<br clear="all">~Best Regards<br>...........................................................<br>Sanjay D. Gupta<br>Research Fellow<br>Department of Physics,<br>Bhavnagar University, Bhavnagar-364 022<br>Gujarat, Mobile-9879666643<br>
<a href="mailto:email%3Aguptasanjay_56@yahoo.co.in" target="_blank">email:guptasanjay_56@yahoo.co.in</a><br>...........................................................<br>
<br><br><div class="gmail_quote">On Mon, Nov 14, 2011 at 10:07 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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Today's Topics:<br>
<br>
1. Re: QHA frequency is higher than *.freq (KangYun Song)<br>
2. Re: Query on Xcrysden (Huiqun Zhou)<br>
3. Problem with DFT + U calculations (Lai Jiang)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 13 Nov 2011 11:18:45 +0000<br>
From: KangYun Song <<a href="mailto:songsong19840614@hotmail.com" target="_blank">songsong19840614@hotmail.com</a>><br>
Subject: Re: [Pw_forum] QHA frequency is higher than *.freq<br>
To: pwscf <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <COL113-W29A4F4173D14BAEB988022C8C30@phx.gbl><br>
Content-Type: text/plain; charset="gb2312"<br>
<br>
<br>
<br>
<br>
Yun Song,Kang<br>
Department Physical Science and Technology of Inner Mongolia University.<br>
<br>
<br>
<br>
<br>
From: <a href="mailto:songsong19840614@hotmail.com" target="_blank">songsong19840614@hotmail.com</a><br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Date: Fri, 11 Nov 2011 12:55:14 +0000<br>
Subject: Re: [Pw_forum] QHA frequency is higher than *.freq<br>
<br>
<br>
<br>
<br>
<br>
Hi,<br>
The pdos is not similar to phonon dispersion and the frequency is not negative from ph.x.<br>
<br>
Yun Song,Kang<br>
Department Physical Science and Technology of Inner Mongolia University.<br>
<br>
<br>
<br>
<br>
From: <a href="mailto:songsong19840614@hotmail.com" target="_blank">songsong19840614@hotmail.com</a><br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Date: Thu, 10 Nov 2011 12:15:50 +0000<br>
Subject: [Pw_forum] QHA frequency is higher than *.freq<br>
<br>
<br>
<br>
<br>
Hi,<br>
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.<br>
The <a href="http://matdyn.in" target="_blank">matdyn.in</a> of QHA is:<br>
<br>
&input<br>
amass(1)=*,<br>
amass(2)=*,<br>
asr='crystal',<br>
flfrc=*.fc,<br>
flfrq='frequency'<br>
&end<br>
1183<br>
-0.33333 0.57735 0.81850 1.00000<br>
-0.30555 0.52924 0.75029 1.00000<br>
-0.30555 0.57735 0.75029 1.00000<br>
??????<br>
<br>
The <a href="http://matdyn.in" target="_blank">matdyn.in</a> of phonon dispersion calculating is :<br>
<br>
&input<br>
asr='simple', amass(1)=*, amass(2)=*,<br>
flfrc='*.fc', flfrq='*.freq' ,la2F=.false. ,<br>
/<br>
85<br>
0.0000000 0.0000000 0.3092146, wk = 0.0235294<br>
0.0555560 0.0000000 0.3092146, wk = 0.0235294<br>
0.1111110 -0.0000006 0.3092146, wk = 0.0235294<br>
0.1666670 0.0000006 0.3092146, wk = 0.0235294<br>
0.2222220 0.0000000 0.3092146, wk = 0.0235294<br>
0.2777780 0.0000000 0.3092146, wk = 0.0235294<br>
????<br>
<br></blockquote><div><br>Dear<br>Yun Song,Kang,<br>you should have to correct your Edit.me file<br>as for example u have 4 atoms per unir cell then write like this<br>"ibrav=1<br>atoms="Cd1 Cd2 N1 N2"<br>
mass="112.411 112.411 14.0067 14.0067"<br><br>Cheers...!!!!<br><br><br><br><br> <br></div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Yun Song,Kang<br>
