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- From: yx_pxmu <yx_pxmu@163.com>
- To: forum@abinit.org
- Subject: {Spam?} Re:Re: [abinit-forum] {Spam?} problem about phonon spectrum of Al
- Date: Wed, 22 Jul 2009 10:46:10 +0800 (CST)
Dear All,
Professor Matthieu Verstraete have the right answer：“
The q-point path is not quite correct, and does not pass through the high symmetry point with the crossing."
Thanks !
Professor Matthieu Verstraete have the right answer：“
The q-point path is not quite correct, and does not pass through the high symmetry point with the crossing."
Thanks !
> -----原始邮件-----
> 发件人: "matthieu verstraete" <matthieu.jean.verstraete@gmail.com>
> 发送时间: 2009年7月21日 星期二
> 收件人: forum@abinit.org
> 抄送:
> 主题: Re: [abinit-forum] {Spam?} problem about phonon spectrum of Al
>
> Hello Yuanxun,
>
> the published result is probably correct, for reasons of symmetry. The
> crossing should be real and not an "anticrossing" like what you see. I
> suspect that the q-point path you are using is not quite correct, and
> does not pass through the high symmetry point with the crossing. Could
> you check this? I presume you are using the same lattice parameter
> etc... (no strain or difference in functionals, k-points, etc...)?
> Also, your smearing is quite high, for a Fermi-Dirac smearing (you may
> want to look at the electronic temperature effects later as well...)
> Is this also what is used in the PRL?
>
> It could simply be (although a bit extreme) that you only specify 4
> digits on the q-point positions. Try a few more to see if the "gap"
> closes, or use anaddb to interpolate (much faster) with more exact
> q-point positions.
>
> Matthieu
>
> 2009/7/21 yx_pxmu <yx_pxmu@163.com>:
> > Dear everyone:
> >
> > Can I consult you a quesition about phonon spectrum of Al ?
> >
> > The question is:
> >
> > 1.When I do the calculation using the input parameter used in paper
> > [Clatterbuck et.al.:phonon instability and the ideal strength of Aluminum.
> > (PRL,91,135501)],which also use abinit software to do the calculation,I got
> > some different result along a small part of q-line (Gamma-K line)while other
> > part agrees well with the paper's result. (see the result detail in
> > attachment please! And the input file1 follows.)
> >
> > 2.To check the result , I use input file2 to calculate frequency of every q
> > point along Gamma-K line, but still get the final result as input file1.
> >
> > Thanks for looking and give some advices.
> >
> > Yuanxun
> >
> > From:
> > Shanghai Institute of ceramics chinese Academy of Science.
> >
> > Input file1 follows:
> > #####################################
> > #GS
> > ndtset 73
> > kptopt1 1
> > tolvrs1 1.0d-18
> > iscf1 5
> > #nshiftk 1
> > #shiftk 3*0
> > #------------------------------------
> > getwfk1 0
> > nqpt1 0
> > rfphon1 0
> > ######################################
> > #qpoints
> > qpt2 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
> > qpt3 0.83333333333333D-01 0.00000000000000D+00 0.00000000000000D+00
> > qpt4 0.16666666666667D+00 0.00000000000000D+00 0.00000000000000D+00
> > qpt5 0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
> > qpt6 0.33333333333333D+00 0.00000000000000D+00 0.00000000000000D+00
> > qpt7 0.41666666666667D+00 0.00000000000000D+00 0.00000000000000D+00
> > qpt8 0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
> > qpt9 0.83333333333333D-01 0.83333333333333D-01 0.00000000000000D+00
