[Pw_forum] Pseudopotential for Europium
Dear Quantum-Espresso users Does anyone have a pseudopotential for element Europium(Eu) ? Breg,Payam Norouzzadeh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/2adc0056/attachment.htm
[Pw_forum] Temperature and Pressure control in FPMD simulation
??? H?? 0.62256 0.02125 0.10225?? H?? 0.62256 0.52125 0.10225?? H?? 0.09972 0.13926 0.45107?? H?? 0.09972 0.63926 0.45107?? H?? 0.59972 0.13926 0.45107?? H?? 0.59972 0.63926 0.45107?? H?? 0.37744 0.47875 0.60225?? H?? 0.37744 0.97875 0.60225?? H?? 0.87744 0.47875 0.60225?? H?? 0.87744 0.97875 0.60225?? H?? 0.40028 0.36074 0.95107?? H?? 0.40028 0.86074 0.95107?? H?? 0.90028 0.36074 0.95107?? H?? 0.90028 0.86074 0.95107?? H?? 0.22875 0.37256 0.35225?? H?? 0.22875 0.87256 0.35225?? H?? 0.72875 0.37256 0.35225?? H?? 0.72875 0.87256 0.35225?? H?? 0.11074 0.34972 0.70107?? H?? 0.11074 0.84972 0.70107?? H?? 0.61074 0.34972 0.70107?? H?? 0.61074 0.84972 0.70107 H?? 0.27125 0.12744 0.85225 H?? 0.27125 0.62744 0.85225 H?? 0.77125 0.12744 0.85225 H?? 0.77125 0.62744 0.85225 H?? 0.38926 0.15028 0.20107 H?? 0.38926 0.65028 0.20107 H?? 0.88926 0.15028 0.20107 H?? 0.88926 0.65028 0.20107 H?? 0.12744 0.27125 0.14775 H?? 0.12744 0.77125 0.14775 H?? 0.62744 0.27125 0.14775 H?? 0.62744 0.77125 0.14775 H?? 0.15028 0.38926 0.79893 H?? 0.15028 0.88926 0.79893 H?? 0.65028 0.38926 0.79893 H?? 0.65028 0.88926 0.79893 H?? 0.37256 0.22875 0.64775 H?? 0.37256 0.72875 0.64775 H?? 0.87256 0.22875 0.64775 H?? 0.87256 0.72875 0.64775 H?? 0.34972 0.11074 0.29893 H?? 0.34972 0.61074 0.29893 H?? 0.84972 0.11074 0.29893 H?? 0.84972 0.61074 0.29893 H?? 0.02125 0.12256 0.89775 H?? 0.02125 0.62256 0.89775 H?? 0.52125 0.12256 0.89775 H?? 0.52125 0.62256 0.89775 H?? 0.13926 0.09972 0.54893 H?? 0.13926 0.59972 0.54893 H?? 0.63926 0.09972 0.54893 H?? 0.63926 0.59972 0.54893 H?? 0.47875 0.37744 0.39775 H?? 0.47875 0.87744 0.39775 H?? 0.97875 0.37744 0.39775 H?? 0.97875 0.87744 0.39775 H?? 0.36074 0.40028 0.04893 H?? 0.36074 0.90028 0.04893 H?? 0.86074 0.40028 0.04893 H?? 0.86074 0.90028 0.04893 And the averaged physical quantities from output file: ? accomulated? this run ?? ekinc :??? 0.00655?? 0.00655 (AU) ?? ekin? :? 216.67593 216.67593 (AU) ?? epot? : -497.28571??? -497.28571 (AU) ?? total energy? : -293.97401??? -293.97401 (AU) ?? temperature?? :??? 0.02392?? 0.02392 (K ) ?? enthalpy? : -274.59255??? -274.59255 (AU) ?? econs : -274.58884??? -274.58884 (AU) ?? pressure? :??? 0.10872?? 0.10872 (Gpa) ?? volume??? : 2851.11076??? 2851.11076 (AU) ? Also, the averaged temperaure and pressure are far away from the target value set in the input file. Could someone please give me some clue? ? Thanks and Regards Lily (PhD candidate) Nanyang Technological University Singapore -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/ffc387db/attachment-0001.htm
[Pw_forum] input for d3.x
Hi! To my understending, vibronic linewidths in any finite system (such as the CO2) cannot have anything to do with anharmonic effects. In an infinite system, the anharmonic contribution to a phonon linewidth is due to the (anharmonic) coupling between a state of interest and a *continuuum* of quasi-degenerate harmonic states. In the symple case of a Raman or IR line, the state of interest is a zone-center (IR or Raman) active mode, while the continuum is made by pairs of acoustic modes of opposite momenta and frequencies whose sum is equal to the frequency of the optic mode. In a molecule, all the harmonic modes are discrete, so that no coupling among them can cause any broadening. SB On Jul 29, 2010, at 2:12 PM, Martin Andersson wrote: > Hi all, > > I was trying to find information on how to use the d3.x program. I have > successully calculated frequencies, ir and raman intensities for my test > system, a CO2 molecule. I would like to try and calculate anharmonic > effects on linewidths using d3.x but can't seem to get it to work. If > anyone could point me in the right direction I would be grateful. > > Thanks, > Martin Andersson, > NanoGeoScience, > University of Copenhagen > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget 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/20100729/b27db98d/attachment-0001.htm
[Pw_forum] Fourier interpolation
Quoting HaoPan : > On each q point I got, the phone frequencies are positive. But after > the Fourier interpolation process, There exist negative frequencies. hard to say what is happening. When you re-generate phonon from the force constant matrix, you should find exactly the same phonon frequencies for the wave-vector grid used to generate force constants in real space. If not, something has gone wrong in the generation of interatomic force constants Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Units of Raman Tensor
