is there a way to do that for scf calculations? Thanks Vijaya ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/a7af38dc/attachment.html
[Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus
Dear Tram, ?To do elastic constant calculation, there two ways to it. In the first approach, you can do stress-strain calculation using the concept in the work of Richard Martin in this article OH Nielsen, RM Martin - Physical Review B, 1985 or energy-strain calculation using the approach in this article http://iopscience.iop.org/0953-8984/15/30/312;jsessionid=2D0C2CFEF512D7EA6CF9879C4A26EC42.c1. I hope this information will help you in your calculation. ? --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- From: Tram Bui To: PWSCF Forum Sent: Friday, January 18, 2013 11:09 PM Subject: Re: [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus Dear QE Users and Ali, ? ? ? ?Unfortunately, I found most of the link were broken and I couldn't find much information. Would you give me sue other source that can be use for calculation of elastic constants, shear and found modulus using QE code? and is it possible to obtain elastic constants at different Temp. in QE? Regards, Tram On Fri, Jan 18, 2013 at 2:35 PM, Tram Bui wrote: Dear Everyone, >? ? ?I have a follow up question from my last post that would it be possible >to do calculation using QE codes to obtain elastic constants at different >temperature? > > >Regards, >Tram ? ? ? > > > >On Fri, Jan 18, 2013 at 2:26 PM, Tram Bui wrote: > >Thank you very much, Ali >>Tram >> >> >> >>On Fri, Jan 18, 2013 at 2:20 PM, Ali KACHMAR >>wrote: >> >>Dear Tram, >>> >>>Please find below two posts are useful to what are you willing to do >>> >>>http://www.democritos.it/pipermail/pw_forum/2012-May/024015.html >>> >>>http://www.democritos.it/pipermail/pw_forum/2011-November/022483.html >>> >>> >>>Ali >>> >>> >>> >>> >>>Date: Fri, 18 Jan 2013 13:47:50 -0700 >>>From: trambui at u.boisestate.edu >>>To: pw_forum at pwscf.org >>>Subject: [Pw_forum] Question regarding calculation for elastic constants, >>>shear modulus and young modulus >>> >>> >>>Dear all QE Users, >>>? ? Would you give me some insight information on how to set up the input >>>files in order to calculate for the following material properties? elastic >>>constant, shear modulus (G) and young modulus (E). If there is an tutorial >>>on this, would you please direct me to it? >>> >>> >>>Best regards, >>>?Tram Bui >>> >>>M.S. Materials Science & Engineering >>>trambui at u.boisestate.edu >>> >>>___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >>>___ >>>Pw_forum mailing list >>>Pw_forum at pwscf.org >>>http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >>-- >> >>Tram Bui >> >>M.S. Materials Science & Engineering >>trambui at u.boisestate.edu >> > > > >-- >Tram Bui > >M.S. Materials Science & Engineering >trambui at u.boisestate.edu > -- Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130118/2531bd36/attachment.html
[Pw_forum] Bamidele Ibrahim Adetunji wants to share new pictures with you
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[Pw_forum] assignment of spin label to electronic band
Dear Pal, ?It is possible. What you need to do is to set the filag spin_component=1or 2. in the bands extraction. 1= up amd 2=down spin respectively. Hope this help. ? --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- From: koushik pal To: pw_forum at pwscf.org Sent: Friday, October 12, 2012 12:46 PM Subject: [Pw_forum] assignment of spin label to electronic band Dear PW users, ?Is it possible to assign spin label to the electronic bands? That means, can we tell which band is associated with up spin and which one due to down spin? If possible, can somebody please tell me how to do that? ?P.S.- I'm doing fully relativistic calculation with spin-orbit coupling. Thanks in advance, Koushik Pal MS student JNCASR, Bangalore, India -- Koushik Pal Materials Theory Group Int PhD student JNCASR CPMU ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121012/30c704f8/attachment.html
[Pw_forum] QE-5.0.1
Here it is http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse_package_id=18 but next time unvail your identity in this community. ? --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- From: Elie M To: "pw_forum at pwscf.org" Sent: Monday, September 24, 2012 6:14 PM Subject: [Pw_forum] QE-5.0.1 Dear All, Can anyone give me the link to where I can download the Quantum-espresso-5.0.01 version? I could not find it on the quantum espresso website ___ 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/20120924/0489df73/attachment.htm
[Pw_forum] (no subject)
Dear Taoufek,
Try and view your structure with xcrysden with this input file. you will notice
that the structure is not perfect enough. Thereafter, set your ibrav=1 and view
again. With this, you will noticed that the actual structure you are expected
to used is what you will see.
