[Pw_forum] scf
Dear all, I have trouble, running a simulation with 156 atoms. The calculation just stopped without going further at this point ... [0] MPI startup(): shm data transfer mode Message from routine get_command_line: unexpected argument # 2 :-inp Program PWSCF v.5.1.1 starts on 7Jun2015 at 16:26:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite ... ... ... ... ... Auxiliary wavefunctions 8432.10 Mb ( 222825, 2480) Each subspace H/S matrix 93.85 Mb (2480, 2480) Each matrix 16.23 Mb (1716, 620) Arrays for rho mixing 675.00 Mb ( 3686400, 12) Initial potential from superposition of free atoms starting charge 671.89171, renormalised to 672.0 Starting wfc are random ... can someone shed the light on this? I enclose the file input here. Best Regards, Geoffrey Tse Peking University, China scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] task # 0 from grid_build : error # 16 non unifrom kpt grid
Hi Mulwa, I checked, your grid is uniform so shouldnt be a problem. Did you use the same number of processors to run both simulations? Alternatively, try rename the file as scf.in when running the simulation? Else, your k-grid size is too small to support many processors. try use less number, like, 4. Best Regards, Geoffrey Tse Peking University, China -原始邮件- 发件人:"Winfred Mulwa" 发送时间:2015-06-02 16:22:14 (星期二) 收件人: "PWSCF Forum" 抄送: 主题: [Pw_forum] task # 0 from grid_build : error # 16 non unifrom kpt grid Dear all, I am doing an epislon.x calculation using eps.in input file attached and i get the above mentioned error. Please somebody help, how do i solve the error? Kind regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] a phonon calculation problem
Hi, try add the following command to the &control part of the scf input. Best Regards, Geoffrey Peking University, China -原始邮件- 发件人:"杨顶峰" 发送时间:2015-04-24 21:20:02 (星期五) 收件人: pw_forum@pwscf.org 抄送: 主题: [Pw_forum] a phonon calculation problem Dear, I am trying the qe5.1 to calculate the phonon dos and phonon dispersion curve of a crystal compound. First, geometry structrue and a single Energy calculation were ran sucessfully. Next, WHen i began the dynamtrxi calculation, there is a problem. pesudo potential files: Cu.pbe-mt_fhi.UPF, S.pbe-mt_fhi.UPF, V.pbe-mt_fhi.UPF my cu3vs4.ph.in file contents: phonon for cu3vs4 &inputph tr2_ph=1.0d-14, prefix='cu3vs4', amass(1)=63.54, amass(2)=50.9415, amass(3)=32.06, outdir='./', fildyn='cu3vs4.dyn', trans=.true., ldisp=.true. nq1=5, nq2=5, nq3=5, / and it gives wrong results: task # 6 from phq_readin : error # 1 pw.x run with a different number of processors. Use wf_collect=.true. %% so i add the "wf_collect=.true." in the cu3vs4.ph.in files,and run the order "mpirun -np 8 ph.x < cu3vs4.ph.in > cu3vs4.ph.out", it still can not work and shows: %% task # 4 from phq_readin : error #19 reading inputph namelist %% how can i conquer the problem ? Please help me , thanks a lot! ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Reflectivity data from epsi.dat or epsr.dat
As far as I know, 'epsi.dat' represents the absorption (imaginary), while 'epsr.dat' the reflectivity (real part). you will need to run an SCF calculations first, then use the save files and the dump files from the previous calculations to run epsilon.x calculation. I have an example file for bulk ZnO. after you obtained the .dat file, you could use then Origin to obtain the plot. Geoffrey Peking Univeristy, China -原始邮件- 发件人:"Winfred Mulwa" 发送时间:2015-04-18 15:36:37 (星期六) 收件人: "PWSCF Forum" 抄送: 主题: [Pw_forum] Reflectivity data from epsi.dat or epsr.dat Dear all, Please somebody to help me. How do i get the reflectivity data from epsi.dat or epsr.dat after executing epsilon.x Regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. test-run-ZnO.rar Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Could the TDDFT be used to calculate the inorganic semiconductor?