Quoting "S. Sanchez" : > My question arises given the fact that the dchi/dr tensor can be obtained as > the third order derivative of the Energy (in units of Ry or Ha) with respect > to the atomic displacement (bohr) and two times the electric field (e/bohr). > > dchi/dr=d^3E/(dr*de1*de2) > where E is the Energy; r the displacement, e1 and e2 the electric fields. I don't have here my notes, but e^2/8\pi (e=electric field) is an energy density, i.e. energy per unit volume, so dchi/dr=d^3E/(dr*de1*de2) has the dimension of r^2. P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Is there a tutorial for generating a PAW pseudopotential
Quoting Haowei Peng : > I am looking for a tutorial about generating a PAW pseudopotential, any > comments? if you find one, please let us know! Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two oxidation states?
Quoting Merlin Meheut : > Said otherwise, I would be very interested in a pseudopotential > transferable from Ni metal to compounds where Ni is ionic. I will > give a try at generating it, but would be very interested in some > hints on this matter. good luck. In my opinion, you should put 3s and 3p semicore states in valence. Ni.pbe-sp-mt_gipaw.UPF does that, by the way, if the naming is correct; Ni.pbe-nd-rrkjus.UPF doesn't Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] EXX error
Quoting Amene Nouri : > : warning #5117: Bad # preprocessor line not sure why this message is issued, but it is harmless > iotk_stream.spp(54): warning #6843: A dummy argument with an explicit > INTENT(OUT) declaration is not given an explicit value.?? [VAL] > subroutine as above > from? read_namelists? : error #??? 19 > ? reading namelist system I don't see the message EXPERIMENTAL VERSION WITH EXACT EXCHANGE You are likely running the non-EXX version with EXX input data. > Another problem is that I want to use openmp. you need to compile with openmp enabled. For recent versions: ./configure --enable-openmp should do the job P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] input for d3.x
Quoting Martin Andersson : > I was trying to find information on how to use the d3.x program see examples/example14. There isn't much more than this available Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Temperature and Pressure control in FPMD simulation
Quoting Lily Anh : ?? > ??? calculation ='fpmd' this is old and has been replaced by 'cp'. P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] input for d3.x
Hi all, I was trying to find information on how to use the d3.x program. I have successully calculated frequencies, ir and raman intensities for my test system, a CO2 molecule. I would like to try and calculate anharmonic effects on linewidths using d3.x but can't seem to get it to work. If anyone could point me in the right direction I would be grateful. Thanks, Martin Andersson, NanoGeoScience, University of Copenhagen
[Pw_forum] Fourier interpolation
Dear Hao, > The kpoint grid I chose is 60*60*60. I suppose you vast time with such kind incredibly large k-mesh. Try increasing nq's for phonon calculations (ph.in). Play around cutoff energy and the threshold parameter for phonons. What is the accuracy of your q2r.x (FFT) run? Bests, 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: HaoPan To: pw_forum at pwscf.org Sent: Thu, July 29, 2010 9:49:32 PM Subject: [Pw_forum] Fourier interpolation Dear Baroni, The kpoint grid I chose is 60*60*60. nk1=60, nk2=60, nk3=60, I think that is fine enough. Because the q point grid is just 6*6*6. For metal, the frequencies of the gamma point are alway not zero (some small negative value) . Some may cause the frequencies around the gamma point negative. But even all q points I got are positive, there exit negative frequencies after the matdyn.x calculation. I don't know why. Sincerely, Pan Hao Tulane University the kpoint grid you are using may be too coarse dynamical matrices in metals are indeed smooth functions of k, unless you have Kohn anomalies SB On Jul 28, 2010, at 5:33 PM, HaoPan wrote: > Hi, everyone, > > On each q point I got, the phone frequencies are positive. But after the >Fourier interpolation process, There > exist negative frequencies. I check the some special q points using ph.x, > there >are no negative frequencies. I > know the dynamical matrices for metal are not smooth function of q, but how > do >I fix it to get the right > dispersion curves? Thanks a lot. > > Sincerely, > Pan Hao > Tulane University ___ > 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/20100729/68ff7557/attachment.htm
[Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two oxidation states?
