Re: [Pw_forum] Band gap hybrid functionals
vasp like method was giving some n+q error. DOn't know if that has been fixed in 5.2.1. But to calculate bandgap you can add enough conduction bands and use occupations='fixed' that gives you highest occupied and lowest unoccupied level in the out file. On Wed, Nov 11, 2015 at 4:43 PM, plgong wrote: > you can obtained band structure using hse method, but > first you must modify your K_points in your inputfile like > the method using vasp! > > 在2015-11-11 18:13:41，plgongplg...@theory.issp.ac.cn写道： > > Hey, > > I've tried searching the forum, and I haven't come across a way to > calculate the band gap in a material using the hybrid functionals. I know > you can't do nscf calculations, but is there any simple way to calculate > the band gap for a material using scf simulations? > > Thanks, > > Phil > > > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Silicon HSE - Valence band level
Thanks. On Fri, Oct 30, 2015 at 3:21 PM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > Dear Dhirendra > > > HSE06 should improve conduction band levels, why is > > it changing the valence band too? > > Why do you think so? Your ideas on DFT approximation levels seem a bit > confused... > You may want to read these enlightening articles: > > Cohen, A. J.; Mori-Sànchez, P.; Yang, W. Science 2008, 321, 792. > Mori-Sànchez, P.; Cohen, A. J.; Yang, W. Phys. Rev. Lett. 2008, 100, > 146401. > > HTH > Giuseppe > > > On Friday, October 30, 2015 02:18:09 PM DHIRENDRA VAIDYA wrote: > > Hi, > > > > I am doing Silicon bulk calculations to determine the valence band level > > w.r.t average electrostatic potential. When HSE is used I am getting > > valence band maximum closer to the average electrostatic potential by > 0.3eV > > which is significant. HSE06 should improve conduction band levels, why is > > it changing the valence band too? I am using occupations as fixed to > > determined the valence band level. > > > > -- > > Dhirendra > > IIT Bombay > > > - Article premier - Les hommes naissent et demeurent > libres et ègaux en droits. Les distinctions sociales > ne peuvent être fondèes que sur l'utilitè commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libertè, > la propriètè, la sùretè et la rèsistance à l'oppression. > > >Giuseppe Mattioli >CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >v. Salaria Km 29,300 - C.P. 10 >I 00015 - Monterotondo Stazione (RM), Italy >Tel + 39 06 90672836 - Fax +39 06 90672316 >E-mail: >http://www.ism.cnr.it/english/staff/mattiolig >ResearcherID: F-6308-2012 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Silicon HSE - Valence band level
Hi, I am doing Silicon bulk calculations to determine the valence band level w.r.t average electrostatic potential. When HSE is used I am getting valence band maximum closer to the average electrostatic potential by 0.3eV which is significant. HSE06 should improve conduction band levels, why is it changing the valence band too? I am using occupations as fixed to determined the valence band level. -- Dhirendra IIT Bombay ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Nickel Silicide
The ecutwfc required for NiSi2 is >80Ry which more that 1000eV. Isn't it bit higher? From the literature 400eV-600eV is suggestive. On Sat, Oct 3, 2015 at 5:05 PM, Paolo Giannozzi wrote: > > > On Sat, Oct 3, 2015 at 11:13 AM, DHIRENDRA VAIDYA < > dhirendra22121...@gmail.com> wrote: > >> Thanks Paolo. I got vc-relax on NiSi2 working by making cell_factor=4 and >> ecutwfc=100Ry on pw-mt_fhi pseudopotential. pz-hgh needs atleast 200Ry. >> These are seems to be correct numbers right? >> > > to be sure that those are "correct numbers", you have to make convergence > tests. Anyway, they seem to be in the right ballpark > > Paolo > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Nickel Silicide
