[Pw_forum] restart with hybrid functionals
On Mon, 2013-04-29 at 18:31 +0200, DELLACA' Valentina (CRF) wrote: > is it possible to restart a run when it is already computing the EXX term? the development (svn) version should restart properly (no warranty), WITHOUT the need for "disk_io='high'", ONLY if the code is stopped via a "prefix".EXIT file or using the variable "max_seconds" P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] smoothing PDOS issue (QE 5.0.2)
On Sat, 2013-04-27 at 18:19 +0200, David Grifith wrote: > " Obsolete variables, ignored: > io_choice > smoothing " very obsolete: removed on 30 June 2004. "Smoothing" was in eV, "degauss" is in Ry, so in case you are used to a jurassic version of QE, you just need to set degauss=smoothing/13.6058 in order to have the same results as before. > overall the only way that I can make my PDOS graphs as smooth as DOS > ones is reducing degauss value to 0.01 ! but in some cases that we > study the proper value for degauss is 0.001 and reducing it we may > miss something. mightn't it ? your definition of "reducing" is not the same I use: "reducing" = "making it smaller". Anyway: the broadening you need for scf calculations is not necessarily the same you need for PDOS. You can safely specify a different broadening for PDOS. It will affect only the way your pictures look like. > We are going to compare a large sets of PDOS and DOS graphs and prefer > not to compare one graph with lots of singularities with the others > that are too smooth. I appreciate your advice in advance. My advice is to look at the attached notes, look at the dos_gam routine in PHonon/PH/matdyn.f90, implement PDOS with tetrahedra. P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -- next part -- A non-text attachment was scrubbed... Name: tetra.pdf Type: application/pdf Size: 44169 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130429/9383e812/attachment.pdf
[Pw_forum] lnscf variable
On Mon, 2013-04-29 at 12:19 -0500, Jan Gryko wrote: >"[...] Note the option "lnscf=.true.": this instructs >the code to perform a needed non-scf calculation first" obsolete: that option is no longer needed P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Slip in comments of dynmat.f90
Dear developer: In PHonon-5.0.2.tar.gz, there is a very little slip in the 70 line of dynmat.f90? ! filxsf character as above, in axsf format suitable for xcrysden !(default: filmol='dynmat.axsf') The "default: fil*mol*='dynmat.axsf'" should be changed to "default:* *fil*xsf*='dynmat.axsf'" -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/e2d52b39/attachment.html
[Pw_forum] Not convergence of the scf in phonon calculation
Dear Li: Maybe, you can try to use other "diagonalization method". This parameter can not be set in ph.in. You can edit the routine "set_defaults_pw.f90". http://qe-forge.org/pipermail/pw_forum/2013-April/101514.html I hope this can give some help:) On Mon, Apr 29, 2013 at 5:28 PM, GAO Zhe wrote: > > First of all, please make sure that the model you computed has been fully > relaxed. Then, while the model was big, the lower alpha_mix(1), default as > 0.7, may be helpful for the SCF convergence during ph.x process. > > -- > GAO Zhe, Dr., > Research Engineer, Quartz, > Saint-Gobain Research (Shanghai), > No. 55, Wenjing-road, Minhang-district, Shanghai, China > > At 2013-04-29 09:47:18,"???" <18733462676 at 163.com> wrote: > > dear all >when I computed the scf of phonon,the convergnece is always not > attained,I tried changing the "tr2_ph" and "alpha_mixing" to accelarate the > speed of convergnece ,But the results is not ideal.So i want to know what can > i do to perform the convergence of phonon.e.g.which parameters can be changed > ? > > > > > ?? > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Hui Wang School of physics, Fudan University, Shanghai, China
[Pw_forum] minor mistake in lambda.f90?