Department Physical Science and Technology of Inner Mongolia University.<br>
<br>
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Message: 2<br>
Date: Mon, 14 Nov 2011 11:41:41 +0800<br>
From: "Huiqun Zhou" <<a href="mailto:hqzhou@nju.edu.cn" target="_blank">hqzhou@nju.edu.cn</a>><br>
Subject: Re: [Pw_forum] Query on Xcrysden<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <9049400A0E124656AC9501EECC6E6451@solarflare><br>
Content-Type: text/plain; format=flowed; charset="iso-8859-1";<br>
reply-type=original<br>
<br>
When you try to use XCrysden from PWgui, you still need to have a copy of<br>
XCrysden to be installed in advance.<br>
<br>
<br>
dr. zhou huiqun<br>
@earth sciences, nanjing university, china<br>
<br>
----- Original Message -----<br>
From: "Ren PJ" <<a href="mailto:renpj@dicp.ac.cn" target="_blank">renpj@dicp.ac.cn</a>><br>
To: <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Sent: Monday, November 07, 2011 10:50 PM<br>
Subject: Re: [Pw_forum] Query on Xcrysden<br>
<br>
<br>
><br>
> There is a executable file which need not to install. The latest version<br>
> is 4.3. The url is: <a href="http://www-k3.ijs.si/kokalj/pwgui/" target="_blank">http://www-k3.ijs.si/kokalj/pwgui/</a><br>
><br>
><br>
><br>
><br>
> Pengju Ren<br>
> <a href="mailto:renpj@dicp.ac.cn" target="_blank">renpj@dicp.ac.cn</a><br>
> State Key Laboratory of Catalysis,<br>
> Dalian Institute of Chemical Physics,<br>
> Chinese Academy of Sciences<br>
> 457 zhongshan Road, Dalian, 116023, P.R. China<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Sun, 13 Nov 2011 23:31:49 -0500<br>
From: Lai Jiang <<a href="mailto:jianglai@sas.upenn.edu" target="_blank">jianglai@sas.upenn.edu</a>><br>
Subject: [Pw_forum] Problem with DFT + U calculations<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID: <BLU0-SMTP246E9EC22BDF1927DE0943C80C00@phx.gbl><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Greetings all,<br>
<br>
I'm having some problem getting convergence in my DFT +U calculations. My<br>
system is anti-ferromagnetic double perovskite Sr2FeWO6. It is<br>
experimentally an insulator but there are reports that state one needs<br>
Hubbard U on Fe 3d orbital to account for the on site repulsion. However<br>
after adding an U value it doesn't converge after 500 iterations and<br>
sometimes the job got killed by the batch system (not walltime, something<br>
like buffer overflow), typical pbs output looks like this (varies<br>
on different platform):<br>
<br>
<br>
Rank 16 [Wed Nov 9 23:21:11 2011] [c0-0c0s4n1] Fatal error in PMPI_Bcast:<br>
Message truncated, error stack:<br>
PMPI_Bcast(1308)......................: MPI_Bcast(buf=0x3e0def0,<br>
count=26208, MPI_DOUBLE_PRECISION, root=1, comm=0xc4000000) failed<br>
MPIR_Bcast(998).......................:<br>
MPIR_Bcast_scatter_ring_allgather(842):<br>
MPIR_Bcast_binomial(157)..............:<br>
MPID_nem_gni_lmt_start_recv(920)......: Message from rank 0 and tag 2<br>
truncated; 213408 bytes received but buffer size is 209664<br>
[0] ERROR - nem_gni_error_handler(): a transaction error was detected,error<br>
category 0x4 error code 0xb2e<br>
Rank 0 [Wed Nov 9 23:21:11 2011] [c0-0c0s4n0] GNI transaction error<br>
detected<br>
[NID 00009] 2011-11-09 23:21:11 Apid 1944384: initiated application<br>
termination<br>
<br>
<br>
And the pw.x output ends like this:<br>