Thanks Paolo. I got vc-relax on NiSi2 working by making cell_factor=4 and ecutwfc=100Ry on pw-mt_fhi pseudopotential. pz-hgh needs atleast 200Ry. These are seems to be correct numbers right? On Fri, Oct 2, 2015 at 2:12 AM, Paolo Giannozzi wrote: > In serial execution, and for the last QE version, I cannot reproduce your > problem (that error message should NEVER appear). Note however that > - 40 Ry for Ni HGH is way too low, and > - There are no atomic wavefunctions in the HGH pseudopotential files, so > you cannot compute the PDOS > > Paolo > > On Wed, Sep 30, 2015 at 2:19 PM, DHIRENDRA VAIDYA < > dhirendra22121...@gmail.com> wrote: > >> Hi, >> >> I am trying to plot density of state for Nickel Silicide. >> >> I am getting this error >> >> Error in routine descla_init (2): >> wrong value for computed nrcx >> >> What is it? >> >> My script is belo >> >> fname=NiSi2_Si >> OutDir=NiSi2_Si >> PREFIX=NiSi2_Si >> >> >> cat > $fname.scf.in <> &control >> calculation = 'scf', >> verbosity = 'low', >> restart_mode = 'from_scratch', >> prefix = '$PREFIX', >> tstress = .TRUE., >> tprnfor = .TRUE., >> pseudo_dir = '$PSEUDO_DIR/', >> outdir = '$OutDir' >> / >> >> &system >> ibrav=2, >> celldm(1) = 10.2381, >> nat=3, ntyp=2, >> ecutwfc=40, >> nbnd=20 >> occupations='smearing', degauss=0.01 >> / >> >> &electrons >> diagonalization='david', >> mixing_mode = 'plain', >> mixing_beta = 0.7, >> conv_thr = 1.0d-6, >> / >> &ions >> / >> &cell >> cell_factor=2.5 >> / >> ATOMIC_SPECIES >> Ni 58.693400 Ni.pz-hgh.UPF >> Si 28.085500 Si.pz-hgh.UPF >> >> ATOMIC_POSITIONS crystal >> Ni 0.00 0.00 0.00 >> Si 0.25 0.25 0.25 >> Si 0.75 0.75 0.75 >> >> >> K_POINTS automatic >> 15 15 15 0 0 0 >> >> >> >> EOF >> $PW_command < $fname.scf.in > $fname.scf.out >> >> >> mkdir pdos >> cat > proj.in <> &projwfc >> prefix = '$PREFIX', >> outdir = '$OutDir' >> ngauss=0 >> degauss=0.00735 >> filpdos='./pdos/dos.txt' >> filproj='./pdos/proj.txt' >> DeltaE=0.001, >> Emin=-15, >> Emax=15, >> / >> EOF >> >> $proj_command < proj.in > proj.out >> >> -- >> -- >> Dhirendra >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Nickel Silicide
Hi, I am trying to plot density of state for Nickel Silicide. I am getting this error Error in routine descla_init (2): wrong value for computed nrcx What is it? My script is belo fname=NiSi2_Si OutDir=NiSi2_Si PREFIX=NiSi2_Si cat > $fname.scf.in < $fname.scf.out mkdir pdos cat > proj.in < proj.out -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Bandstructure plot with HSE
Hi, As HSE doesn't allow nscf calculations, its not possible to plot a bandstructure along high symmetry lines. I am wondering if I can use wannier90 post processing after HSE-scf calculations? Can anyone please provide an expert comment? Thanks, Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] PAW+HSE in QE 5.2
Is PAW+HSE now available in QE 5.2? -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Silicon HSE Problem
In my knowledge HSE06 is with 0.2 screening parameter and if you convert 0.106 to A^-1 then its 0.106/0.529=0.2. There is HSE03 also, I don't remember the screening parameter there. On Fri, May 22, 2015 at 5:04 PM, Khara, Galvin wrote: > Hey, > > > Are you sure about this conversion factor? Because the default value > that espresso will take for the screening parameter is 0.106, and Heyd > recommends using a value less than 0.15 to get a correct band gap (and most > literature taking a value between 0.1 and 0.15). So this conversion would > yield quite different results no? > > > > Thanks, > > > Galvin > -- > *From:* DHIRENDRA VAIDYA > *Sent:* 22 May 2015 08:45 > > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] Silicon HSE Problem > > Hi Galvin, > > Checkout the units of screening parameter. I think HSE06 screening > parameter is 0.2 Angstroms^-1. And I think PWSCF accepts screening > parameter in Bohr^-1. So 