Dear all: In lambda.f90 of QE-5.0.1, I find a explanatory note "1 THz=50 K", which is used to evaluate the superconducting transition temperature Tc. But using E=hv=kBT, we can get 1 THz=47.99 K, so my question is the output of lambda.x is the actual Tc, or should be multiplied by 47.99/50? Thank you for your help. Best Miao Gao --- Ph.D. student of Department of Physics, Renmin University of China. --- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/7733a2e2/attachment.html
[Pw_forum] Reg: error in phonon calculations
Dear users and developers, In my phonon calculations i am doing with 4 4 4 q points. It is creating 8 dynamical matrices as shown below. Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.0 0.0 0.0 2 -0.25000 0.25000 -0.25000 3 0.5 -0.5 0.5 4 0.0 0.5 0.0 5 0.75000 -0.25000 0.75000 6 0.5 0.0 0.5 7 0.0 -1.0 0.0 8 -0.5 -1.0 0.0 For q = ( 0.500 0.000 0.500 ) matrices the CRASH file is showing as below %% task # 3 from broyden : error # 3 factorization %% After this, the calculations are stopped. My input file is like below cat > $NAME.scf.fit.in << EOF calculation = 'scf', prefix = 'X outdir = './tmp/' pseudo_dir = '/home/pseudo/' / ibrav = 2, celldm(1) = 11.62368, nat = 4, ntyp = 3, occupations = 'smearing', smearing = 'methfessel-paxton', ecutwfc =40, degauss = 0.08, ecutrho =400.0, la2F = .true., / diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7, conv_thr = 1.0d-8 / K_POINTS (automatic) 8 8 8 0 0 0 EOF mpirun -np 4 $PW_COMMAND < $NAME.scf.fit.in > $NAME.scf.fit.out cat > $NAME.scf.in << EOF calculation = 'scf', prefix = '$NAME' outdir = './tmp/' pseudo_dir = '/home/pseudo/' / ibrav = 2, celldm(1) = 11.62368, nat = 4, ntyp = 3, occupations = 'smearing', smearing = 'methfessel-paxton', ecutwfc = 40, degauss = 0.08, ecutrho =400.0, / diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES ATOMIC_POSITIONS (alat) K_POINTS (automatic) 4 4 4 0 0 0 EOF mpirun -np 4 $PW_COMMAND < $NAME.scf.in > $NAME.scf.out #phonons at Gamma cat > $NAME.ph.in << EOF Electron-phonon coefficient for X tr2_ph=1.0d-16, prefix='$NAME', fildvscf='X', amass(1)=xxx, amass(2)=, amass(3)=, outdir='./tmp/', fildyn='$NAME.dyn', alpha_mix(1)=0.1, elph =.true., trans=.true., ldisp=.true., nq1=4, nq2=4, nq3=4 / EOF mpirun -np 4 $PH_COMMAND < $NAME.ph.in > $NAME.ph.out This is happening for this dynamical matrix only. Can i know what is the reason? and how to resolve it?. -- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/06659d26/attachment.html
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
On 04/29/2013 06:42 PM, ??? wrote: > dear all >According to my trying with different software,i found that > there is a large difference between relaxiation with pwscf and other > software(e.g.vasp and castep),So i want to know wh ether the > relaxiation of pwscf is reliable? It is > And can you provide some suggestions? > Provide a sample case where do you think QE is failing best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/b3825ac6/attachment.html
[Pw_forum] restart with hybrid functionals
Hi, I am working with hybrid functionals, and since the time demand for these runs is quiet large, we are using a server with many CPUs. My question is : is it possible to restart a run when it is already computing the EXX term? Thank you! Valentina _ Valentina Dellac? Group Materials Labs PA ? Virtual Analysis & Materials Modelling Centro Ricerche Fiat S.C.p.A. Sede legale e amministrativa: Strada Torino, 50 10043 Orbassano (TO), Italia Tel +39 011 9083138 Fax +39 011 9083666 www.crf.it
[Pw_forum] Not convergence of the scf in phonon calculation
First of all, please make sure that the model you computed has been fully relaxed. Then, while the model was big, the lower alpha_mix(1), default as 0.7, may be helpful for the SCF convergence during ph.x process. -- GAO Zhe, Dr., Research Engineer, Quartz, Saint-Gobain Research (Shanghai), No. 55, Wenjing-road, Minhang-district, Shanghai, China At 2013-04-29 09:47:18,"???" <18733462676 at 163.com> wrote: dear all when I computed the scf of phonon,the convergnece is always not attained,I tried changing the "tr2_ph" and "alpha_mixing" to accelarate the speed of convergnece ,But the results is not ideal.So i want to know what can i do to perform the convergence of phonon.e.g.which parameters can be changed ? ?? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/0e417189/attachment.html
[Pw_forum] minor mistake in lambda.f90?