Dear Ari, Thank you very much for your answer. I was indeed able to use this pseudopotential. The problem is, for Ni metal, the pressure converges at about -275kbar for the experimental structure, which is rather large and different from the other pseudopotential available, Ni.pbe-nd-rrkjus.UPF (which gives around +5kbars). My guess is that this is related to the configuration: the "Ni2+" configuration used in Ni.pbe-sp-mt_gipaw.UPF is adapted to computation of NiO or other compounds with Ni ion, but not to Ni metal, whereas Ni.pbe-nd-rrkjus.UPF takes the 4s1 3d9 neutral configuration. Said otherwise, I would be very interrested in a pseudopotential transferable from Ni metal to compounds where Ni is ionic. I will give a try at generating it, but would be very interrested in some hints on this matter. Thanks again, Merlin Meheut Le 28/07/2010 12:16, Ari P Seitsonen a ?crit : > > Dear Merlin, > > You can either > > 1) remove the whole GIPAW part from the pseudo potential, > 2) modify the pseudo potential file: > > >0.100E+00 > > > and > > > 0.1 > > > The version 4.1.2 of the code wants an integer in the latter case, > so you can modify the "0.1" into "1", > > 3) or you modify the source code in Modules/read_upf_v1.f90 so that > it accepts this syntax also. > > Sorry for the confusion (I am partially guilty for it). Please tell > if this doesn't solve your problem. > > Greetings from Zurich, > >apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Physikalisch-Chemisches Institut der Universitaet Zuerich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > On Wed, 28 Jul 2010, Merlin Meheut wrote: > >> Dear PWSCF users, >> >> I would like to compute fcc Nickel metal using the pseudopotential >> Ni.pbe-sp-mt_gipaw.UPF, available on your website. >> I do not need the GIPAW part, but I have been said that this should >> not be >> an issue. However, using an input very >> similar to example02, the calculation fails by "not recognizing the >> pseudo": >> >> --- >> %%% >> >> %%% >> from read_pseudo_gipaw : error # 1 >> UPF/GIPAW in unknown format >> %% >> >> >> >> stopping ... >> >> >> I use Quantum Espresso version 4.1.2. >> >> Below is my input file (which works with pseudo Ni.pbe-nd-rrkjus.UPF) : >> >> &control >>disk_io = 'default' , >> pseudo_dir = '$PBS_O_WORKDIR', >> outdir = '/tmpdir/$PBS_O_LOGNAME/', >> tprnfor= .true., >> tstress= .true., >> calculation= 'scf' >> prefix = 'ni', >> verbosity = 'high', >> / >> &system >> ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, >> nspin=2, >> starting_magnetization(1)=0.5, >> degauss=0.02, >> smearing='mp', >> occupations='smearing', >> ecutwfc =27.0 >> ecutrho =300.0 >> / >> &electrons >> conv_thr = 1.0d-8 >> mixing_beta = 0.7 >> / >> ATOMIC_SPECIES >> Ni 58.6934 Ni.pbe-sp-mt_gipaw.UPF >> ATOMIC_POSITIONS >> Ni 0.00 0.00 0.00 >> K_POINTS AUTOMATIC >> 8 8 8 1 1 1 >> >> Thanks for any help, >> >> Merlin Meheut >> >> -- >> Merlin M?heut >> Maitre de conf?rences LMTG- Universit? Paul Sabatier Toulouse 3 >> 14 avenue Edoaurd Belin >> 31400 Toulouse >> tel: (+33)5 61 33 26 21 >> Fax: (+33) 5 61 33 25 60 >> Mobile: (+33) 6 34 67 57 02 >> >> >> > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Merlin M?heut Maitre de conf?rences LMTG- Universit? Paul Sabatier Toulouse 3 14 avenue Edoaurd Belin 31400 Toulouse tel: (+33)5 61 33 26 21 Fax: (+33) 5 61 33 25 60 Mobile: (+33) 6 34 67 57 02 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/005ddc8d/attachment.htm
[Pw_forum] problem with vc-relax
Dear All, I have improved the cutoff energy (30 Ry) and used C.pbe-rrkjus.UPF. All calculations of graphite and graphene were successful for damp and bfgs dynamics. Thank you very much for your kind help! -- Best wishes, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/8806d73b/attachment.htm
[Pw_forum] Full relativistic pseudopotential for Fe (Iron)
Dear all, Somebody has a full relativistic pesudopotential for Sc-Zn serie? -- Best regards, -- Juan M. Lopez Encarnacion Research associate, Institute of Physics, Universidad Aut?noma de Santo Domingo, Dominican Republic Graduate Student Doctoral Program in Chemical Physics, University of Puerto Rico, Rio Piedras Campus P.O.Box 23343 San Juan, PR 00931-3343 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/50011d0d/attachment.htm