0.0916 would correspond to ~0.173A^-1. > > On Fri, May 22, 2015 at 11:41 AM, Khara, Galvin > wrote: > >> Hey, >> >> >> Thanks for your reply. Using an ecut of 60 Ry, a 8x8x8 kpoint grid (and >> also an 8x8x8 nqx grid), and a screening parameter of 0.0916, I got a value >> of 1.19 eV using the method you outlined. Is that a bit too good to be >> true? Heyd's original thesis quotes a value of 1.31 eV for silicon, but >> that was using a screening parameter of 0.15, which may account for the >> difference. Have you attempted to obtain bandstructure graph by using a >> defined uniform k-point list for the 2nd scf calculation? I'd like to know >> how to do this just with the eigenvalues (sorry for the novice questions), >> and thanks again for your reply. >> >> >> >>Galvin, >> University College London >>-- >> *From:* DHIRENDRA VAIDYA >> *Sent:* 20 May 2015 20:40 >> >> *To:* PWSCF Forum >> *Subject:* Re: [Pw_forum] Silicon HSE Problem >> >> Hi Galvin, >> >> I am also looking at HSE bandstructure calculaitons, mainly for Group IV >> elements from semiconductore point of view. I get from PWSCF forum that its >> difficult to obtain the bandstructure using HSE, but bandgap might be easy >> to obtain. Try this, >> In scf calculations add, nbnd (=8 if using 2 atom FCC lattice for >> Silicon). Remove 'occumpations='smearing''. And then do scf calculations >> first without HSE and then with HSE with 'restart_mode='restart''. In >> output file you will find something like this, >> highest occupied, lowest unoccupied level (ev): #some_value1 >> #some_value2 >> >> the difference is the bandgap = #some_value2-#some_value1 >> >> On Wed, May 20, 2015 at 6:54 PM, Khara, Galvin > > wrote: >> >>> Hey, >>> >>> >>> I'm getting a value of 5.445 Angstroms for my lattice paramter, which >>> is pretty close to the value quoted by Heyd (5.45), and that using a >>> different screening parameter (which he says does alter the physical >>> properties anyway). The next thing I want to do is calculate the band >>> gap, searching through the archives actually gives loads of topics on this >>> very problem. However, I'm really new to DFT, is there any chance you could >>> provide a method to do this, so far I've understood; >>> >>> >>> (i) - Do a regular scf calculation using an automatic fine k-point >>> mesh (I'm running an 8x8x8 simulation now) >>> >>> >>> (ii) - Run another scf calculation with a defined k-point list (does >>> this k-point list depend at all on my choice of NxNxN in (i)). Can I choose >>> any the standard 28 k-points quoted in example01? >>> >>> >>> (iii) - How do I actually calculate my band gap from the eigenvalues >>> outputted from this 2nd scf? >>> >>> >>> Sorry about my ignorance on this. To compare it with the literature >>> band gap, would it also be possible to just use the dos post processing >>> tool? I will be needing the dos at some point in the future anyway. Is this >>> used in the same way as it is for non-hybrid functionals? >>> >>> >>> Thank you so much for taking the time to read this. It's really >>> appreciated. >>> >>> >>>Galvin, >>> UCL. >>>-- >>> *From:* Layla Martin-Samos >>
Re: [Pw_forum] Silicon HSE Problem
Hi Galvin, Checkout the units of screening parameter. I think HSE06 screening parameter is 0.2 Angstroms^-1. And I think PWSCF accepts screening parameter in Bohr^-1. So 0.0916 would correspond to ~0.173A^-1. On Fri, May 22, 2015 at 11:41 AM, Khara, Galvin wrote: > Hey, > > > Thanks for your reply. Using an ecut of 60 Ry, a 8x8x8 kpoint grid (and > also an 8x8x8 nqx grid), and a screening parameter of 0.0916, I got a value > of 1.19 eV using the method you outlined. Is that a bit too good to be > true? Heyd's original thesis quotes a value of 1.31 eV for silicon, but > that was using a screening parameter of 0.15, which may account for the > difference. Have you attempted