Hope this help.
?
---
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
---
From: Sakhrawi Taoufek
To: "Pw_forum at pwscf.org"
Sent: Thursday, September 20, 2012 4:49 PM
Subject: [Pw_forum] (no subject)
i'am trying to estimate celldm(1) for the compound FeRh, the problem is thatI
always find a value that doubles the expected value
# self-consistent calculation
cat > ferh_fm.scf.in << EOF
?
??? prefix='FeRh_fm',
???
pseudo_dir = '$pseudo_dir/',
??? outdir='$outdir/'
?/
?
??? ibrav= 3,
??? celldm(1) =$alat,
??? nat=? 2,
??? ntyp= 2,
??? ecutwfc = 30,
??? nbnd = 16,
??? occupations='smearing',
??? smearing='mv',
??? degauss=0.022,
? /
?
mixing_mode = 'plain' ,
mixing_beta = 0.4,
diagonalization = 'david' ,
conv_thr = 1.0e-7,
electron_maxstep=1000,
?/
ATOMIC_SPECIES
?Fe 55.85??? Fe.pz-nd-rrkjus.UPF
?Rh 102.91?? Rh.pz-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
?? Fe? 0.? 0.? 0.
?? Rh? 0.5000? 0.5000? 0.5000
K_POINTS
{automatic}
?? 12 12 12 1 1 1
EOF
$espresso_dir/bin/pw.x < ferh_fm.scf.in > ferh_fm.scf.out
grep -e 'lattice parameter' -e ! ferh_fm.scf.out | \
? awk '/lattice/{alat=$(NF-1)}/!/{print alat, $(NF-1)}' >>
ferh_fm.etot_vs_alat
Sakhraoui TaoufikUnit? de Recherche Physique des Solides
D?partement de Physique, Facult? des Science de
Monastir,
Avenue de l'Environnement 5019, Monastir
Tunisie.
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[Pw_forum] pw.x
Dear Taoufek, What type of exchange correlation are you using? ? --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- From: Sakhrawi Taoufek To: "Pw_forum at pwscf.org" Sent: Thursday, September 20, 2012 10:45 AM Subject: [Pw_forum] pw.x I made ??a pw.xcalculation for the compound FeRh to estimate the value of a, the problem is thatI always find a value that doubles the expected value Do you have any idea what to do thank you ___ 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/20120920/84e92db5/attachment.htm
[Pw_forum] doubts (problems?) in DOS calculation
Dear Tiana, Nobody can figure out your problem if you did not provide your input file. For meaning assistance in this forum, always provide your input file. ? --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- From: Davide Tiana To: pw-mailing_list Sent: Wednesday, September 19, 2012 1:29 PM Subject: [Pw_forum] doubts (problems?) in DOS calculation Dear all, I am trying to calculate DOS and projected DOS for a semiconducting 1D? hybrid (i.e. metal-organic) polymer. The band gap I found is about? 0.4. However when I try to calculate DOS I don't find 0 contribution? at the Fermi level nor a band gap around it. I am in doubt and I think? something wrong happened (namely I made some errors). How can I check? that everything is fine and-or explain this behaviour? By the way here what I've done: pw optimisation pw band calculation pw nscf calculation dos dos calculation (at first instance I did't make but finding? something "weird" in the total projwfc I run it to check) projwfc projected dos calc thanks a lot ___ 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/20120919/31f77560/attachment.htm
[Pw_forum] How to make use of PSlibrary?