> > qpt10 0.16666666666667D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt11 0.25000000000000D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt12 0.33333333333333D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt13 0.41666666666667D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt14 0.50000000000000D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt15 -0.41666666666667D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt16 -0.33333333333333D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt17 -0.25000000000000D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt18 -0.16666666666667D+00 0.83333333333333D-01 0.00000000000000D+00
> > qpt19 -0.83333333333333D-01 0.83333333333333D-01 0.00000000000000D+00
> > qpt20 0.16666666666667D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt21 0.25000000000000D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt22 0.33333333333333D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt23 0.41666666666667D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt24 0.50000000000000D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt25 -0.41666666666667D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt26 -0.33333333333333D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt27 -0.25000000000000D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt28 -0.16666666666667D+00 0.16666666666667D+00 0.00000000000000D+00
> > qpt29 0.25000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
> > qpt30 0.33333333333333D+00 0.25000000000000D+00 0.00000000000000D+00
> > qpt31 0.41666666666667D+00 0.25000000000000D+00 0.00000000000000D+00
> > qpt32 0.50000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
> > qpt33 -0.41666666666667D+00 0.25000000000000D+00 0.00000000000000D+00
> > qpt34 -0.33333333333333D+00 0.25000000000000D+00 0.00000000000000D+00
> > qpt35 -0.25000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
> > qpt36 0.33333333333333D+00 0.33333333333333D+00 0.00000000000000D+00
> > qpt37 0.41666666666667D+00 0.33333333333333D+00 0.00000000000000D+00
> > qpt38 0.50000000000000D+00 0.33333333333333D+00 0.00000000000000D+00
> > qpt39 -0.41666666666667D+00 0.33333333333333D+00 0.00000000000000D+00
> > qpt40 -0.33333333333333D+00 0.33333333333333D+00 0.00000000000000D+00
> > qpt41 0.41666666666667D+00 0.41666666666667D+00 0.00000000000000D+00
> > qpt42 0.50000000000000D+00 0.41666666666667D+00 0.00000000000000D+00
> > qpt43 -0.41666666666667D+00 0.41666666666667D+00 0.00000000000000D+00
> > qpt44 0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
> > qpt45 0.25000000000000D+00 0.16666666666667D+00 0.83333333333333D-01
> > qpt46 0.33333333333333D+00 0.16666666666667D+00 0.83333333333333D-01
> > qpt47 0.41666666666667D+00 0.16666666666667D+00 0.83333333333333D-01
> > qpt48 0.50000000000000D+00 0.16666666666667D+00 0.83333333333333D-01
> > qpt49 -0.41666666666667D+00 0.16666666666667D+00 0.83333333333333D-01
> > qpt50 0.33333333333333D+00 0.25000000000000D+00 0.83333333333333D-01
> > qpt51 0.41666666666667D+00 0.25000000000000D+00 0.83333333333333D-01
> > qpt52 0.50000000000000D+00 0.25000000000000D+00 0.83333333333333D-01
> > qpt53 -0.41666666666667D+00 0.25000000000000D+00 0.83333333333333D-01
> > qpt54 -0.33333333333333D+00 0.25000000000000D+00 0.83333333333333D-01
> > qpt55 -0.25000000000000D+00 0.25000000000000D+00 0.83333333333333D-01
> > qpt56 -0.16666666666667D+00 0.25000000000000D+00 0.83333333333333D-01
> > qpt57 0.41666666666667D+00 0.33333333333333D+00 0.83333333333333D-01
> > qpt58 0.50000000000000D+00 0.33333333333333D+00 0.83333333333333D-01
> > qpt59 -0.41666666666667D+00 0.33333333333333D+00 0.83333333333333D-01
> > qpt60 -0.33333333333333D+00 0.33333333333333D+00 0.83333333333333D-01
> > qpt61 -0.25000000000000D+00 0.33333333333333D+00 0.83333333333333D-01
> > qpt62 0.50000000000000D+00 0.41666666666667D+00 0.83333333333333D-01
> > qpt63 -0.41666666666667D+00 0.41666666666667D+00 0.83333333333333D-01
> > qpt64 -0.33333333333333D+00 0.41666666666667D+00 0.83333333333333D-01