[Pw_forum] Full relativistic pseudopotential for Fe (Iron)
Dear all, Somebody has a full relativistic pseudopotential for Fe? -- Best regards, -- Juan M. Lopez Encarnacion Research associate, Institute of Physics, Universidad Aut?noma de Santo Domingo, Dominican Republic Graduate Student Doctoral Program in Chemical Physics, University of Puerto Rico, Rio Piedras Campus P.O.Box 23343 San Juan, PR 00931-3343 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/30ffe2b5/attachment.htm
[Pw_forum] My Research
Dear QE users ?I am very new in the use of QE and I need to know all what exactly QE can do ?for compounds comprising of many elements?e.g. NaAlSi3O8 (like optical properties, elastic properties or structural properties e.t.c.) so that i can channel my research and devote my studies on that. Please i wil appreciate ur quick and favourable reply. ? Musari Abolore University Of Agriculture Nigeria -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/015a7259/attachment.htm
[Pw_forum] My Research
Dear Bayo, From: bayo mus > I am very new in the use of QE Welcome! >and I need to know all what exactly QE can do for compounds comprising of >many >elements e.g. >NaAlSi3O8 (like optical properties, elastic properties or >structural properties e.t.c.) so that i can channel >my research and devote my >studies on that. Please i wil appreciate ur quick and favourable reply. Please read the User Guide in /Doc of your QE distribution, then download examples-tar from QE website, then try and fail. First try simple and well known systems to understand what and how you are doing. This will save time, too. Bests, 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/efca400a/attachment-0001.htm
[Pw_forum] EXX error
Hello all ? after "make clean" I added the option to -DEXX to DFLAGS and the " make all " I recieved the followig warrnings during compile: .. : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line iotk_stream.spp(54): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value.?? [VAL] subroutine iotk_stream_read_LOGICAL1(unit,header,val,setpos,getpos,noval,ierr) -^ iotk_stream.spp(54): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value.?? [VAL] subroutine iotk_stream_read_INTEGER1(unit,header,val,setpos,getpos,noval,ierr) -^ iotk_stream.spp(54): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value.?? [VAL] subroutine iotk_stream_read_REAL1(unit,header,val,setpos,getpos,noval,ierr) --^ iotk_stream.spp(54): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value.?? [VAL] subroutine iotk_stream_read_REAL2(unit,header,val,setpos,getpos,noval,ierr) --^ iotk_stream.spp(54): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value.?? [VAL] subroutine iotk_stream_read_COMPLEX1(unit,header,val,setpos,getpos,noval,ierr) -^ iotk_stream.spp(54): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value.?? [VAL] subroutine iotk_stream_read_COMPLEX2(unit,header,val,setpos,getpos,noval,ierr) -^ iotk_stream.spp(54): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value.?? [VAL] subroutine iotk_stream_read_CHARACTER1(unit,header,val,setpos,getpos,noval,ierr) ---^ : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line : warning #5117: Bad # preprocessor line ar: creating libiotk.a ar: creating libqemod.a ar: creating mglib.a ar: creating clib.a ar: creating flib.a ar: creating ptools.a ar: creating libee.a ar: creating libpw.a ar: creating libph.a ar: creating libcp.a ar: creating minpacklib.a ar: creating libpw4gww.a .. The run the rests the results were not very different from resources. ? But the example EXX-example: it did not run for example the output?? was: Program PWSCF v.4.2??? starts on 29Jul2010 at 12:51:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ? URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) =? 4 Max angular momentum in pseudopotentials (lmaxx) =? 3 Waiting for input... ?%%% from? read_namelists? : error #??? 19 ? reading namelist system ?%%% stopping ... .. ? Another problem is that I want to use openmp. I set PARA-PREFIX env OMP_NUM_THREADS=2 as is in the userguid, but just one of cores is used. What the problem is? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/c936bb8b/attachment.htm