Dear Yue, What exactly do you want to do? Do you want to download pslibrary pseudopotentiasl? if yes, then follow this link ''http://qe-forge.org/gf/project/pslibrary/frs/''. Hope this help. ? --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- From: Yue-Wen Fang To: PWSCF Forum Sent: Saturday, September 15, 2012 1:58 PM Subject: [Pw_forum] How to make use of PSlibrary? Dear all? I heard that we can download pseudopotential andshare my pseudopotential with others in PSlibrary, but I cannot find the steps to do this work at PSlibrary website:? http://qe-forge.org/projects/pslibrary? Does someone know? Best Regards! -- Yue-Wen Fang ___ 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/20120915/0a33f495/attachment.htm
[Pw_forum] question about pp for Raman calculation
Dear James, You can check the pslibrary pp here .'http://qe-forge.org/gf/project/pslibrary/frs/' ? --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- From: James Mao To: Pw_forum at pwscf.org Sent: Monday, September 10, 2012 5:17 PM Subject: [Pw_forum] question about pp for Raman calculation Hi dear all, ? I am new to qe, as well as computations in solid states. I am trying to calculate a Raman spectrum for a crystal, and have a question: for pp used in a photon calculation, does the result still make sense if the different atoms' pp have different source? Namely, different xc func (pz, vwn, ..., but same xc approx such as LDA), or different psp class (mt, hbs, vbc...). ? The reason for asking this question is that it seems photon code can only calculate Raman for LDA pp, and they cannot be relativistic, ultrasoft or paw. So the choice is really limited. For example, I cannot find an available pp for F atom to perform the calculation, and no suitable pp from same source for C, O, N. I think the correct way probably is to learn how to generate pp by myself, but it might take a while to learn and I would like to set up the calculation first. I have used pz-vbc for C and pz-mt for O, but cannot find any available LDA pp for F which is not ultrasoft and paw. ? Any help will be greatly appreciated! ? Best, J. Mao --- postdoc, department of chemistry, university of pittsburgh ___ 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/20120910/09ae46f4/attachment-0001.htm
[Pw_forum] equilibrium lattice constant of magnetite
Dear Abolore, Read this article it contains all the atomic positions for the compound. You need to know that for this compound Z=8. http://www.springerlink.com/content/p27870432mt31374/fulltext.pdf ? Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. From: Abolore Musari To: PWSCF Forum Sent: Monday, August 6, 2012 4:42 PM Subject: Re: [Pw_forum] equilibrium lattice constant of magnetite Thanks so much Jia But Sir the atomic positions in the input is for 3 atoms, should l leave the atomic position and change the number of atom or my atomic position is wrong?? thanks Musari A. A UNAAB Nigeria On Mon, Aug 6, 2012 at 3:34 PM, jia chen wrote: Dear Abolore Musari, > > >I guess the number of atoms should be 14, instead of 3. > > >Regards >Jia > > >On Mon, Aug 6, 2012 at 10:24 AM, Abolore Musari wrote: > >Dear QE users >>Sir, I am try to find the lattice constant of magnetite (Fe3O4) which is a >>spinel ferrimagnetic material. The expt lattice constant was 15.87 and I have >>been trying to find the equilibrium lattice constant (celldm(1)) between >>15.80 - 16.00 and all i get is a straight line graph instead of the usual >>exponential curve graph. I have tried all l could most esp with >>starting_magnetization but the results are the same. My input is pasted below >>pls help me to get the appropriate graph. >>The kind of the graph I got is attached. >>Thanks >> >> >>??? calculation = 'scf', >>??? restart_mode ='from_scratch', >>??? prefix = 'Fe3O4', >>??? pseudo_dir = '/home/abolore/Programs/Pseudos/', >>??? outdir = './tmp/' >>?/ >>? >>??? ibrav = 2, >>??? celldm(1)= $15.80-16.00, >>??? nat = 3, >>??? ntyp = 3, >>??? ecutwfc = 40, >>??? ecutrho = 400, >>??? starting_magnetization(1) = 0.7, >>??? starting_magnetization(2) = -0.5, >>??? starting_magnetization(3) = 0.0, >>??? nspin = 2, >>??? occupations='smearing', >>??? smearing='gaussian', >>??? degauss = 0.05, >>?/ >>? >>?? diagonalization = 'david', >>?? mixing_mode = 'plain', >>?? mixing_beta = 0.7 >>?/ >>ATOMIC_SPECIES >>??? Fe1 55.845?? Fe.pz-nd-rrkjus.UPF >>??? Fe2??? ?55.845??? ? Fe.pz-nd-rrkjus.UPF >> O? 16.000??? ? O.pz-rrkjus.UPF >> >>ATOMIC_POSITIONS >>Fe1 0.125? 0.125? 0.125? >>Fe2 0.500? 0.500? 0.500 >>O??? 0.2548 0.2548 0.2548 >>? >>K_POINTS (automatic) >>? 