> > qpt65 -0.41666666666667D+00 0.50000000000000D+00 0.83333333333333D-01
> > qpt66 0.50000000000000D+00 0.33333333333333D+00 0.16666666666667D+00
> > qpt67 -0.41666666666667D+00 0.33333333333333D+00 0.16666666666667D+00
> > qpt68 -0.33333333333333D+00 0.33333333333333D+00 0.16666666666667D+00
> > qpt69 -0.41666666666667D+00 0.41666666666667D+00 0.16666666666667D+00
> > qpt70 -0.33333333333333D+00 0.41666666666667D+00 0.16666666666667D+00
> > qpt71 -0.25000000000000D+00 0.41666666666667D+00 0.16666666666667D+00
> > qpt72 -0.33333333333333D+00 0.50000000000000D+00 0.16666666666667D+00
> > qpt73 -0.25000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
> > ######################################
> > #response function
> > rfphon 1
> > rfatpol 1 1
> > rfdir 1 1 1
> > #-----------------------------------
> > nqpt 1
> > kptopt 3
> > iscf 5
> > tolvrs 1.0d-18
> > #------------------------------------
> > getwfk 1
> > ######################################
> > #structure
> > acell 3*3.98 Angstr
> > rprim 0.0 0.5 0.5
> > 0.5 0.0 0.5
> > 0.5 0.5 0.0
> > #-------------------------------------
> > ntypat 1
> > znucl 13
> > natom 1
> > typat 1*1
> > xred 0.0 0.0 0.0
> > ######################################
> > #precision control
> > occopt 3
> > tsmear 0.02
> > nband 6
> > ecut 16.0
> > ngkpt 3*12
> > nstep 60
> > #nline 1
> > ######################################
> >
> > input file2 follows:
> > #####################################
> > #GS
> > ndtset 41
> > kptopt1 1
> > tolvrs1 1.0d-18
> > iscf1 5
> > ######################################
> > #response function
> > #-----------------------------------
> > nqpt2 1
> > qpt2 0.2500 0.6250 0.6250
> > kptopt2 3
> > iscf2 -2
> > tolwfr2 1.0d-18
> > #------------------------------------
> > getwfk2 1
> > getden2 1
> > ######################################
> > rfphon3 1
> > rfatpol3 1 1
> > rfdir3 1 1 1
> > #-----------------------------------
> > nqpt3 1
> > qpt3 0.2500 0.6250 0.6250
> > kptopt3 3
> > iscf3 5
> > tolvrs3 1.0d-18
> > #------------------------------------
> > getwfk3 1
> > getwfq3 -1
> > ######################################
> > nqpt4 1
> > qpt4 0.2458 0.6146 0.6146
> > kptopt4 3
> > iscf4 -2
> > tolwfr4 1.0d-18
> > #------------------------------------
> > getwfk4 1
> > getden4 1
> > ######################################
> > rfphon5 1
> > rfatpol5 1 1
> > rfdir5 1 1 1
> > #-----------------------------------
> > nqpt5 1
> > qpt5 0.2458 0.6146 0.6146
> > kptopt5 3
> > iscf5 5
> > tolvrs5 1.0d-18
> > #------------------------------------
> > getwfk5 1
> > getwfq5 -1
> > ######################################
> > nqpt6 1
> > qpt6 0.2417 0.6042 0.6042
> > kptopt6 3
> > iscf6 -2
> > tolwfr6 1.0d-18
> > #------------------------------------
> > getwfk6 1
> > getden6 1
> > ######################################
> > rfphon7 1
> > rfatpol7 1 1
> > rfdir7 1 1 1
> > #-----------------------------------
> > nqpt7 1
> > qpt7 0.2417 0.6042 0.6042
> > kptopt7 3
> > iscf7 5
> > tolvrs7 1.0d-18
> > #------------------------------------
> > getwfk7 1
> > getwfq7 -1
> > ######################################
> > nqpt8 1
> > qpt8 0.2375 0.5938 0.5938
> > kptopt8 3
> > iscf8 -2
> > tolwfr8 1.0d-18
> > #------------------------------------
> > getwfk8 1
> > getden8 1
> > ######################################
> > rfphon9 1
> > rfatpol9 1 1
> > rfdir9 1 1 1
> > #-----------------------------------
> > nqpt9 1
> > qpt9 0.2375 0.5938 0.5938
> > kptopt9 3
> > iscf9 5
> > tolvrs9 1.0d-18
> > #------------------------------------
> > getwfk9 1
> > getwfq9 -1
> > ######################################
> > nqpt10 1
> > qpt10 0.2333 0.5833 0.5833
> > kptopt10 3
> > iscf10 -2
> > tolwfr10 1.0d-18
