[Pw_forum] Wannier BandStructure
Dear Tommaso, for Wannier90-related questions, please use the dedicated mailing list as explained here: http://www.wannier.org/forum.html For your question, I suggest that you first check the most updated tutorial in http://www.wannier.org/doc/tutorial.pdf (should be example 11) together with the example files in the examples/ subfolder of the Wannier90 package. This should probably help you solving your problem (most probably you just defined the kpoint_path block, but did not write anything in it - in case of doubt, see also the very exhaustive documentation http://www.wannier.org/doc/user_guide.pdf). If you still encounter problems, please post any further question on the Wannier mailing list. Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 07/23/2014 07:18 PM, Tommaso Francese wrote: > Dear all Wannier Users, > i'm beginner with Wannier90 computational method. So, it might be a > stupid question, but when i try to follow the > http://www.wannier.org/cecam07/tutorial_cecam.pdf, i'm able to do the > first part (Silicon Valence Bands), until the XcrysDen file > generation; but the next (Valence + Conduction State), following the > tutorial fails, and the silicon.werr warns me as follow: > > Wannier90: Execution started on 23Jul2014 at 19:08:27 > Exiting... > A bandstructure plot has been requested but there is no kpoint_path block > > Can you help me? > > I added the two strings as suggested in the tutorial, but it doesn't work. > > Thanks in advance for every tips, > Best, > Tommaso. > Universit? C? Foscari di Venezia > > > ___ > 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/20140723/086794f2/attachment.html
[Pw_forum] Wannier BandStructure
Dear all Wannier Users, i?m beginner with Wannier90 computational method. So, it might be a stupid question, but when i try to follow the http://www.wannier.org/cecam07/tutorial_cecam.pdf, i?m able to do the first part (Silicon Valence Bands), until the XcrysDen file generation; but the next (Valence + Conduction State), following the tutorial fails, and the silicon.werr warns me as follow: Wannier90: Execution started on 23Jul2014 at 19:08:27 Exiting... A bandstructure plot has been requested but there is no kpoint_path block Can you help me? I added the two strings as suggested in the tutorial, but it doesn?t work. Thanks in advance for every tips, Best, Tommaso. Universit? C? Foscari di Venezia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/04a591c8/attachment.html
[Pw_forum] electric field and ferromagnetic system
On Tue, 2014-07-22 at 14:46 -0400, Nossa, Javier wrote:
> I am trying to combine LSDA+U and electric field calculation in
> parallel.
I am not sure that LSDA+U and electric field are supposed to work
together (parallel execution shouldn't be an issue). In any case,
even without U, calculations under electric fields may be difficult
to converge. In the provided example, one performs first a calculation
at zero field, followed by one at finite field restarting from data
of the previous one
P.
> I am getting the following error:
> %%
>
> Error in routine c_phase_field (9):
> error in zgetrf
> %
> %
>
>
> stopping ...
>
>
>
>
> I do not know what it means.
> I did the LSDA+U without problem, so I wonder if PWSCF has the
> capability to do LSDA+U + Electric field in parallel or not.
>
>
> Here is a my input file:
>
>
>
> calculation='scf'
> restart_mode='from_scratch',
> prefix='NiO2',
> lelfield=.true.,
> nberrycyc=10
> /
>
> ibrav= 0,
> celldm(1)=5.60,
> nat= 2, ntyp= 2,
> ecutwfc = 50.0,
> occupations='fixed',
> degauss = 0.00
> nspin=2,
> tot_magnetization= 2.0,
> lda_plus_u = .true.,
> Hubbard_U(1)=8
> /
>
> diagonalization='david',
> conv_thr = 1.0d-8,
> mixing_beta = 0.5,
> efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0
> /
> CELL_PARAMETERS cubic
> 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.0
> ATOMIC_SPECIES
> Ni 58.6934 Ni.pbe-n-kjpaw_psl.0.1.UPF
> O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS {crystal}
> Ni 0 0 0
> O 0.5 0.5 0.5
> K_POINTS {automatic}
> 6 6 6 0 0 0
>
>
>
>
> Please find attached the output error file
>
>
>
>
>
>
> Thank you very much for your help.
>
>
>
>
> --
> With best regards,
> Javier Francisco Nossa
>
>
> Postdoc at Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Road, N.W.