8 8 8 1 1 1 >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >>___ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > >-- >Jia Chen > > > >___ >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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120806/3e3c6170/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Dear GAO, ? Thanks for the explanation, i have tried it , it produced the same result. ? Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. From: GAO Zhe To: PWSCF Forum Sent: Wednesday, July 18, 2012 10:30 AM Subject: Re: [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed". If there is no model/structure problem, then you can try to set diagonalization='cg' in namelist, although this method will decrease the calculation speed due to the poor parallel performance. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea ? At 2012-07-18 13:30:15,"bamidele?ibrahim"? wrote: Dear all, >? I am running scf calculation? and relax with the input file below: > >? calculation = 'relax', >? prefix='MgSe' >? pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS', >? outdir='./', >/ > >? ibrav=0, >? nat=8, >? celldm(1)= 11.32, >? ntyp=2, >? ecutwfc = 50.0, >/ > >?mixing_beta = 0.9 >?conv_thr = 1.0d-9 >/ > >ion_dynamics ='bfgs' >/ >ATOMIC_SPECIES >Mg 24.305? Mg.pz-n-kjpaw.UPF >Se 78.963? Se.pz-n-kjpaw.UPF >CELL_PARAMETERS >?? 0.000 0.49 0.49 >?? 0.49? 0.000 0.49 >?? 0.49 0.49 0.000 > >ATOMIC_POSITIONS >Mg 0.? 0.?? 0. >Mg 0.? 0.5000?? 0.5000 >Mg 0.5000? 0.?? 0.5000 >Mg 0.5000? 0.5000?? 0. >Se 0.2500? 0.2500?? 0.2500 >Se 0.7500? 0.7500?? 0.2500 >Se 0.7500? 0.2500?? 0.7500 >Se 0.2500? 0.7500?? 0.7500 > >K_POINTS (automatic) >6 6 6? 1 1 1 > >In both cases, it crashes and produces this error: > > > from cdiaghg : error #??? 42 > diagonalization (ZHEGV*) failed >?%%%%%% >Can anybody in the house tell me what i have done wrong. >? > > >Adetunji Bamidele Ibrahim(PhD Student) >Department of physics,University of Agriculture, >Abeokuta, Ogun State,Nigeria. ___ 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/20120718/519c4213/attachment.htm
[Pw_forum] Clarification on how to compute elastic constants
?Dear all, Please, i need some clarification on the following? issues on how to calculate elastic constants, 1. When performing the calculation, is it correct to set 'calculation=scf' or 'relax'? For either of the two cases, can? anybody in the house give me an explanation on it. 2. since we need to set ibrav=0, and define explicitly the primitive vectors for any crystal we are dealing with then, is it necessary to define all the atoms in the primitive cell of the crystal explicitly?? for example ZnSe which has 8 atomic positions if ibrav=0 and this in the cubic B3 phase. 3. Do i need to use cell dynamics or ion dynamics for the optimization of the cell? I will be delighted if anybody can give me an explanation on this issue. Thanks ? Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120718/80c52eb4/attachment.htm
[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
Dear all, ? I am running scf calculation? and relax with the input file below: ? calculation = 'relax', ? prefix='MgSe' ? pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS', ? outdir='./', / ? ibrav=0, ? nat=8, ? celldm(1)= 11.32, ? ntyp=2, ? ecutwfc = 50.0, / ?mixing_beta = 0.9 ?conv_thr = 1.0d-9 / ion_dynamics ='bfgs' / ATOMIC_SPECIES Mg 24.305? Mg.pz-n-kjpaw.UPF Se 78.963? Se.pz-n-kjpaw.UPF CELL_PARAMETERS ?? 0.000 0.49 0.49 ?? 0.49? 0.000 0.49 ?? 0.49 0.49 0.000 ATOMIC_POSITIONS Mg 0.? 0.?? 0. Mg 0.? 0.5000?? 0.5000 Mg 0.5000? 0.?? 0.5000 Mg 0.5000? 0.5000?? 0. Se 0.2500? 0.2500?? 0.2500 Se 0.7500? 0.7500?? 0.2500 Se 0.7500? 0.2500?? 0.7500 Se 0.2500? 0.7500?? 0.7500 K_POINTS (automatic) 6 6 6? 1 1 1 In both cases, it crashes and produces this error: from cdiaghg : error #??? 42 diagonalization (ZHEGV*) failed ?%% Can anybody in the house tell me what i have done wrong. ? Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120717/9d781818/attachment-0001.htm
[Pw_forum] help on convergence
Dear all, ?I am working on TiO2 and running scf for this compound, i have not been able to get a convergence. I will be delighted if i can get help on this from any expert. I have with this mail the input file for the scf. ? Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120408/174c0151/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: TiO2D.scf.in Type: application/octet-stream Size: 611 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120408/174c0151/attachment.obj