<br>
<br>
atom 24 Tr[ns(na)]= 6.1782057<br>
atom 24 spin 1<br>
eigenvalues: 0.9740685 0.9841342 0.9842280 0.9899863 0.9914280<br>
eigenvectors<br>
1 0.0332876 0.0801355 -0.2854709 0.9362259 -0.1856276<br>
2 0.0172615 0.0589306 0.8879786 0.1822775 -0.4177297<br>
3 0.4670136 0.8765271 -0.0107306 -0.0778135 0.0861883<br>
4 -0.0557289 -0.0272157 0.3597350 0.2894423 0.8848545<br>
5 0.8816953 -0.4701756 0.0218145 0.0205958 0.0254629<br>
occupations<br>
0.990 -0.003 0.000 0.000 0.000<br>
-0.003 0.986 0.000 -0.001 0.000<br>
0.000 0.000 0.984 0.003 0.001<br>
0.000 -0.001 0.003 0.976 0.003<br>
0.000 0.000 0.001 0.003 0.988<br>
atom 24 spin 2<br>
eigenvalues: 0.0394193 0.0400804 0.1166033 0.1376013 0.9206564<br>
eigenvectors<br>
1 -0.0457703 -0.2123040 -0.9448844 -0.2058039 0.1329300<br>
2 0.1857246 0.9542619 -0.1868327 -0.1235578 0.0686851<br>
3 -0.0675780 -0.0156072 0.1108752 0.1546050 0.9792822<br>
4 -0.9788987 0.1940608 -0.0050595 -0.0004723 -0.0638113<br>
5 -0.0245350 -0.0800506 0.2448840 -0.9583712 0.1206087<br>
occupations<br>
0.134 -0.017 -0.005 0.020 -0.002<br>
-0.017 0.049 -0.018 0.067 -0.011<br>
-0.005 -0.018 0.093 -0.205 0.034<br>
0.020 0.067 -0.205 0.851 -0.090<br>
-0.002 -0.011 0.034 -0.090 0.127<br>
nsum = 49.3436516<br>
exit write_ns<br>
<br>
total cpu time spent up to now is 4234.0 secs<br>
<br>
total energy = -5515.60273544 Ry<br>
Harris-Foulkes estimate = -5515.60272792 Ry<br>
estimated scf accuracy < 0.00001279 Ry<br>
<br>
total magnetization = 0.00 Bohr mag/cell<br>
absolute magnetization = 32.50 Bohr mag/cell<br>
<br>
iteration #102 ecut= 50.00 Ry beta=0.20<br>
Davidson diagonalization with overlap<br>
Application 1944384 exit codes: 1<br>
Application 1944384 exit signals: Killed<br>
Application 1944384 resources: utime ~4162s, stime ~88s<br>
<br>
<br>
My input file is:<br>
<br>
<br>
&control<br>
calculation = 'scf'<br>
title = 'Sr2FeWO6'<br>
verbosity = 'high'<br>
restart_mode = 'from_scratch'<br>
pseudo_dir = '/workdir/jianglai/psp/gga'<br>
etot_conv_thr = 1.D-6<br>
forc_conv_thr = 2.D-4<br>
disk_io = 'low'<br>
tstress = .true.<br>
tprnfor = .true.<br>
wf_collect = .true.<br>
nstep = 5000<br>
/<br>
&system<br>
ibrav = -12<br>
A = 11.301600<br>
B = 5.613600<br>
C = 15.885000<br>
cosAC = -0.000366588948<br>
nat = 80<br>
ntyp = 5<br>
nbnd = 351<br>
ecutwfc = 50<br>
occupations = 'smearing'<br>
degauss = 2.D-3<br>
nspin = 2<br>
starting_magnetization(2) =0.5<br>
starting_magnetization(3) =-0.5<br>
lda_plus_u = .true.<br>
hubbard_U(2) = 4<br>
hubbard_U(3) = 4<br>
/<br>
&electrons<br>
electron_maxstep = 500<br>
startingwfc = 'random'<br>
diagonalization = 'david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 2.D-1<br>
mixing_ndim = 8<br>
conv_thr = 1.0D-8<br>
/<br>
&IONS<br>
bfgs_ndim = 4<br>
upscale = 25<br>
pot_extrapolation = 'second_order'<br>
wfc_extrapolation = 'second_order'<br>
/<br>
&CELL<br>
cell_dynamics = 'bfgs'<br>
press_conv_thr = 5.D-1<br>
/<br>
ATOMIC_SPECIES<br>
Sr 87.62 Sr.upf<br>
Fe1 55.847 Fe.semi.upf<br>
Fe2 55.847 Fe.semi.upf<br>
W 183.85 W.fhi.UPF<br>
O 15.999 O.upf<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Sr 0.499500 0.012900 0.124550<br>
Sr 0.500500 0.987100 0.875450<br>
Sr 0.750500 0.512900 0.125450<br>
Sr 0.749500 0.487100 0.374550<br>
Sr 0.499500 0.012900 0.624550<br>
Sr 0.500500 0.987100 0.375450<br>
Sr 0.750500 0.512900 0.625450<br>
Sr 0.749500 0.487100 0.874550<br>