> Washington, DC 20015-1305
> Tel.: 1.240.476.3993
> E-mail: jnossa at carnegiescience.edu
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] QE on Xeon Phi : Execution Issue
http://goo.gl/1wk0 > College of Science & Technology, Temple University, Philadelphia PA, USA > International Centre for Theoretical Physics, Trieste. Italy. > > ___ > 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/20140723/637a938a/attachment.html
[Pw_forum] Relativistic GW calculations
Thank you very much for your answer. Valentina Cantatore 2014-07-23 14:08 GMT+02:00 Paolo Giannozzi : > On Wed, 2014-07-23 at 11:36 +0200, Valentina Cantatore wrote: > > > I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3 > > perovskite. > > I don't think fully relativistic GW is implemented > > P. > > > I'm using full relativistic pseudopotentials (such as > > Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF) but I have some troubles in how to > > run calculations. > > > > > > According to the GWL manual I need to run a scf calculation (or nscf > > one) using a Gamma-only sampling. But, if I want to use a full > > relativistic pseudopotential I need to use noncolin and lspinorb > > right. Obviously, as the scf run starts I get the error "gamma_only > > and noncolin not allowed". > > > > > > How can I overcome this problem and run the full relativistic GW > > calculations? > > > > > > Thank you for your kind answer. > > > > > > Valentina Cantatore > > PostDoc Researcher at DISIT > > Universit? del Piemonte Orientale, Alessandria, Italy > > > > ___ > > 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/2ac8839d/attachment.html
[Pw_forum] fixed magnetization to check stoner criterion
Hi @ all!
Unfortunately I couldn't find anything on this topic with google, so I
have to ask here:
Currently, I try to test the stoner criterion for the Al5Fe2 system and
therefore I set
*/"constrained_magnetization = 'total', fixed_magnetization(3) = i,
lambda = 1.d0"/*
where i = {0.0 .. 2.2}. This setup will first of all tell me in the
output file that I have to
set *nspin = 4*, setting it to sth. else won't work, I already tested.
Now the problem is
none of these calculations will converge doing max. 100 iterations. Even
if I set
*lambda =**0.1*, there's no big change as you can see in the output files.
Further, the documentation tells me:
a) for LDA potentials use *tot_magnetization*, --> mine is GGA, so stay
with *contrained_mag**...*
b) if I used *tot_magnetization* then I shouldn't use
*starting_magnetization*, so maybe this
could help? But to what number should I set it, because for every atom
in my cell it will
become different during the iterations.
Unfortunately, no one in my institut ever did such calculations before
and I am
myself still a total beginner with pwscf, so pls excuse if the question
is stupid :).
Thanks a lot in advance!
Best regards from Germany,
Rene Wirnata
--
Attachements see here:
https://www.dropbox.com/sh/zxr7phpxdngo0zl/AABWJEqMog7eawxvTec9FH7pa
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[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
Dear Ashkan, Yes you are correct. But I want to study magnetic properties. I use FIREFLY 8.1.0. But it doesn't fit for magnetic properties. Could you suggest any software for studying magnetic properties of molecules? WIEN2K is very slow I guess. Regards, On Wed, Jul 23, 2014 at 2:57 PM, ashkan shekaari wrote: > Dear Siddheshwar > > for dealing with molecules , i suggest gaussian code g09 . > > for the optical properties , espresso is very weak and i suggest > again gaussian g09 or wien2k . > > -- > Best wishes > Ashkan Shekaari > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/f048efd5/attachment.html
[Pw_forum] QE on Xeon Phi : Execution Issue
Dear Nisha, The page that you mentioned refers to the use of QE using the Automatic Offload mode of Intel MKL. On my experience, this mode is not efficient, with the exception of only a few cases where the size of matrices involved in QE is huge. At present, there is an effort aimed to release a version of QE that can take more advantage from the offload on the MIC cards. I hope that this version will be released soon after the summer. An alternative to the offload is the native mode. You can compile QE natively on the MIC architecture simply adding the -mmic flag to the intel compiler (and linking properly the MKL). Best, Fabio - Messaggio originale - > Da: "Nisha Agrawal" > A: "PWSCF Forum" > Inviato: Mercoled?, 23 luglio 2014 14:02:28 > Oggetto: [Pw_forum] QE on Xeon Phi : Execution Issue > > > > Hi, > > > I setup the quantum espresso Intel Xeon Phi version using the > instruction provided in the following link > > https://software.intel.com/en-us/articles/quantum-espresso-for-intel-xeon-phi-coprocessor > > > However when I was running, its not getting offloaded to Intel Xeon > PHI , following is the script I am using > to