to obtain bandstructure graph by using a > defined uniform k-point list for the 2nd scf calculation? I'd like to know > how to do this just with the eigenvalues (sorry for the novice questions), > and thanks again for your reply. > > > >Galvin, > University College London >-- > *From:* DHIRENDRA VAIDYA > *Sent:* 20 May 2015 20:40 > > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] Silicon HSE Problem > >Hi Galvin, > > I am also looking at HSE bandstructure calculaitons, mainly for Group IV > elements from semiconductore point of view. I get from PWSCF forum that its > difficult to obtain the bandstructure using HSE, but bandgap might be easy > to obtain. Try this, > In scf calculations add, nbnd (=8 if using 2 atom FCC lattice for > Silicon). Remove 'occumpations='smearing''. And then do scf calculations > first without HSE and then with HSE with 'restart_mode='restart''. In > output file you will find something like this, > highest occupied, lowest unoccupied level (ev): #some_value1 > #some_value2 > > the difference is the bandgap = #some_value2-#some_value1 > > On Wed, May 20, 2015 at 6:54 PM, Khara, Galvin > wrote: > >> Hey, >> >> >> I'm getting a value of 5.445 Angstroms for my lattice paramter, which >> is pretty close to the value quoted by Heyd (5.45), and that using a >> different screening parameter (which he says does alter the physical >> properties anyway). The next thing I want to do is calculate the band >> gap, searching through the archives actually gives loads of topics on this >> very problem. However, I'm really new to DFT, is there any chance you could >> provide a method to do this, so far I've understood; >> >> >> (i) - Do a regular scf calculation using an automatic fine k-point mesh >> (I'm running an 8x8x8 simulation now) >> >> >> (ii) - Run another scf calculation with a defined k-point list (does >> this k-point list depend at all on my choice of NxNxN in (i)). Can I choose >> any the standard 28 k-points quoted in example01? >> >> >> (iii) - How do I actually calculate my band gap from the eigenvalues >> outputted from this 2nd scf? >> >> >> Sorry about my ignorance on this. To compare it with the literature >> band gap, would it also be possible to just use the dos post processing >> tool? I will be needing the dos at some point in the future anyway. Is this >> used in the same way as it is for non-hybrid functionals? >> >> >> Thank you so much for taking the time to read this. It's really >> appreciated. >> >> >>Galvin, >> UCL. >>-- >> *From:* Layla Martin-Samos >> *Sent:* 14 May 2015 13:10 >> >> *To:* PWSCF Forum >> *Subject:* Re: [Pw_forum] Silicon HSE Problem >> >>good! check and see if it is within the litt. values. >> >> cheers >> >> Layla >> >> 2015-05-14 13:05 GMT+02:00 Khara, Galvin : >> >>> Hey, >>> >>> >>> By using a value of 0.096, (Heyd recommends using a value smaller than >>> 0.15 to reproduce accurate band gaps in semi-conductors), my cutoff >>> energies oscillate as follows; (scf energy, ecut energy). >>> >>> >>> -14.56060124 >>> -14.56579225 -- 20 Ry >>> -14.56576890 >>> -14.56671699 -- 30 Ry >>> -14.56731443 >>> -14.56796231 -- 40 Ry >>> -14.56725086 >>> -14.56720876 -- 50 Ry >>> -14.56751976 >>> -14.56750677 -- 60 Ry >>> -14.56749110 >>> -14.56713377 -- 70 Ry >>> -14.56711227 >>> -14.56709019 -- 80 Ry >>> -14.56706889 >>> -14.56704906 -- 90 Ry >>> -14.56722966 >>> -14.56721482 -- 100 Ry >>> -14.56700415 >>> -
Re: [Pw_forum] Silicon HSE Problem
