~Best Regards ........................................................... Sanjay D. Gupta Research Fellow Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, Mobile-9879666643 email:guptasanjay_56 at yahoo.co.in ...........................................................
On Mon, Nov 14, 2011 at 10:07 AM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: QHA frequency is higher than *.freq (KangYun Song) > 2. Re: Query on Xcrysden (Huiqun Zhou) > 3. Problem with DFT + U calculations (Lai Jiang) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 13 Nov 2011 11:18:45 +0000 > From: KangYun Song <songsong19840614 at hotmail.com> > Subject: Re: [Pw_forum] QHA frequency is higher than *.freq > To: pwscf <pw_forum at pwscf.org> > Message-ID: <COL113-W29A4F4173D14BAEB988022C8C30 at phx.gbl> > Content-Type: text/plain; charset="gb2312" > > > > > Yun Song,Kang > Department Physical Science and Technology of Inner Mongolia University. > > > > > From: songsong19840614 at hotmail.com > To: pw_forum at pwscf.org > Date: Fri, 11 Nov 2011 12:55:14 +0000 > Subject: Re: [Pw_forum] QHA frequency is higher than *.freq > > > > > > Hi, > The pdos is not similar to phonon dispersion and the frequency is not > negative from ph.x. > > Yun Song,Kang > Department Physical Science and Technology of Inner Mongolia University. > > > > > From: songsong19840614 at hotmail.com > To: pw_forum at pwscf.org > Date: Thu, 10 Nov 2011 12:15:50 +0000 > Subject: [Pw_forum] QHA frequency is higher than *.freq > > > > > Hi, > Recently,I calculated the phonon dispersion.And I use the *.fc > from matdyn q2r.x to calculate frequecy and pdos.But this is a problem the > freqency from matdyn.x of QHA is higher than *.freq from matdyn.x of phonon > dispersion calculation.Why?Could anyone help me?The other material I use > this method did not meet this problem. > The matdyn.in of QHA is: > > &input > amass(1)=*, > amass(2)=*, > asr='crystal', > flfrc=*.fc, > flfrq='frequency' > &end > 1183 > -0.33333 0.57735 0.81850 1.00000 > -0.30555 0.52924 0.75029 1.00000 > -0.30555 0.57735 0.75029 1.00000 > ?????? > > The matdyn.in of phonon dispersion calculating is : > > &input > asr='simple', amass(1)=*, amass(2)=*, > flfrc='*.fc', flfrq='*.freq' ,la2F=.false. , > / > 85 > 0.0000000 0.0000000 0.3092146, wk = 0.0235294 > 0.0555560 0.0000000 0.3092146, wk = 0.0235294 > 0.1111110 -0.0000006 0.3092146, wk = 0.0235294 > 0.1666670 0.0000006 0.3092146, wk = 0.0235294 > 0.2222220 0.0000000 0.3092146, wk = 0.0235294 > 0.2777780 0.0000000 0.3092146, wk = 0.0235294 > ???? > > Dear Yun Song,Kang, you should have to correct your Edit.me file as for example u have 4 atoms per unir cell then write like this "ibrav=1 atoms="Cd1 Cd2 N1 N2" mass="112.411 112.411 14.0067 14.0067" Cheers...!!!! > Yun Song,Kang > Department Physical Science and Technology of Inner Mongolia University. > > _______________________________________________ Pw_forum mailing list > Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum > _______________________________________________ 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/20111113/c3b103af/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Mon, 14 Nov 2011 11:41:41 +0800 > From: "Huiqun Zhou" <hqzhou at nju.edu.cn> > Subject: Re: [Pw_forum] Query on Xcrysden > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <9049400A0E124656AC9501EECC6E6451 at solarflare> > Content-Type: text/plain; format=flowed; charset="iso-8859-1"; > reply-type=original > > When you try to use XCrysden from PWgui, you still need to have a copy of > XCrysden to be installed in advance. > > > dr. zhou huiqun > @earth sciences, nanjing university, china > > ----- Original Message ----- > From: "Ren PJ" <renpj at dicp.ac.cn> > To: <pw_forum at pwscf.org> > Sent: Monday, November 07, 2011 10:50 PM > Subject: Re: [Pw_forum] Query on Xcrysden > > > > > > There is a executable file which need not to install. The latest version > > is 4.3. The url is: http://www-k3.ijs.si/kokalj/pwgui/ > > > > > > > > > > Pengju Ren > > renpj at dicp.ac.cn > > State Key Laboratory of Catalysis, > > Dalian Institute of Chemical