run QE MIC version. Please let me know If I missed something which > is required to set or doing somthing > wrong. > > > --- > > source /home/opt/ICS-2013.1.039-intel64/bin/compilervars.sh intel64 > source /home/opt/ICS-2013.1.039-intel64/mkl/bin/mklvars.sh intel64 > source /home/opt/ICS-2013.1.039-intel64/impi/ > 4.1.2.040/bin64/mpivars.sh > > > > > export MKL_MIC_ENABLE=1 > export MKL_DYNAMIC=false > export MKL_MIC_DISABLE_HOST_FALLBACK=1 > export MIC_LD_LIBRARY_PATH=$MKLROOT/lib/mic:$MIC_LD_LIBRARY_PATH > > > export OFFLOAD_DEVICES=0 > > > > > export I_MPI_FALLBACK_DEVICE=disable > export I_MPI_PIN=disable > export I_MPI_DEBUG=5 > > > > > export MKL_MIC_ZGEMM_AA_M_MIN=500 > export MKL_MIC_ZGEMM_AA_N_MIN=500 > export MKL_MIC_ZGEMM_AA_K_MIN=500 > export MKL_MIC_THRESHOLDS_ZGEMM=500,500,500 > > > > > export OFFLOAD_REPORT=2 > mpirun -np 8 -perhost 4 ./espresso-5.0.2/bin/pw.x -in ./BN.in 2>&1 | > tee test.log > > > > - > --- > > > > > "Apologizing does not mean that you are wrong and the other one is > right... > It simply means that you value the relationship much more than your > ego.." > > > On Mon, Jul 14, 2014 at 8:16 PM, Axel Kohlmeyer < akohlmey at gmail.com > > wrote: > > > > On Mon, Jul 14, 2014 at 9:34 AM, Eduardo Menendez < > eariel99 at gmail.com > wrote: > > Thank you Axel. Your advise rises another doubt. Can we get the > > maximum > > performance from a highly clocked CPU? > > I used to consider that the the fastest CPUs were too fast for the > > memory > > access, resulting in bottlenecks. Of couse it depends on cache > > size. > > your concern is justified, but the situation is more complex these > days. highly clocked CPUs have less cores and thus receive a larger > share of the available memory bandwidth and the highest clocked > inter-CPU and memory bus is only available for a subset of the CPUs. > now you have an optimization problem that has to consider the strong > scaling (or lack thereof) of the code in question as an additional > input parameter. > > to give an example: we purchased at the same time dual socket nodes > that had the same mainboard, but either 2x 3.5GHz quad-core or 2x > 2.8GHz hex-core. the 3.5GHz was the fastest clock available at the > time. for classical MD, i get better performance out of the 12-core > nodes, for plane-wave DFT i get about the same performance out of > both, for CP2k i get better performance with the 8-core (in fact, > CP2k > runs fastest on the 12-core with using only 8 cores). now, the cost > of > the 2.8GHz CPUs is significantly lower, so that is why we procured > the > majority of the cluster with those. but we do have applications that > scale less than CP2k or are serial, but require high per-core memory > bandwidth, so we got a few of the 3.5GHz ones, too (and since they > are > already expensive we filled them with RAM as much as it doesn't > result > in underclocking of the memory bus; and in turn we put "only" > 1GB/core > into the 12-core nodes). > > so it all boils down to finding the right balance and adjusting it to > the application mix that you are running. last time i checked the > intel spec sheets, it looked as if the best deal was to be had for > CPUs with the second largest number of CPU cores and as high a clock > as required to have the full memory bus speed. that will also keep > the > heat in check, as the highest clocked CPUs usually have a much higher > TDP (>50% more) and that is just a much larger demand on cooling and > power and will incur
[Pw_forum] electron phonon coupling --> scattering rate
Hi all, I am hoping to use QE to calculate the scattering rate due to electron-phonon interactions. I have followed the tutorial wihch calculates gamma and lambda but would like to know how to use the electron-phonon matrix elements and Fermi's Golden Rule to calculate the scattering rate, similarly to below. Is there any functionality in QE that allows for this? http://journals.aps.org/prb/pdf/10.1103/PhysRevB.87.115418 If anybody would be kind enough to help me with any part of this problem I'd be very grateful. Many thanks, -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/c7e4c2ee/attachment.html
[Pw_forum] Matdyn.x Output File formating
Hello all, I am trying to plot isosurfaces of the phonon frequencies of specific branches using Matlab. However, matlab requires a different file format than what Quantum Espresso gives by default. Basically I am looking for matdyn.x to output just the q-point positions followed by the frequency data in THz, both in *scientific format*. Right now QE5.1 does not do this for me, the frequency data is in 1/cm and the q-points are in some other decimal format. Any insight would be appreciated. Best Regards, Cameron Foss -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/31e4adca/attachment.html
[Pw_forum] Relativistic GW calculations