Hi Galvin, I am also looking at HSE bandstructure calculaitons, mainly for Group IV elements from semiconductore point of view. I get from PWSCF forum that its difficult to obtain the bandstructure using HSE, but bandgap might be easy to obtain. Try this, In scf calculations add, nbnd (=8 if using 2 atom FCC lattice for Silicon). Remove 'occumpations='smearing''. And then do scf calculations first without HSE and then with HSE with 'restart_mode='restart''. In output file you will find something like this, highest occupied, lowest unoccupied level (ev): #some_value1 #some_value2 the difference is the bandgap = #some_value2-#some_value1 On Wed, May 20, 2015 at 6:54 PM, Khara, Galvin wrote: > Hey, > > > I'm getting a value of 5.445 Angstroms for my lattice paramter, which is > pretty close to the value quoted by Heyd (5.45), and that using a different > screening parameter (which he says does alter the physical properties > anyway). The next thing I want to do is calculate the band > gap, searching through the archives actually gives loads of topics on this > very problem. However, I'm really new to DFT, is there any chance you could > provide a method to do this, so far I've understood; > > > (i) - Do a regular scf calculation using an automatic fine k-point mesh > (I'm running an 8x8x8 simulation now) > > > (ii) - Run another scf calculation with a defined k-point list (does > this k-point list depend at all on my choice of NxNxN in (i)). Can I choose > any the standard 28 k-points quoted in example01? > > > (iii) - How do I actually calculate my band gap from the eigenvalues > outputted from this 2nd scf? > > > Sorry about my ignorance on this. To compare it with the literature band > gap, would it also be possible to just use the dos post processing tool? I > will be needing the dos at some point in the future anyway. Is this used in > the same way as it is for non-hybrid functionals? > > > Thank you so much for taking the time to read this. It's really > appreciated. > > >Galvin, > UCL. >-- > *From:* Layla Martin-Samos > *Sent:* 14 May 2015 13:10 > > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] Silicon HSE Problem > > good! check and see if it is within the litt. values. > > cheers > > Layla > > 2015-05-14 13:05 GMT+02:00 Khara, Galvin : > >> Hey, >> >> >> By using a value of 0.096, (Heyd recommends using a value smaller than >> 0.15 to reproduce accurate band gaps in semi-conductors), my cutoff >> energies oscillate as follows; (scf energy, ecut energy). >> >> >> -14.56060124 >> -14.56579225 -- 20 Ry >> -14.56576890 >> -14.56671699 -- 30 Ry >> -14.56731443 >> -14.56796231 -- 40 Ry >> -14.56725086 >> -14.56720876 -- 50 Ry >> -14.56751976 >> -14.56750677 -- 60 Ry >> -14.56749110 >> -14.56713377 -- 70 Ry >> -14.56711227 >> -14.56709019 -- 80 Ry >> -14.56706889 >> -14.56704906 -- 90 Ry >> -14.56722966 >> -14.56721482 -- 100 Ry >> -14.56700415 >> -14.56699186 -- 110 Ry >> -14.56697995 >> -14.56696887 -- 120 Ry >> -14.56695845 >> -14.56694874 -- 130 Ry >> -14.56693973 >> -14.56693137 -- 140 Ry >> -14.56692360 >> -14.56691649 -- 150 Ry >> -14.56690962 >> -14.56690322 -- 160 Ry >> -14.56698048 >> -14.56697473 -- 170 Ry >> -14.56696928 >> -14.56696413 -- 180 Ry >> -14.56693442 >> -14.56692978 -- 190 Ry >> -14.56692543 >> >> >> >> So the oscillation isn't massive, but I am only using a 2-atom cell. I >> am basically interested in calculating the energy of my system at elevated >> electronic temperatures (using femi-dirac smearing), I'm going to go ahead >> and calculate my band-gap and lattice parameters using this oscillating >> ecut, and see how close they are to literature. Do you think this is ill >> advised? >> >> >> Thanks, >> >> >> Galvin >> -- >> *From:* Layla Martin-Samos >> *Sent:* 14 May 2015 09:57 >> >> *To:* PWSCF Forum >> *Subject:* Re: [Pw_forum] Silicon HSE Problem >> >>Hi, I think that the safest way is to increase the dimension of your >> simulation cell (by replicating the unit cell along the three axes) and use >> the screening param that gives you the correct gap. To have uncontrolled >> noise may be a source of "random numbers". However, each researcher is >> responsible for the numbers he publish. The impact of noise depends also on >> the precision