Physics, > > Chinese Academy of Sciences > > 457 zhongshan Road, Dalian, 116023, P.R. China > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ------------------------------ > > Message: 3 > Date: Sun, 13 Nov 2011 23:31:49 -0500 > From: Lai Jiang <jianglai at sas.upenn.edu> > Subject: [Pw_forum] Problem with DFT + U calculations > To: pw_forum at pwscf.org > Message-ID: <BLU0-SMTP246E9EC22BDF1927DE0943C80C00 at phx.gbl> > Content-Type: text/plain; charset="iso-8859-1" > > Greetings all, > > I'm having some problem getting convergence in my DFT +U calculations. My > system is anti-ferromagnetic double perovskite Sr2FeWO6. It is > experimentally an insulator but there are reports that state one needs > Hubbard U on Fe 3d orbital to account for the on site repulsion. However > after adding an U value it doesn't converge after 500 iterations and > sometimes the job got killed by the batch system (not walltime, something > like buffer overflow), typical pbs output looks like this (varies > on different platform): > > > Rank 16 [Wed Nov 9 23:21:11 2011] [c0-0c0s4n1] Fatal error in PMPI_Bcast: > Message truncated, error stack: > PMPI_Bcast(1308)......................: MPI_Bcast(buf=0x3e0def0, > count=26208, MPI_DOUBLE_PRECISION, root=1, comm=0xc4000000) failed > MPIR_Bcast(998).......................: > MPIR_Bcast_scatter_ring_allgather(842): > MPIR_Bcast_binomial(157)..............: > MPID_nem_gni_lmt_start_recv(920)......: Message from rank 0 and tag 2 > truncated; 213408 bytes received but buffer size is 209664 > [0] ERROR - nem_gni_error_handler(): a transaction error was detected,error > category 0x4 error code 0xb2e > Rank 0 [Wed Nov 9 23:21:11 2011] [c0-0c0s4n0] GNI transaction error > detected > [NID 00009] 2011-11-09 23:21:11 Apid 1944384: initiated application > termination > > > And the pw.x output ends like this: > > > atom 24 Tr[ns(na)]= 6.1782057 > atom 24 spin 1 > eigenvalues: 0.9740685 0.9841342 0.9842280 0.9899863 0.9914280 > eigenvectors > 1 0.0332876 0.0801355 -0.2854709 0.9362259 -0.1856276 > 2 0.0172615 0.0589306 0.8879786 0.1822775 -0.4177297 > 3 0.4670136 0.8765271 -0.0107306 -0.0778135 0.0861883 > 4 -0.0557289 -0.0272157 0.3597350 0.2894423 0.8848545 > 5 0.8816953 -0.4701756 0.0218145 0.0205958 0.0254629 > occupations > 0.990 -0.003 0.000 0.000 0.000 > -0.003 0.986 0.000 -0.001 0.000 > 0.000 0.000 0.984 0.003 0.001 > 0.000 -0.001 0.003 0.976 0.003 > 0.000 0.000 0.001 0.003 0.988 > atom 24 spin 2 > eigenvalues: 0.0394193 0.0400804 0.1166033 0.1376013 0.9206564 > eigenvectors > 1 -0.0457703 -0.2123040 -0.9448844 -0.2058039 0.1329300 > 2 0.1857246 0.9542619 -0.1868327 -0.1235578 0.0686851 > 3 -0.0675780 -0.0156072 0.1108752 0.1546050 0.9792822 > 4 -0.9788987 0.1940608 -0.0050595 -0.0004723 -0.0638113 > 5 -0.0245350 -0.0800506 0.2448840 -0.9583712 0.1206087 > occupations > 0.134 -0.017 -0.005 0.020 -0.002 > -0.017 0.049 -0.018 0.067 -0.011 > -0.005 -0.018 0.093 -0.205 0.034 > 0.020 0.067 -0.205 0.851 -0.090 > -0.002 -0.011 0.034 -0.090 0.127 > nsum = 49.3436516 > exit write_ns > > total cpu time spent up to now is 4234.0 secs > > total energy = -5515.60273544 Ry > Harris-Foulkes estimate = -5515.60272792 Ry > estimated scf accuracy < 0.00001279 Ry > > total magnetization = 0.00 Bohr mag/cell > absolute magnetization = 32.50 Bohr mag/cell > > iteration #102 ecut= 50.00 Ry beta=0.20 > Davidson diagonalization with overlap > Application 1944384 exit codes: 1 > Application 1944384 exit signals: Killed > Application 1944384 resources: utime ~4162s, stime ~88s > > > My input file is: > > > &control > calculation = 'scf' > title = 'Sr2FeWO6' > verbosity = 'high' > restart_mode = 'from_scratch' > pseudo_dir = '/workdir/jianglai/psp/gga' > etot_conv_thr = 1.D-6 > forc_conv_thr = 2.D-4 > disk_io = 'low' > tstress = .true. > tprnfor = .true. > wf_collect = .true. > nstep = 5000 > / > &system > ibrav = -12 > A = 11.301600 > B = 5.613600 > C = 15.885000 > cosAC = -0.000366588948 > nat = 80 > ntyp = 5 > nbnd = 351 > ecutwfc = 50 > occupations = 'smearing' > degauss = 2.D-3 > nspin = 2 > starting_magnetization(2) =0.5 > starting_magnetization(3) =-0.5 > lda_plus_u = .true. > hubbard_U(2) = 4 > hubbard_U(3) = 4 > / > &electrons > electron_maxstep = 500 > startingwfc = 'random' > diagonalization = 'david' > mixing_mode = 'plain' > mixing_beta = 2.D-1 > mixing_ndim = 8 > conv_thr = 1.0D-8 > / > &IONS > bfgs_ndim = 4 > upscale = 25 > pot_extrapolation = 'second_order' > wfc_extrapolation = 'second_order' > / > &CELL > cell_dynamics = 'bfgs' > press_conv_thr = 5.D-1 > / > ATOMIC_SPECIES > Sr 87.62 Sr.upf > Fe1 55.847 Fe.semi.upf > Fe2 55.847 Fe.semi.upf > W 183.85 W.fhi.UPF > O 15.999 O.upf > > ATOMIC_POSITIONS {crystal} > Sr 0.499500 0.012900 0.124550 > Sr 0.500500 0.987100 0.875450 > Sr 0.750500 0.512900 0.125450 > Sr 0.749500 0.487100 0.374550 > Sr 0.499500 0.012900 0.624550 > Sr 0.500500 0.987100 0.375450 > Sr 0.750500 0.512900 0.625450 > Sr 0.749500 0.487100 0.874550 > Sr 0.999500 0.012900 0.124550 > Sr 0.000500 0.987100 0.875450 > Sr 0.250500 0.512900 0.125450 > Sr 0.249500 0.487100 0.374550 > Sr 0.250500 0.512900 0.625450 > Sr 0.249500 0.487100 0.874550 > Fe1 0.250000 -0.000000 0.250000 > Fe1 0.750000 -0.000000 0.750000 > Fe2 0.000000 0.500000 0.000000 > Fe2 0.500000 0.500000 0.500000 > Fe2 0.250000 -0.000000 0.750000 > Fe2 0.750000 -0.000000 0.250000 > Fe1 -0.000000 0.500000 0.500000 > Fe1 0.500000 0.500000 0.000000 > W 0.250000 0.000000 0.000000 > W 0.750000 0.000000 0.000000 > W -0.000000 0.500000 0.250000 > W 0.500000 0.500000 0.250000 > W 0.250000 -0.000000 0.500000 > W 0.750000 -0.000000 0.500000 > W 0.000000 0.500000 0.750000 > W 0.500000 0.500000 0.750000 > O 0.023650 0.496000 0.129500 > O 0.976350 0.504000 0.870500 > O 0.226350 0.996000 0.120500 > O 0.273650 0.004000 0.379500 > O 0.023650 0.496000 0.629500 > O 0.976350 0.504000 0.370500 > O 0.226350 0.996000 0.620500 > O 0.273650 0.004000 0.879500 > O 0.523650 0.496000 0.129500 > O 0.476350 0.504000 0.870500 > O 0.726350 0.996000 0.120500 > O 0.773650 0.004000 0.379500 > O 0.523650 0.496000 0.629500 > O 0.476350 0.504000 0.370500 > O 0.726350 0.996000 0.620500 > O 0.773650 0.004000 0.879500 > O 0.359500 0.261000 0.012500 > O 0.640500 0.739000 0.987500 > O 0.890500 0.761000 0.237500 > O 0.609500 0.239000 0.262500 > O 0.359500 0.261000 0.512500 > O 0.640500 0.739000 0.487500 > O 0.890500 0.761000 0.737500 > O 0.609500 0.239000 0.762500 > O 0.859500 0.261000 0.012500 > O 0.140500 0.739000 0.987500 > O 0.390500 0.761000 0.237500 > O 0.109500 0.239000 0.262500 > O 0.859500 0.261000 0.512500 > O 0.140500 0.739000 0.487500 > O 0.390500 0.761000 0.737500 > O 0.109500 0.239000 0.762500 > O 0.121000 0.224000 0.488000 > O 0.879000 0.776000 0.512000 > O 0.129000 0.724000 0.762000 > O 0.371000 0.276000 0.738000 > O 0.121000 0.224000 0.988000 > O 0.879000 0.776000 0.012000 > O 0.129000 0.724000 0.262000 > O 0.371000 0.276000 0.238000 > O 0.621000 0.224000 0.488000 > O 0.379000 0.776000 0.512000 > O 0.629000 0.724000 0.762000 > O 0.871000 0.276000 0.738000 > O 0.621000 0.224000 0.988000 > O 0.379000 0.776000 0.012000 > O 0.629000 0.724000 0.262000 > O 0.871000 0.276000 0.238000 > > K_POINTS (automatic) > 2 4 1 1 1 1 > > I checked quantum espresso example files 25 and in README it says one needs > to set starting_ns_eigenvalues sometimes. I'm not sure whether it's the > case here but I'm gonna try. Still I don't quite understand the eigenvalues > and eigenvectors in write_ns routine. Are eigenvalues the energy of each of > the five d orbitals? The what are the eigenvectors? > > That all said, if someone has experienced problems like this or knows why > convergence is so slow here, please let me know. > > Thanks! > > Lai Jiang > ********************************* > Department of Chemistry > School of Arts and Sciences > University of Pennsylvania > ********************************* > 231 South 34th Street, Box 46 > Philadelphia, PA 19104 > Tel: 215-573-4241 > Fax: 215-573-2112 > Email: jianglai at sas.upenn.edu > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111113/8c441ae5/attachment.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 53, Issue 23 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... 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