On Wed, 2014-07-23 at 11:36 +0200, Valentina Cantatore wrote: > I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3 > perovskite. I don't think fully relativistic GW is implemented P. > I'm using full relativistic pseudopotentials (such as > Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF) but I have some troubles in how to > run calculations. > > > According to the GWL manual I need to run a scf calculation (or nscf > one) using a Gamma-only sampling. But, if I want to use a full > relativistic pseudopotential I need to use noncolin and lspinorb > right. Obviously, as the scf run starts I get the error "gamma_only > and noncolin not allowed". > > > How can I overcome this problem and run the full relativistic GW > calculations? > > > Thank you for your kind answer. > > > Valentina Cantatore > PostDoc Researcher at DISIT > Universit? del Piemonte Orientale, Alessandria, Italy > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
Dear Siddheshwar for dealing with molecules , i suggest gaussian code g09 . for the optical properties , espresso is very weak and i suggest again gaussian g09 or wien2k . -- Best wishes Ashkan Shekaari
[Pw_forum] K UPP PBE
Thank you Mehmet. This PP must be in the QE page... 2014-07-23 12:52 GMT-03:00 Mehmet Topsakal : > Dear Alexander, > > You can find K-PBE US here : http://www.physics.rutgers.edu/gbrv/ > > > On Wed, Jul 23, 2014 at 10:48 AM, Alexander Martins < > alex.msilva08 at gmail.com> wrote: > >> Hi, >> I need a Vanderbilt UPP/PBE for K atom. I've already download the last >> Vanderbilt code(2006) but I did not compile with gfortran. Someone could >> send me this UPP? >> >> Thanks, >> >> Alexander. >> Em 23/07/2014 11:51, "Valentina Cantatore" >> escreveu: >> >> Thank you very much for your answer. >> >> Valentina Cantatore >> >> >> 2014-07-23 14:08 GMT+02:00 Paolo Giannozzi : >> >> On Wed, 2014-07-23 at 11:36 +0200, Valentina Cantatore wrote: >>> >>> > I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3 >>> > perovskite. >>> >>> I don't think fully relativistic GW is implemented >>> >>> P. >>> >>> > I'm using full relativistic pseudopotentials (such as >>> > Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF) but I have some troubles in how to >>> > run calculations. >>> > >>> > >>> > According to the GWL manual I need to run a scf calculation (or nscf >>> > one) using a Gamma-only sampling. But, if I want to use a full >>> > relativistic pseudopotential I need to use noncolin and lspinorb >>> > right. Obviously, as the scf run starts I get the error "gamma_only >>> > and noncolin not allowed". >>> > >>> > >>> > How can I overcome this problem and run the full relativistic GW >>> > calculations? >>> > >>> > >>> > Thank you for your kind answer. >>> > >>> > >>> > Valentina Cantatore >>> > PostDoc Researcher at DISIT >>> > Universit? del Piemonte Orientale, Alessandria, Italy >>> > >>> > ___ >>> > 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 >> >> >> >> ___ >> 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 >> > > > > -- > Mehmet Topsakal > Chemical Engineering and Materials Science, > University of Minnesota, Postdoctoral Associate, > www.researchgate.net/profile/Mehmet_Topsakal > > ___ > 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/20140723/583df45f/attachment.html
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
Dear Lorenzo, yes what you suggested is correct. Only one point I need to clarify here. The power consumption per R-Pi board is 4 watts. Regarding network switch, yes we need one. But overall what you said is right. It is better to buy a desktop than building R-Pi cluster. I am planning for a refurbished or used one IBM server with Intel Xeon either quad core or 2 quad cores and 8 GB RAM. How much HDD would be good? Regards, On Wed, Jul 23, 2014 at 1:38 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > > On 07/23/2014 08:55 AM, siddheshwar chopra wrote: > > Ashkan how about studying molecules with QE? As far as I read, we use > > 1x1x1 k-point (Gamma) only for studying them. Please give your > > comments on molecule study. Say I need to study magnetic, optical and > > DOS of molecules. Then is my system sufficient? > > I would recommend to use the same money to buy a powerful desktop > machine instead. The ARM1176 cpu used in the Raspberry Pi is not > particularly suited for floating-point arithmetic (even if it does > include hardware floating point). You also have to factor in the slow > network hardware, and the maintenance nightmare that it would be to keep > such a cluster running. > > Buying 10 RPi would cost ~ 230?, to which you have to add 10 USB power > and micro usb cables and the network cables and some kind of network > switch. I would say around 350? for 20 extremely slow cores. With the > same money you can probably grab special offer desktop from Dell with > only 4 cores, but each 4 times faster. > > cheers > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/ad46c5d4/attachment.html