and accuracy that you will need or that you expect to need >> for further post-processing/analysis/multiscale ... . Personally, I try to >> have initial steps as good as I can, because for my research a >> not-that-good initial step has a big and negative impact in the next steps. >> >> cheers >> >> Layla >> >> 2015-05-12 15:19 GMT+02:00 Khara, Galvin : >> >>> Hey, >>> >>> >>> Sorry to bring up an old topic, but from reading the HSE paper, I need >>> the screening parameter to be between 0.1 and 0.2 for a correct band gap >>> calculation in silicon. Is it a bad idea to use a value for ecut that is >>> oscilla
[Pw_forum] GGA+U for Germanium, Tin and Silicon
Hi all I am trying to use GGA+U in PWSCF. A similar approach as mentioned in http://dx.doi.org/10.1063/1.3625939 Ge, Sn and Si are not listed in flib/set_hubbard_l.f90 and src/tabd.f90. Can anyone suggest the 'hubbard_l' value to be set in set_hubbard_l.f90 and 'hubbard_occ' in tabd.f90 for Ge, Sn and Si? Thanks -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Si Bandstructure in HSE: Wannier90
I want to check implementation of Hybrid functional in QE, to see how it works well (on Silicon). Choice of Silicon is obvious because of its extensive study. At present I did not find any method to obtain the Bandstructure using Hybrid functionals in PWSCF. A dense grid is computationally expensive and so I want to find another method to obtain the Bandstructure using Hybrid Functionals. I want to extend the method for other Gr IV materials like Ge, Sn and alloys. Let me repeat my simulation scheme, 1. Do scf calculations using GGA. 2. Do scf calculations using HSE. restart_mode='restart', modify K_POINTS using a K mesh generated using perl script given in Wannier90 3. use Wannier90 as Postprocessing tool and plot the bandstructure. This method ends up in to lot of errors in selecting the K points and q mesh for HSE, but from my forum research, I find that this is only method available. Any comments? Please suggest if another method is possible. On Sun, May 17, 2015 at 6:41 PM, nicvok wrote: > Dear Dhirendra, > > which information do you need exactly for silicon. Only the bandstructure > which is near the experiment? > Sure, due to the connection of the hamiltonian/Eigenvalues to charge > density AND wavefunctions a nscf calculation won’t do the trick, but I am > pretty sure > that a „dense“ scf-calculation with paths you need for a bandstructure > will work out. Otherwise maybe even a simple sp3s* > tight-binding calculation will be enough for your needs - it works quite > well for Si. > I have no idea, what you did with the Wannier functions - usually you need > proper Eigenvalues (in your case the HSE bandstructure) > where you map onto. Building a Wannier-based Hamiltonian from LDA/GGA > Eigenvalues won’t give a leap forward. > > bests > Nicki > > > Nicki Frank Hinsche, Dr. rer. nat. > Institute of physics - Theoretical physics, > Martin-Luther-University Halle-Wittenberg, > Von-Seckendorff-Platz 1, Room 1.07 > D-06120 Halle/Saale, Germany > Tel.: ++49 345 5525460 > > > Am 17.05.2015 um 12:00 schrieb pw_forum-requ...@pwscf.org: > > Date: Sun, 17 May 2015 05:29:29 +0530 > From: DHIRENDRA VAIDYA > Subject: [Pw_forum] Si Bandstructure in HSE: Wannier90 > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="utf-8" > > > Hi, > > So far PWSCF provides little help in Silicon bandstructure using HSE. But > from PWSCF forum it is clear to me now that in HSE nscf calculations cannot > be performed. The VASP method of zero weights on KPOINTS doesn't work due > to an error ' k+q is not an s*k'. I had some success in using Wannier90 as > post processing tool. Is it the right way to obtain the bandstructure of > Si? > > -- > -- > Dhirendra > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Si Bandstructure in HSE: Wannier90