[Pw_forum] Atomic position for Ni-Al alloy with BCC structure
Dear Paul, ? I think one of your pseudopotential need to be change for conformity. I try to run pw.x for your input file and noticed that there is overlapping between the two atoms. This the program complained. It is as a result of this that you are only seeing one atom in the matrix. ? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. From: Paul Funso To: "pw_forum at pwscf.org" Sent: Saturday, January 7, 2012 8:47 PM Subject: [Pw_forum] Atomic position for Ni-Al alloy with BCC structure Dear All, ?I am working on BCC NI-Al alloy, which has a CsCl structure with ibrav = 3 and atomic position 0 0 0 for Ni atom and? 0.5 0.5 0.5 for Al atom. I am using xcrysden to view the structure, I only see Ni atoms and with no Al atom in the matrix. Can anybody please tell me where I am going wrong. I have my input file below. ? ??? calculation='scf' ??? restart_mode='from_scratch', ??? pseudo_dir = '/home/adebambo/espresso-4.2.1/pseudo/', ??? outdir='./' ??? prefix='Ni-Al' ??? tstress = .true. ??? tprnfor = .true. ?/ ? ??? ibrav = 3, celldm(1) =5.44 nat= 2, ntyp= 2, ??? ecutwfc = 15, ecutrho = 300.0 ??? occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 ?/ ? ??? diagonalization='cg' ??? mixing_beta = 0.7 ?/ ATOMIC_SPECIES ?Ni 58.69? Ni.pz-nd-rrkjus.UPF ?Al 26.98? Al.pz-vbc.UPF ATOMIC_POSITIONS ?Ni? 0.00? 0.00? 0.00 ?Al? 0.50? 0.50? 0.50 K_POINTS (automatic) ?4 4 4? 0 0 0 Thanks. Adebambo Paul Olufunso? PhD student, Department of Physics, University of Agriculture Abeokuta, Nigeria. ___ 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/20120107/2e73e459/attachment.htm
[Pw_forum] how to construct supercell for an fcc crystal compound
Dear all, ?? I have been working on series of zinc blende semiconductors materials in recent time. I am now interested in doping some of the compound with differents element in other to alter the crystal structures(i.e introducing impurities). I know i need to build a supercell for my compound but, i don't understand how to do it. I went through all the examples files, but none was able to give the information. I will be delighted if you can all come to my aid. for example ZnSe with atomic position of (0,0,0) and (0.25,0.25,0.25). How do i build a supercell for this compound? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/4a22c064/attachment.htm
[Pw_forum] help on atomic position
Dear all, ? I am working on Li15Si4 compound and i could not get the correct atomic positions for each of the elements in this compound. I will be delighted if anybody can give me the atomic positions for this compound. ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2016/6e8d12b9/attachment.htm
[Pw_forum] Fermi energy from scf calculation
Dear Tram, ? For you to get fermi energy from your scf calculation, you need to set you 'occupation=smearing', and they the type of smearing you want to use follow with 'degauss value'. With all this in place you will get the fermi? energy. Regards, ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. From: Tram Bui <tram...@u.boisestate.edu> To: PWSCF Forum Sent: Thursday, October 27, 2011 11:05 PM Subject: [Pw_forum] Fermi energy from scf calculation Dear Everyone, I have told that the scf calculation would give out the Fermi energy, Ef,?of?a material?system. I have done some nscf, relax and vc-relax calculations for the same material?as well. I was able to obtain the Ef on other calculation but not on the scf calculation. would you give me some information on why it was the case? 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/20111027/95044750/attachment-0001.htm
[Pw_forum] Doping semiconductor
Dear all, ??? I am interested in doping some semiconductor with some metals. But, i don't understand how to prepared the input file. I have run series of scf,nscf and? even plotted the band structure, dos and ?charge density of most of the semiconductor am interested in. But now, i want to investigate the effect of doing on the semiconductor of interest. I will be delighted if anybody with an idea on how to do this can share his or her experience on this with me. Thanks ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110920/7acb0ded/attachment.htm
[Pw_forum] xspectra calculation error
Dear all, ?? I am trying to run xspectra calculation on MgSe. Knowing that there is no gipaw pseudopotential for both contributing element on ? the pwscf-pseudo page, i tried to generate one for both Mg and Se. After running scf with this pseudo, i proceed to running the ? xspectra with xspectra.x but to my surprise, it keeps given this error ; ? ?? from allocate_fft : error # 1 the nr"s are too small! Please, can anybody help me out with this? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110904/05c3ac7b/attachment.htm