[Pw_forum] K UPP PBE
Hi, I need a Vanderbilt UPP/PBE for K atom. I've already download the last Vanderbilt code(2006) but I did not compile with gfortran. Someone could send me this UPP? Thanks, Alexander. Em 23/07/2014 11:51, "Valentina Cantatore" escreveu: Thank you very much for your answer. Valentina Cantatore 2014-07-23 14:08 GMT+02:00 Paolo Giannozzi : On Wed, 2014-07-23 at 11:36 +0200, Valentina Cantatore wrote: > > > I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3 > > perovskite. > > I don't think fully relativistic GW is implemented > > P. > > > I'm using full relativistic pseudopotentials (such as > > Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF) but I have some troubles in how to > > run calculations. > > > > > > According to the GWL manual I need to run a scf calculation (or nscf > > one) using a Gamma-only sampling. But, if I want to use a full > > relativistic pseudopotential I need to use noncolin and lspinorb > > right. Obviously, as the scf run starts I get the error "gamma_only > > and noncolin not allowed". > > > > > > How can I overcome this problem and run the full relativistic GW > > calculations? > > > > > > Thank you for your kind answer. > > > > > > Valentina Cantatore > > PostDoc Researcher at DISIT > > Universit? del Piemonte Orientale, Alessandria, Italy > > > > ___ > > 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 ___ 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/20140723/58d90379/attachment.html
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
Dear Ashkan, Thats really sad news for me. :( I was planning to build a raspberry pi cluster (with 512MB RAM on each board) for QE. But now it seems I might waste my money making it. Ashkan how about studying molecules with QE? As far as I read, we use 1x1x1 k-point (Gamma) only for studying them. Please give your comments on molecule study. Say I need to study magnetic, optical and DOS of molecules. Then is my system sufficient? Regards, On Wed, Jul 23, 2014 at 11:39 AM, ashkan shekaari wrote: > dear Siddheshwar > i ran with 1,2, 8, 32, 48, 120 cores , but all had the same failed result. > > On 7/23/14, siddheshwar chopra wrote: > > Dear Ashkan, > > I don't know if I am correct, but you could try reducing the number of > > cores. This way I guess you will have more RAM to be used per core. > > > > Regards, > > > > > > On Wed, Jul 23, 2014 at 10:47 AM, ashkan shekaari > > wrote: > > > >> dear siddheshwar > >> > >> i ran a supercell system made of 48 atoms on a computer server with > >> 120 cores and 6 GB of RAM , but it didn't work . my calculations > >> failed , it needs more than 6 GB of RAM . > >> > >> On 7/23/14, siddheshwar chopra wrote: > >> > Dear Ashkan, > >> > How much large RAM do you mean? Is it 4GB in total or more? I can add > >> > another 2GB hence. > >> > > >> > Regards, > >> > > >> > > >> > On Wed, Jul 23, 2014 at 6:50 AM, ashkan shekaari > >> > wrote: > >> > > >> >> yes , but you can not run any supercell calculations or defected > >> >> systems > >> >> . > >> >> > >> >> for these calculations you should have a large amount of memory (RAM) > >> >> . > >> >> > >> >> On 7/22/14, siddheshwar chopra wrote: > >> >> > Dear Users, > >> >> > I am new to QE and really need an estimate about the computational > >> >> > resources needed to run magnetic, phonon, optical and band > structure > >> >> > calculations for light, medium and heavy atoms of around 60 atoms > >> >> > supercell. I currently have a dual core 2.7 GHz processor with 2GB > >> RAM, > >> >> > HDD=250GB. Please suggest me so that I can run calculations without > >> any > >> >> > memory of processor issues. > >> >> > I have Windows XP and also Linux mint installed on the same > machine. > >> >> > I > >> >> have > >> >> > also increased the virtual memory per partition. > >> >> > I also now how to make an external USB drive work as system RAM. > >> >> > Will > >> >> that > >> >> > help me? > >> >> > > >> >> > Kind Regards, > >> >> > > >> >> > -- > >> >> > *Dr. Siddheshwar chopra,* > >> >> > > >> >> > > >> >> > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > >> >> > *Amity University, Noida, India.* > >> >> > > >> >> > >> >> > >> >> -- > >> >> Best wishes > >> >> Ashkan Shekaari > >> >> ___ > >> >> Pw_forum mailing list > >> >> Pw_forum at pwscf.org > >> >> http://pwscf.org/mailman/listinfo/pw_forum > >> >> > >> > > >> > > >> > > >> > -- > >> > *Dr. Siddheshwar chopra,* > >> > > >> > > >> > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > >> > *Amity University, Noida, India.* > >> > > >> > >> > >> -- > >> Best wishes > >> Ashkan Shekaari > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > > > > > > > -- > > *Dr. Siddheshwar chopra,* > > > > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > > *Amity University, Noida, India.* > > > > > -- > Best wishes > Ashkan Shekaari > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/4a9e1b4f/attachment.html