Sr 0.999500 0.012900 0.124550<br>
Sr 0.000500 0.987100 0.875450<br>
Sr 0.250500 0.512900 0.125450<br>
Sr 0.249500 0.487100 0.374550<br>
Sr 0.250500 0.512900 0.625450<br>
Sr 0.249500 0.487100 0.874550<br>
Fe1 0.250000 -0.000000 0.250000<br>
Fe1 0.750000 -0.000000 0.750000<br>
Fe2 0.000000 0.500000 0.000000<br>
Fe2 0.500000 0.500000 0.500000<br>
Fe2 0.250000 -0.000000 0.750000<br>
Fe2 0.750000 -0.000000 0.250000<br>
Fe1 -0.000000 0.500000 0.500000<br>
Fe1 0.500000 0.500000 0.000000<br>
W 0.250000 0.000000 0.000000<br>
W 0.750000 0.000000 0.000000<br>
W -0.000000 0.500000 0.250000<br>
W 0.500000 0.500000 0.250000<br>
W 0.250000 -0.000000 0.500000<br>
W 0.750000 -0.000000 0.500000<br>
W 0.000000 0.500000 0.750000<br>
W 0.500000 0.500000 0.750000<br>
O 0.023650 0.496000 0.129500<br>
O 0.976350 0.504000 0.870500<br>
O 0.226350 0.996000 0.120500<br>
O 0.273650 0.004000 0.379500<br>
O 0.023650 0.496000 0.629500<br>
O 0.976350 0.504000 0.370500<br>
O 0.226350 0.996000 0.620500<br>
O 0.273650 0.004000 0.879500<br>
O 0.523650 0.496000 0.129500<br>
O 0.476350 0.504000 0.870500<br>
O 0.726350 0.996000 0.120500<br>
O 0.773650 0.004000 0.379500<br>
O 0.523650 0.496000 0.629500<br>
O 0.476350 0.504000 0.370500<br>
O 0.726350 0.996000 0.620500<br>
O 0.773650 0.004000 0.879500<br>
O 0.359500 0.261000 0.012500<br>
O 0.640500 0.739000 0.987500<br>
O 0.890500 0.761000 0.237500<br>
O 0.609500 0.239000 0.262500<br>
O 0.359500 0.261000 0.512500<br>
O 0.640500 0.739000 0.487500<br>
O 0.890500 0.761000 0.737500<br>
O 0.609500 0.239000 0.762500<br>
O 0.859500 0.261000 0.012500<br>
O 0.140500 0.739000 0.987500<br>
O 0.390500 0.761000 0.237500<br>
O 0.109500 0.239000 0.262500<br>
O 0.859500 0.261000 0.512500<br>
O 0.140500 0.739000 0.487500<br>
O 0.390500 0.761000 0.737500<br>
O 0.109500 0.239000 0.762500<br>
O 0.121000 0.224000 0.488000<br>
O 0.879000 0.776000 0.512000<br>
O 0.129000 0.724000 0.762000<br>
O 0.371000 0.276000 0.738000<br>
O 0.121000 0.224000 0.988000<br>
O 0.879000 0.776000 0.012000<br>
O 0.129000 0.724000 0.262000<br>
O 0.371000 0.276000 0.238000<br>
O 0.621000 0.224000 0.488000<br>
O 0.379000 0.776000 0.512000<br>
O 0.629000 0.724000 0.762000<br>
O 0.871000 0.276000 0.738000<br>
O 0.621000 0.224000 0.988000<br>
O 0.379000 0.776000 0.012000<br>
O 0.629000 0.724000 0.262000<br>
O 0.871000 0.276000 0.238000<br>
<br>
K_POINTS (automatic)<br>
2 4 1 1 1 1<br>
<br>
I checked quantum espresso example files 25 and in README it says one needs<br>
to set starting_ns_eigenvalues sometimes. I'm not sure whether it's the<br>
case here but I'm gonna try. Still I don't quite understand the eigenvalues<br>
and eigenvectors in write_ns routine. Are eigenvalues the energy of each of<br>
the five d orbitals? The what are the eigenvectors?<br>
<br>
That all said, if someone has experienced problems like this or knows why<br>
convergence is so slow here, please let me know.<br>
<br>
Thanks!<br>
<br>
Lai Jiang<br>
*********************************<br>
Department of Chemistry<br>
School of Arts and Sciences<br>
University of Pennsylvania<br>
*********************************<br>
231 South 34th Street, Box 46<br>
Philadelphia, PA 19104<br>
Tel: 215-573-4241<br>
Fax: 215-573-2112<br>
Email: <a href="mailto:jianglai@sas.upenn.edu" target="_blank">jianglai@sas.upenn.edu</a><br>
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</blockquote></div><br>