[Pw_forum] QHA compilation error
Dear all, ? I am trying to compile QHA with QE 4.3 version. After run ./Compile, it's gives this error; ifort -O3? -c? tetra.f make: ifort: Command not found make: *** [tetra.o] Error 127 ifort -O3?? -c? Debye.f90 make: ifort: Command not found make: *** [Debye.o] Error 127 ifort -FR -c? Mean_square_displacement.f90 make: ifort: Command not found make: *** [Mean_square_displacement.o] Error 127 ln: creating symbolic link `tetra.x': File exists ln: creating symbolic link `phonon_dos.x': File exists ln: creating symbolic link `Debye.x': File exists ln: creating symbolic link `Atom_projected_properties.x': File exists ln: creating symbolic link `F_QHA.x': File exists ln: creating symbolic link `Ghost_DOS.x': File exists ln: creating symbolic link `Partial_phonon_DOS.x': File exists ln: creating symbolic link `Mean_square_displacement.x': File exists ln: creating symbolic link `atom_info.x': File exists Please, kindly help me out on this. ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110802/0d8809ab/attachment.htm
[Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?
Dear all, ? I am interested in studying the effect of temperature on the vibrational contribution to the free energy, enthalpy, heat capacity. So, i don't know if the pwscf can do this. I will appreciate an idea on how to do this if it is possible to do it will pwscf. Thanks, Ibrahim Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110716/7b33ce51/attachment.htm
[Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve
Dear Prof. Eyvaz, ? Thanks for that information. I have obtain the necessary files but i don't understand how to use the PlotPhon. The PlotPhon is not part of the executable in the /bin. I tried to used plotband.x but i was asked to input the value of Efermi, which i have not calculated in my calculation. I will be very happy if you can enlightened me more on this. Thanks, Ibrahim? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- On Thu, 7/14/11, Eyvaz Isaev wrote: From: Eyvaz Isaev <eyvaz_is...@yahoo.com> Subject: Re: [Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve To: "PWSCF Forum" Date: Thursday, July 14, 2011, 7:11 AM Hi, In order to plot phonon dispersion relations you need interatomic force constants matrix, *.fc file. To get it you have to calculate dynamical matrices for a given number of q-points defined via (nq1 x nq2 x nq3) mesh, then perform FFT to get F(R) - the *.fc file (using q2r.x). Then you can use PlotPhon utility to plot phonon dispersion relations. Best regards,Eyvaz.? ?--- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com From: bamidele ibrahim <bamideleibra...@yahoo.com> To: pw_forum at pwscf.org Sent: Thursday, July 14, 2011 5:44 PM Subject: [Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve Dear all, ?I want to plot phonon dispersion frequency curve. i perform scf and phonon calculation at gamma point(0,0,0), where i have an output file .dynG. Inside this file, there? are some data which i think is to be use to plot the phonon frequency dispersion curve. but to extract these data is a problem. Can anybody help me out? Your assistance will be appreciated. thanks, ibrahim Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -Inline Attachment Follows- ___ 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/20110715/7a14f3c3/attachment.htm
[Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve
Dear all, ?I want to plot phonon dispersion frequency curve. i perform scf and phonon calculation at gamma point(0,0,0), where i have an output file .dynG. Inside this file, there? are some data which i think is to be use to plot the phonon frequency dispersion curve. but to extract these data is a problem. Can anybody help me out? Your assistance will be appreciated. thanks, ibrahim Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110714/5b33ec2c/attachment.htm
[Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf
Dear Liu,
? I have downloaded the .fhi file from abinit pseudopotential site, and i used
the command given by you as follows;
?? ./fhi2upf.x /home/adetunji/Desktop/30-Zn.LDA.fhi
after the command, here is the result of the process.
read_fhi: assuming abinit format
Pseudopotential without NLCC successfully read
Wavefunction # 1: label, occupancy >
please, what is the next step.