[Pw_forum] Relativistic GW calculations
Hi everyone! I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3 perovskite. I'm using full relativistic pseudopotentials (such as Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF>) but I have some troubles in how to run calculations. According to the GWL manual I need to run a scf calculation (or nscf one) using a Gamma-only sampling. But, if I want to use a full relativistic pseudopotential I need to use noncolin and lspinorb right. Obviously, as the scf run starts I get the error "gamma_only and noncolin not allowed". How can I overcome this problem and run the full relativistic GW calculations? Thank you for your kind answer. Valentina Cantatore PostDoc Researcher at DISIT Universit? del Piemonte Orientale, Alessandria, Italy -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/3064f90d/attachment.html
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
Dear Ashkan, I don't know if I am correct, but you could try reducing the number of cores. This way I guess you will have more RAM to be used per core. Regards, On Wed, Jul 23, 2014 at 10:47 AM, ashkan shekaari wrote: > dear siddheshwar > > i ran a supercell system made of 48 atoms on a computer server with > 120 cores and 6 GB of RAM , but it didn't work . my calculations > failed , it needs more than 6 GB of RAM . > > On 7/23/14, siddheshwar chopra wrote: > > Dear Ashkan, > > How much large RAM do you mean? Is it 4GB in total or more? I can add > > another 2GB hence. > > > > Regards, > > > > > > On Wed, Jul 23, 2014 at 6:50 AM, ashkan shekaari > > wrote: > > > >> yes , but you can not run any supercell calculations or defected systems > >> . > >> > >> for these calculations you should have a large amount of memory (RAM) . > >> > >> On 7/22/14, siddheshwar chopra wrote: > >> > Dear Users, > >> > I am new to QE and really need an estimate about the computational > >> > resources needed to run magnetic, phonon, optical and band structure > >> > calculations for light, medium and heavy atoms of around 60 atoms > >> > supercell. I currently have a dual core 2.7 GHz processor with 2GB > RAM, > >> > HDD=250GB. Please suggest me so that I can run calculations without > any > >> > memory of processor issues. > >> > I have Windows XP and also Linux mint installed on the same machine. I > >> have > >> > also increased the virtual memory per partition. > >> > I also now how to make an external USB drive work as system RAM. Will > >> that > >> > help me? > >> > > >> > Kind Regards, > >> > > >> > -- > >> > *Dr. Siddheshwar chopra,* > >> > > >> > > >> > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > >> > *Amity University, Noida, India.* > >> > > >> > >> > >> -- > >> Best wishes > >> Ashkan Shekaari > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > > > > > > > -- > > *Dr. Siddheshwar chopra,* > > > > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > > *Amity University, Noida, India.* > > > > > -- > Best wishes > Ashkan Shekaari > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/6334101c/attachment.html
[Pw_forum] K UPP PBE
Dear Alexander, You can find K-PBE US here : http://www.physics.rutgers.edu/gbrv/ On Wed, Jul 23, 2014 at 10:48 AM, Alexander Martins wrote: > Hi, > I need a Vanderbilt UPP/PBE for K atom. I've already download the last > Vanderbilt code(2006) but I did not compile with gfortran. Someone could > send me this UPP? > > Thanks, > > Alexander. > Em 23/07/2014 11:51, "Valentina Cantatore" > escreveu: > > Thank you very much for your answer. > > Valentina Cantatore > > > 2014-07-23 14:08 GMT+02:00 Paolo Giannozzi : > > On Wed, 2014-07-23 at 11:36 +0200, Valentina Cantatore wrote: >> >> > I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3 >> > perovskite. >> >> I don't think fully relativistic GW is implemented >> >> P. >> >> > I'm using full relativistic pseudopotentials (such as >> > Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF) but I have some troubles in how to >> > run calculations. >> > >> > >> > According to the GWL manual I need to run a scf calculation (or nscf >> > one) using a Gamma-only sampling. But, if I want to use a full >> > relativistic pseudopotential I need to use noncolin and lspinorb >> > right. Obviously, as the scf run starts I get the error "gamma_only >> > and noncolin not allowed". >> > >> > >> > How can I overcome this problem and run the full relativistic GW >> > calculations? >> > >> > >> > Thank you for your kind answer. >> > >> > >> > Valentina Cantatore >> > PostDoc Researcher at DISIT >> > Universit? del Piemonte Orientale, Alessandria, Italy >> > >> > ___ >> > 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 > > > > ___ > 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 > -- Mehmet Topsakal Chemical Engineering and Materials Science, University of Minnesota, Postdoctoral Associate, www.researchgate.net/profile/Mehmet_Topsakal -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/5f9fcd91/attachment.html