Dear Shuai, Could you not use the norm-conserving pseudopotential in calculating optical properties with epsilon.x instead? Geoffrey Peking University -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of shuai Sent: 04 July 2014 09:18 To: PWSCF Forum Subject: [Pw_forum] Could the TDDFT be used to calculate the inorganic semiconductor? Dear all, I'm a newbie and trying to calculate the optical property of inorganic semiconductor. I noticed that the epsilon.x code could be used to the dielectric function, but doesn't implement in USPP. According to the previous advices in this forum, the TDDFT code would be an alternative. But I found from the publications that the TDDFT is commonly used to molecules (such as organic dyes). So I wonder the TDDFT code can be used to calculate the inorganic semiconductor? Thanks in advance. Shuai -- Graduate student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] convergence problem
Providing the structure built is correct, then your energy cutoff set is too low. I would suggest, go for something like ecutwfc = 80; ecutrho = 4*ecutwfc Geoffrey From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Pallavi Bothra Sent: 2014?6?27? ?? 06:09 To: pw_forum at pwscf.org Subject: [Pw_forum] convergence problem Dear all, I am trying to do a scf calculation considering spin-orbit interaction. Here is the input file: &CONTROL calculation = 'scf', restart_mode='from_scratch', prefix='BiTe', pseudo_dir = './', outdir='./tempc', nstep = 500 / &system ibrav= 0, nat= 40, ntyp= 2, celldm(1) = 1.890359168, ecutwfc = 30.0, ecutrho= 300.0, occupations='smearing', degauss = 0.01 , smearing = 'cold' , starting_magnetization(1) = 0.5 starting_magnetization(2) = 0.5 noncolin = .true. lspinorb = .true. / &ELECTRONS electron_maxstep = 500 , conv_thr = 1.0d-10 mixing_beta = 0.1 , mixing_mode = 'local-TF', mixing_ndim = 10 , / &IONS upscale = 100 , / CELL_PARAMETERS 8.7900.0. -4.395 7.61236330. 0.0.36.6400 ATOMIC_SPECIES Te 127.6 Te.rel-pbe-dn-rrkjus_psl.0.2.2.UPF Bi 208.980 Bi.pbe-d-mt.UPF ATOMIC_POSITIONS angstrom Te 0.001076915 -0.00167 24.534365287 Bi 0.0 0.0 12.1900024000 0 0 Te 2.19750 1.268727220 10.146700 0 0 Te -0.001767560 2.537644595 20.687693846 Te 0.0 0.0 6.3832680000 0 0 Te 2.197537577 1.265453382 16.833926576 Te -0.0 2.537454430 13.9100653300 0 0 K_POINTS automatic 4 4 1 0 0 0 Actually first I have relaxed the structure w/o considering spin-orbit interaction. Then I used the optimised coordinates to do the scf calculation but the system did not converge even after 300 cycles. Thank you in advance Regards Pallavi Bothra JNCASR, Bangalore India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140627/bcc81f14/attachment.html
[Pw_forum] imaginary dielectric tensor
Dear users, I was trying to produce a plot the imaginary part of dielectric constant against the frequency (eV). I performed the SCF and then EPSILON calculation on a wurtzite bulk ZnO (after relaxation). The calculated bandgap for GGA-PBE is around 0.5-1.0eV so I would expect the threshold of the graph should be around that value. However, the threshold is found starting at zero. Something is not right here. I enclose my input and output files. Could you shed some light? Best, Geoffrey +--- -- H.Y Geoffrey Tse, Postdoctoral, Room N202, Physics Building Peking University Haidian District Beijing 100871 P.R China Tel: (+86) 18811792348 Email: geoffrey.tse at pku.edu.cn +--- -- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment.html -- next part -- A non-text attachment was scrubbed... Name: ZnO.eps.0.0.in Type: application/octet-stream Size: 186 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: ZnO.eps.0.0.out Type: application/octet-stream Size: 1858 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: ZnO.scf.0.0.in Type: application/octet-stream Size: 1876 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0002.obj -- next part -- A non-text attachment was scrubbed... Name: ZnO.scf.0.0.out Type: application/octet-stream Size: 18442 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0003.obj -- next part -- A non-text attachment was scrubbed... Name: epsi.dat Type: application/octet-stream Size: 36648 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0004.obj -- next part -- A non-text attachment was scrubbed... Name: ieps.dat Type: application/octet-stream Size: 36649 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0005.obj -- next part -- A non-text attachment was scrubbed... Name: eels.dat Type: application/octet-stream Size: 36656 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0006.obj -- next part -- A non-text attachment was scrubbed... Name: epsr.dat Type: application/octet-stream Size: 36648 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0007.obj
[Pw_forum] pseudopotential issue
Dear users, I have a quick question to ask - if I wish to perform epsilon.x in investigating the optical properties, is it not the right choice to use the ultrasoft, but with the norm-conserving pseudopotential when running the scf calculation instead? Best, Geoffrey +--- -- H.Y Geoffrey Tse, Postdoctoral, Room N202, Physics Building Peking University Haidian District Beijing 100871 P.R China Tel: (+86) 18811792348 Email: geoffrey.tse at pku.edu.cn +--- -- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/4b033c5b/attachment.html
[Pw_forum] epsilon run
Dear users, I tried to produce an optical absorption plot, by means of running a simulation on epsilon.x The scf calculation in prior to run was doing fine, but somehow crashes when doing the eps run. I removed the dump files due to its large size. We already tried the following, 1) nosym=.true. 2) using same no. of processors as in scf 3) set the k-points manually, setting each with the weight of = 1 Still there seems to be no luck. The QE version I am using is 5.0, running on 4 cores. Could you look into and thus shed some light on this? Much appreciated if you could do so. Yours Sincerely, Geoffrey +--- -- H.Y Geoffrey Tse, Postdoctoral, Room N202, Physics Building Peking University Haidian District Beijing 100871 P.R China Tel: (+86) 18811792348 Email: geoffrey.tse at pku.edu.cn +--- -- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140508/50029414/attachment.html -- next part -- A non-text attachment was scrubbed... Name: ZnO_epsilonx_test_run.rar Type: application/octet-stream Size: 10635 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140508/50029414/attachment.obj