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
--- On Sat, 7/9/11, gbliu wrote:
From: gbliu <goodluck_1...@163.com>
Subject: Re: [Pw_forum] I need norm conserving pseudopotetial for Zinc that can
work with pwscf
To: "PWSCF Forum"
Date: Saturday, July 9, 2011, 6:32 AM
You can use pp file of ABINIT, then use upftools/fhi2upf.x to covert
the .fhi file to .upf file.
Best wishes,
Liu Gui-Bin
Dept. Physics, HKU
? 2011/7/9 6:08, bamidele ibrahim ??:
Dear all,
? I needed to run epsilo.x to get optical properties, but
the pseudopotentials available on the QE page for Zinc has
no norm conserving pseudopotential. So, i will appreciate
it if an assistance can come from anybody from the forum.
Also, if there is a way to make epsilo.x recognised the
USPP. Kindly put me through.
Thanks
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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[Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf
Dear all, ? I needed to run epsilo.x to get optical properties, but the pseudopotentials available on the QE page for Zinc has no norm conserving pseudopotential. So, i will appreciate it if an assistance can come from anybody from the forum. Also, if there is a way to make epsilo.x recognised the USPP. Kindly put me through. Thanks ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110708/46ac6f93/attachment.htm
[Pw_forum] can pwscf compute elastic constant?
Dear Sanjeev, ? I understand the theoretical aspect of this concept, but i don't know how to do the calculation with pwscf. This is the reason why i repeated the question on the forum if anybody can give me the description of how the input file will look like. And if you cab help with the description, i will appreciate it. Thanks, Ibrahim Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- On Tue, 7/5/11, Sanjeev Gupta wrote: From: Sanjeev Gupta <physics.skgu...@gmail.com> Subject: Re: [Pw_forum] can pwscf compute elastic constant? To: "PWSCF Forum" Date: Tuesday, July 5, 2011, 12:07 AM i do not understand, why u asked same question, while your answer was given in old post.Please see and dont make?separate. Best?Sanjeev On Tue, Jul 5, 2011 at 11:17 AM, bamidele ibrahim wrote: Dear All, ? I want to know if the pwscf code can compute the elastic constant. If this is possible, can anybody with an idea give a description of how the input file for the calculation would look like. I will be delighted to read some lines from the forum. Ciao Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- Dr. Sanjeev Kumar Gupta Post Doctoral Fellow, Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, India -Inline Attachment Follows- ___ 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/20110706/4e6ef180/attachment.htm
[Pw_forum] can pwscf compute elastic constant?
Dear All, ? I want to know if the pwscf code can compute the elastic constant. If this is possible, can anybody with an idea give a description of how the input file for the calculation would look like. I will be delighted to read some lines from the forum. Ciao Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110704/1eba350f/attachment.htm
[Pw_forum] how to calculate elastic constants
Dear GAO, ? Thanks for this input. Please, if you have an electronic copy of any of the papers, kindly forward it to me. I will be looking ahead for this. Thanks Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- On Thu, 6/30/11, GAO Zhe wrote: From: GAO Zhe <flux_ra...@163.com> Subject: Re: [Pw_forum] how to calculate elastic constants To: "PWSCF Forum" Date: Thursday, June 30, 2011, 12:53 AM For the 1st question( elastic constants' calculations), you can read these papers (or chanpters of a book): 1-> M.J. Mehl, B.M. Klein, D.A. Papaconstantopoulos, in: J.H. west-Book, R.L. Fleisher(Eds.), Principles Intermetallic Compounds, vol. 1, Wiley, New York, 1995 (Chapter 9) 2-> M.J. Mehl, J.E., Osburn, D.A. Papaconstantopoulos, B.M. Klein, Phys. Rev. B 41(1990) 10311 -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-06-30 10:40:56?"bamidele?ibrahim"? wrote: Dear all, I have two questions which? i needed an assistance on how to go about it. I will be delighted if anybody in the forum can come to my aid. The first question goes as: ? How can i? calculate the elastic constants(C11,C12 and C44) at (0 K) and (0 GPa) of a semiconductor compound using pwscf ?. ? The second question: ? In studying the phase transition, we need to analysed the enthalpy variation with pressure. Where the enthalpy(H) = E + PV. So, how can this be implemented using pwscf? These are my questions. ?? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -Inline Attachment Follows- ___ 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/20110630/42303001/attachment.htm