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
dear Siddheshwar i ran with 1,2, 8, 32, 48, 120 cores , but all had the same failed result. On 7/23/14, siddheshwar chopra wrote: > Dear Ashkan, > I don't know if I am correct, but you could try reducing the number of > cores. This way I guess you will have more RAM to be used per core. > > Regards, > > > On Wed, Jul 23, 2014 at 10:47 AM, ashkan shekaari > wrote: > >> dear siddheshwar >> >> i ran a supercell system made of 48 atoms on a computer server with >> 120 cores and 6 GB of RAM , but it didn't work . my calculations >> failed , it needs more than 6 GB of RAM . >> >> On 7/23/14, siddheshwar chopra wrote: >> > Dear Ashkan, >> > How much large RAM do you mean? Is it 4GB in total or more? I can add >> > another 2GB hence. >> > >> > Regards, >> > >> > >> > On Wed, Jul 23, 2014 at 6:50 AM, ashkan shekaari >> > wrote: >> > >> >> yes , but you can not run any supercell calculations or defected >> >> systems >> >> . >> >> >> >> for these calculations you should have a large amount of memory (RAM) >> >> . >> >> >> >> On 7/22/14, siddheshwar chopra wrote: >> >> > Dear Users, >> >> > I am new to QE and really need an estimate about the computational >> >> > resources needed to run magnetic, phonon, optical and band structure >> >> > calculations for light, medium and heavy atoms of around 60 atoms >> >> > supercell. I currently have a dual core 2.7 GHz processor with 2GB >> RAM, >> >> > HDD=250GB. Please suggest me so that I can run calculations without >> any >> >> > memory of processor issues. >> >> > I have Windows XP and also Linux mint installed on the same machine. >> >> > I >> >> have >> >> > also increased the virtual memory per partition. >> >> > I also now how to make an external USB drive work as system RAM. >> >> > Will >> >> that >> >> > help me? >> >> > >> >> > Kind Regards, >> >> > >> >> > -- >> >> > *Dr. Siddheshwar chopra,* >> >> > >> >> > >> >> > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* >> >> > *Amity University, Noida, India.* >> >> > >> >> >> >> >> >> -- >> >> Best wishes >> >> Ashkan Shekaari >> >> ___ >> >> Pw_forum mailing list >> >> Pw_forum at pwscf.org >> >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> > >> > >> > >> > -- >> > *Dr. Siddheshwar chopra,* >> > >> > >> > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* >> > *Amity University, Noida, India.* >> > >> >> >> -- >> Best wishes >> Ashkan Shekaari >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > *Dr. Siddheshwar chopra,* > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > *Amity University, Noida, India.* > -- Best wishes Ashkan Shekaari
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
On 07/23/2014 08:55 AM, siddheshwar chopra wrote: > Ashkan how about studying molecules with QE? As far as I read, we use > 1x1x1 k-point (Gamma) only for studying them. Please give your > comments on molecule study. Say I need to study magnetic, optical and > DOS of molecules. Then is my system sufficient? I would recommend to use the same money to buy a powerful desktop machine instead. The ARM1176 cpu used in the Raspberry Pi is not particularly suited for floating-point arithmetic (even if it does include hardware floating point). You also have to factor in the slow network hardware, and the maintenance nightmare that it would be to keep such a cluster running. Buying 10 RPi would cost ~ 230?, to which you have to add 10 USB power and micro usb cables and the network cables and some kind of network switch. I would say around 350? for 20 extremely slow cores. With the same money you can probably grab special offer desktop from Dell with only 4 cores, but each 4 times faster. cheers -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
dear siddheshwar i ran a supercell system made of 48 atoms on a computer server with 120 cores and 6 GB of RAM , but it didn't work . my calculations failed , it needs more than 6 GB of RAM . On 7/23/14, siddheshwar chopra wrote: > Dear Ashkan, > How much large RAM do you mean? Is it 4GB in total or more? I can add > another 2GB hence. > > Regards, > > > On Wed, Jul 23, 2014 at 6:50 AM, ashkan shekaari > wrote: > >> yes , but you can not run any supercell calculations or defected systems >> . >> >> for these calculations you should have a large amount of memory (RAM) . >> >> On 7/22/14, siddheshwar chopra wrote: >> > Dear Users, >> > I am new to QE and really need an estimate about the computational >> > resources needed to run magnetic, phonon, optical and band structure >> > calculations for light, medium and heavy atoms of around 60 atoms >> > supercell. I currently have a dual core 2.7 GHz processor with 2GB RAM, >> > HDD=250GB. Please suggest me so that I can run calculations without any >> > memory of processor issues. >> > I have Windows XP and also Linux mint installed on the same machine. I >> have >> > also increased the virtual memory per partition. >> > I also now how to make an external USB drive work as system RAM. Will >> that >> > help me? >> > >> > Kind Regards, >> > >> > -- >> > *Dr. Siddheshwar chopra,* >> > >> > >> > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* >> > *Amity University, Noida, India.* >> > >> >> >> -- >> Best wishes >> Ashkan Shekaari >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > *Dr. Siddheshwar chopra,* > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > *Amity University, Noida, India.* > -- Best wishes Ashkan Shekaari