Hi, So far PWSCF provides little help in Silicon bandstructure using HSE. But from PWSCF forum it is clear to me now that in HSE nscf calculations cannot be performed. The VASP method of zero weights on KPOINTS doesn't work due to an error ' k+q is not an s*k'. I had some success in using Wannier90 as post processing tool. Is it the right way to obtain the bandstructure of Si? -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] runtime error : [btl_tcp_endpoint.c:655:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.5.164 failed: Connection refused (111)
Actually I am running pw.x through PBS using qsub. System admin says passwardless ssh is taken care. I can run small parallel programs but when I try to run pw.x it gives above error. On Wed, Jul 3, 2013 at 8:17 AM, wrote: > Can you ssh between nodes (node1 to node2) and server without having to > enter a password? > > On Jul 2, 2013, at 2:52 PM, DHIRENDRA VAIDYA > wrote: > > Dear PW_forum community, > > I am new to Quantum Espresso and I am trying to instal QE on our institute > cluster. Compilers are installed in some non-standard directory and care is > taken to include paths to variable PATH and LD_LIBRARY_PATH. > > With this an espresso-5.0.1 is installed with gcc-4.8.1 and openmpi-1.6.5. > I tried to produce bandstructure of silicon (given in one of the tutorials > on web). By setting #PBS -l nodes=1:ppn=4 I get the bandstructure of > silicon, the problem is in when *#PBS -l nodes=2*(or higher)*:ppn=2*(anything > here). The error I get is > > [compute-0-94.local][[63421,1],2][btl_tcp_endpoint.c:655:mca_btl_tcp_endpoint_complete_connect] > connect() to 192.168.5.164 failed: Connection refused (111) > [compute-0-94.local][[63421,1],3][btl_tcp_endpoint.c:655:mca_btl_tcp_endpoint_complete_connect] > connect() to 192.168.5.164 failed: Connection refused (111) > =>> PBS: job killed: walltime 607 exceeded limit 600 > mpiexec: killing job... > > > Neither I nor our system admin doesnt know about this error. Can someone > please tell me what this error is about. There is very little help on web > about this error and solution to add --mca [with some options] doesnt seem > to work for me. > -- > Thanks a lot, > Dhirendra Vaidya, > IIT Bombay > > ___ > 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 > -- Warm Regards, Dhirendra Vaidya -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130703/d8073716/attachment.html
[Pw_forum] runtime error : [btl_tcp_endpoint.c:655:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.5.164 failed: Connection refused (111)
Dear PW_forum community, I am new to Quantum Espresso and I am trying to instal QE on our institute cluster. Compilers are installed in some non-standard directory and care is taken to include paths to variable PATH and LD_LIBRARY_PATH. With this an espresso-5.0.1 is installed with gcc-4.8.1 and openmpi-1.6.5. I tried to produce bandstructure of silicon (given in one of the tutorials on web). By setting #PBS -l nodes=1:ppn=4 I get the bandstructure of silicon, the problem is in when *#PBS -l nodes=2*(or higher)*:ppn=2*(anything here). The error I get is [compute-0-94.local][[63421,1],2][btl_tcp_endpoint.c:655:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.5.164 failed: Connection refused (111) [compute-0-94.local][[63421,1],3][btl_tcp_endpoint.c:655:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.5.164 failed: Connection refused (111) =>> PBS: job killed: walltime 607 exceeded limit 600 mpiexec: killing job... Neither I nor our system admin doesnt know about this error. Can someone please tell me what this error is about. There is very little help on web about this error and solution to add --mca [with some options] doesnt seem to work for me. -- Thanks a lot, Dhirendra Vaidya, IIT Bombay -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130703/df9df993/attachment.html