[Pw_forum] how to calculate elastic constants
Dear all, I have two questions which? i needed an assistance on how to go about it. I will be delighted if anybody in the forum can come to my aid. The first question goes as: ? How can i? calculate the elastic constants(C11,C12 and C44) at (0 K) and (0 GPa) of a semiconductor compound using pwscf ?. ? The second question: ? In studying the phase transition, we need to analysed the enthalpy variation with pressure. Where the enthalpy(H) = E + PV. So, how can this be implemented using pwscf? These are my questions. ?? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110629/f6dc2572/attachment.htm
[Pw_forum] absorption spectrum calculation
Dear all, I am interested in absorption spectrum calculation of semiconductor materials am working on. I read from the example that came with the espresso package that after scf calculation, one need to run? upf2plotcore.sh to be able to extract the core electron from the pseudopotential of the system of interest. But i keep getting empty value in .wfc file. Please can anyone give me an idea. Adetunji Bamidele Ibrahim M.Sc/Ph.D Student, Department of physics, University of Agriculture, Abeokuta, Ogun State, Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110610/83be5522/attachment.htm
[Pw_forum] how to get fermi energy for semiconductor in pwscf calculation
Thanks for this wonderful information and suggestions. Adetunji Bamidele Ibrahim M.Sc/Ph.D Student, Department of physics, University of Agriculture, Abeokuta, Ogun State, Nigeria. --- On Fri, 6/10/11, GAO Zhe wrote: From: GAO Zhe <flux_ra...@163.com> Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in pwscf calculation To: "PWSCF Forum" Date: Friday, June 10, 2011, 12:20 AM You should choose smearing method depends on your knowledge and system you are calculating. In PWscf, there are four kinds of smearing: gaussian, mp, mv and fermi-dirac. For the parameter degauss, you'd better test it like cut-off/k-points convergence test. More information, please read this slide show: http://quantum-espresso.org/wiki/images/9/97/Ucsb_sn_lec1.pdf At 2011-06-10 15:07:34?"bamidele?ibrahim"? wrote: Thanks for that information. But, using occupations='smearing' , what should the smearing='???' be. also, how do i get the degauss='??' value. --- On Thu, 6/9/11, GAO Zhe wrote: From: GAO Zhe <flux_ra...@163.com> Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in pwscf calculation To: "PWSCF Forum" Date: Thursday, June 9, 2011, 11:16 PM You can try to use smearing in scf calculation by adding occupations='smearing' in namelist. At 2011-06-10 13:31:45?"bamidele?ibrahim"? wrote: dear all, ?I am working on some semiconductor materials, i want to plot there band structure. After running the scf,nscf and band calculations. To plot the band structure, i was asked by the plotband.x to input the value of fermi energy which i don't have. Please, kindly assist me with this problem if anybody have an idea of what to do. -Inline Attachment Follows- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -Inline Attachment Follows- ___ 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/20110610/06ce54d9/attachment-0001.htm
[Pw_forum] how to get fermi energy for semiconductor in pwscf calculation
Thanks for that information. But, using occupations='smearing' , what should the smearing='???' be. also, how do i get the degauss='??' value. --- On Thu, 6/9/11, GAO Zhe wrote: From: GAO Zhe <flux_ra...@163.com> Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in pwscf calculation To: "PWSCF Forum" Date: Thursday, June 9, 2011, 11:16 PM You can try to use smearing in scf calculation by adding occupations='smearing' in namelist. At 2011-06-10 13:31:45?"bamidele?ibrahim"? wrote: dear all, ?I am working on some semiconductor materials, i want to plot there band structure. After running the scf,nscf and band calculations. To plot the band structure, i was asked by the plotband.x to input the value of fermi energy which i don't have. Please, kindly assist me with this problem if anybody have an idea of what to do. -Inline Attachment Follows- ___ 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/20110610/ad989d28/attachment.htm