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
Dear Ashkan, How much large RAM do you mean? Is it 4GB in total or more? I can add another 2GB hence. Regards, On Wed, Jul 23, 2014 at 6:50 AM, ashkan shekaari wrote: > yes , but you can not run any supercell calculations or defected systems . > > for these calculations you should have a large amount of memory (RAM) . > > On 7/22/14, siddheshwar chopra wrote: > > Dear Users, > > I am new to QE and really need an estimate about the computational > > resources needed to run magnetic, phonon, optical and band structure > > calculations for light, medium and heavy atoms of around 60 atoms > > supercell. I currently have a dual core 2.7 GHz processor with 2GB RAM, > > HDD=250GB. Please suggest me so that I can run calculations without any > > memory of processor issues. > > I have Windows XP and also Linux mint installed on the same machine. I > have > > also increased the virtual memory per partition. > > I also now how to make an external USB drive work as system RAM. Will > that > > help me? > > > > Kind Regards, > > > > -- > > *Dr. Siddheshwar chopra,* > > > > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > > *Amity University, Noida, India.* > > > > > -- > Best wishes > Ashkan Shekaari > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/a90d25b8/attachment.html
[Pw_forum] Transmission calculation for simple metals
Dear all, thank you very much for your kind help and the suggestions. As it occurs for the system I study, larger values of ewind, indeed, solve the problem with the transmission at some k-points, and now the convergence is achieved even for smaller epsproj < 1.e-7. I also agree that the optimal combination of parameters (ewind, epsproj) that provides a good convergence might be different in each case, as we noticed from the previous tests for other systems. Regarding the question about the structure of cobalt: > Finally, a word about the crystal structure. Are you sure that?s what you > want? > The neighbors of the Co atoms seem to have different bond distances. Maybe > you need > to choose another value for celldm(3)? In fact, such tetragonally distorted fcc structure is exactly what we need in our study. I have an additional question about the delgep parameter. According to its description, it is used for stability reasons when the eigenvalue problem is solved, and the default value is 5.e-10. It is also clear that the minimal possible value should be used, as long as the code doesn't crash. However, when I use the following setup for the calculation of cobalt ewind= 400.d0, epsproj = 1.d-10, delgep = 5.d-10, nz1 = 22 the calculation ends with an error stopping ... %%% Error in routine transmit (1029): problems with the linear system %%% Getting back to values of the order of 1.e-7 solves the problem. Is it acceptable to use such relatively large values of delgep? With kind regards, Vladislav Borisov Martin Luther University Halle-Wittenberg Von-Seckendorff-Platz 1, Room 1.17 06120, Halle (Saale), Germany Tel No: +49 (0) 345 55-25448 Fax No: +49 (0) 345 55-25446 Email: vladislav.borisov at physik.uni-halle.de
[Pw_forum] IS DUAL CORE 2.7 GHz, 2GB RAM SUFFICIENT FOR QE calculations??
yes , but you can not run any supercell calculations or defected systems . for these calculations you should have a large amount of memory (RAM) . On 7/22/14, siddheshwar chopra wrote: > Dear Users, > I am new to QE and really need an estimate about the computational > resources needed to run magnetic, phonon, optical and band structure > calculations for light, medium and heavy atoms of around 60 atoms > supercell. I currently have a dual core 2.7 GHz processor with 2GB RAM, > HDD=250GB. Please suggest me so that I can run calculations without any > memory of processor issues. > I have Windows XP and also Linux mint installed on the same machine. I have > also increased the virtual memory per partition. > I also now how to make an external USB drive work as system RAM. Will that > help me? > > Kind Regards, > > -- > *Dr. Siddheshwar chopra,* > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > *Amity University, Noida, India.* > -- Best wishes Ashkan Shekaari