would you mind reading answers before re-posting questions? On Mon, 2013-04-29 at 20:26 +0800, Miao Gao wrote: > Dear all: > > In lambda.f90 of QE-5.0.1, I find a explanatory note "1 THz=50 K", > which is used to evaluate the superconducting transition temperature > Tc. > But using E=hv=kBT, we can get 1 THz=47.99 K, so my question is the > output of lambda.x is the actual Tc, or should be multiplied by > 47.99/50? > > Thank you for your help. > > Best > Miao Gao > > --- > Ph.D. student of Department of Physics, > Renmin University of China. > --- > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] problem with installing gipaw
Dear All I am installing espresso-4.3.2. I used configure and make all, then the other mudules have all ben successfully installed. however, when I use make gipaw, it tells ... configure: creating ./config.status config.status: error: cannot find input file: include/fft_defs.h.in make[1]: *** [configure-gipaw] Error 1 make[1]: Leaving directory `/home/john/apps/espresso-4.3.2/install' make: *** [gipaw] Error 2 can anybody give me a clue? thanks in advance Xue -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/4cf1899f/attachment.html
[Pw_forum] GPU Amount Memory
Dear Forum - Members, I request your help with the following error, whereas running pw.x in the gpu-version of QE: - [NEWD] Problem don't fit in GPU memory, memory requested ( 10322157 ) > memory allocated (0 )!!! [VLOC_PSI_K] Problem don't fit in GPU memory --- memory requested ( 75950756 ) > memory allocated (0 )!!! -- We understand that this is a problem with the amount of memory, we know that we have to modify the file: "cuda_env.h", changing the flag in this file: #if defined __CUDA_GET_MEM_HACK #define __GPU_MEM_AMOUNT_HACK__ #endif How can we assign the amount of memory by hand in this flag? Thanks a lot. Best regards, Rafael R. -- ___ Rafael Esteban Ribadeneira Paz *Universidad Nacional de Colombia - Sede Medell?n* Tel: (57) 4 4255380 Cra. 80 # 65-223, Bloque M3, Of. 100A int. 4 reribade at unal.edu.co -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/4569533e/attachment.html
[Pw_forum] Hydrid Fuctional
Dear QE. I have a question with hybrid calculations in QE. What kind of output for the hybrid calculation of the band structure calculation. I mean non-scf calculations (band, ncsf) in QE with Hybrid Fuctional. Thanks with my best regards. -- Nguyen Van Chuong Department of Physics, Don State Technical University. Rostov on Don, Russia Group Graphene Email: chuongnguyen11 at gmail.com or cpuphys86 at gmail.com Phone mobile: +7 909 434 11 13 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/68ed75e1/attachment.html
[Pw_forum] optical absorption spectrum using turboTDDFT
Hello everyone, May someone help me to figure out the units of the absorbed intensity calculated using TDDFT as implemented in the code turboTDDFT. Thank you. Henry Odhiambo Otunga Department of Physics and Materials Science Maseno University Kenya -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/9e709eb5/attachment.html
[Pw_forum] How to confirm the transition state structure
Dear all, I am studying NEB to search the transition state. Now, I have get the TS configuration by NEB calculation. Then I need to carry out frequency analysis to confirm it, How can I do this? Moreover,how can I get the zero-point energy? Thank you! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/4bffb46a/attachment.html
[Pw_forum] Not convergence of the scf in phonon calculation
dear all when I computed the scf of phonon,the convergnece is always not attained,I tried changing the "tr2_ph" and "alpha_mixing" to accelarate the speed of convergnece ,But the results is not ideal.So i want to know what can i do to perform the convergence of phonon.e.g.which parameters can be changed ? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130429/8f276f85/attachment.html
[Pw_forum] Not converging scf calculation
So i think that pseudopoteneial is not the main reason ,may be your structure is not proper to be calculated ,e,g,the relaxiation is not fully,.My suggestion is that you should perform another fully relaxiation ,and make "mixing-beta" smaller to accelarate the convergence. Have a good luck! ? 2013-04-29 05:29:06?"Lorenzo Paulatto" ??? >On 04/28/2013 11:18 AM, ??? wrote: >> your ecut may be too large!and your atomic position may be in wrong array. > >Yes, this is an important point: a pseudopotential can emulate the >actual chemical specie only in a finite range of conditions, i.e. the so >called transferability. At sufficiently high energy every >pseudopotential fails. > >bests > > >-- >Dr. Lorenzo Paulatto >IdR @ IMPMC -- CNRS & Universit? Paris 6 >phone:+33 (0)1 44275 084 / skype: paulatz >www: http://www-int.impmc.upmc.fr/~paulatto/ >mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 > >___ >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/20130429/07f8a4e1/attachment.html