> > #------------------------------------
> > getwfk10 1
> > getden10 1
> > ######################################
> > rfphon11 1
> > rfatpol11 1 1
> > rfdir11 1 1 1
> > #-----------------------------------
> > nqpt11 1
> > qpt11 0.2333 0.5833 0.5833
> > kptopt11 3
> > iscf11 5
> > tolvrs11 1.0d-18
> > #------------------------------------
> > getwfk11 1
> > getwfq11 -1
> > ######################################
> > nqpt12 1
> > qpt12 0.2292 0.5729 0.5729
> > kptopt12 3
> > iscf12 -2
> > tolwfr12 1.0d-18
> > #------------------------------------
> > getwfk12 1
> > getden12 1
> > ######################################
> > rfphon13 1
> > rfatpol13 1 1
> > rfdir13 1 1 1
> > #-----------------------------------
> > nqpt13 1
> > qpt13 0.2292 0.5729 0.5729
> > kptopt13 3
> > iscf13 5
> > tolvrs13 1.0d-18
> > #------------------------------------
> > getwfk13 1
> > getwfq13 -1
> > ######################################
> > nqpt14 1
> > qpt14 0.2250 0.5625 0.5625
> > kptopt14 3
> > iscf14 -2
> > tolwfr14 1.0d-18
> > #------------------------------------
> > getwfk14 1
> > getden14 1
> > ######################################
> > rfphon15 1
> > rfatpol15 1 1
> > rfdir15 1 1 1
> > #-----------------------------------
> > nqpt15 1
> > qpt15 0.2250 0.5625 0.5625
> > kptopt15 3
> > iscf15 5
> > tolvrs15 1.0d-18
> > #------------------------------------
> > getwfk15 1
> > getwfq15 -1
> > ######################################
> > nqpt16 1
> > qpt16 0.2208 0.5521 0.5521
> > kptopt16 3
> > iscf16 -2
> > tolwfr16 1.0d-18
> > #------------------------------------
> > getwfk16 1
> > getden16 1
> > ######################################
> > rfphon17 1
> > rfatpol17 1 1
> > rfdir17 1 1 1
> > #-----------------------------------
> > nqpt17 1
> > qpt17 0.2208 0.5521 0.5521
> > kptopt17 3
> > iscf17 5
> > tolvrs17 1.0d-18
> > #------------------------------------
> > getwfk17 1
> > getwfq17 -1
> > ######################################
> > nqpt18 1
> > qpt18 0.2167 0.5417 0.5417
> > kptopt18 3
> > iscf18 -2
> > tolwfr18 1.0d-18
> > #------------------------------------
> > getwfk18 1
> > getden18 1
> > ######################################
> > rfphon19 1
> > rfatpol19 1 1
> > rfdir19 1 1 1
> > #-----------------------------------
> > nqpt19 1
> > qpt19 0.2167 0.5417 0.5417
> > kptopt19 3
> > iscf19 5
> > tolvrs19 1.0d-18
> > #------------------------------------
> > getwfk19 1
> > getwfq19 -1
> > ######################################
> > nqpt20 1
> > qpt20 0.2125 0.5313 0.5313
> > kptopt20 3
> > iscf20 -2
> > tolwfr20 1.0d-18
> > #------------------------------------
> > getwfk20 1
> > getden20 1
> > ######################################
> > rfphon21 1
> > rfatpol21 1 1
> > rfdir21 1 1 1
> > #-----------------------------------
> > nqpt21 1
> > qpt21 0.2125 0.5313 0.5313
> > kptopt21 3
> > iscf21 5
> > tolvrs21 1.0d-18
> > #------------------------------------
> > getwfk21 1
> > getwfq21 -1
> > ######################################
> > nqpt22 1
> > qpt22 0.2083 0.5208 0.5208
> > kptopt22 3
> > iscf22 -2
> > tolwfr22 1.0d-18
> > #------------------------------------
> > getwfk22 1
> > getden22 1
> > ######################################
> > rfphon23 1
> > rfatpol23 1 1
> > rfdir23 1 1 1
> > #-----------------------------------
> > nqpt23 1
> > qpt23 0.2083 0.5208 0.5208
> > kptopt23 3
> > iscf23 5
> > tolvrs23 1.0d-18
> > #------------------------------------
> > getwfk23 1
> > getwfq23 -1
> > ######################################
> > nqpt24 1
> > qpt24 0.2042 0.5104 0.5104
> > kptopt24 3
> > iscf24 -2
> > tolwfr24 1.0d-18
> > #------------------------------------
> > getwfk24 1
> > getden24 1
> > ######################################
> > rfphon25 1
> > rfatpol25 1 1
> > rfdir25 1 1 1
> > #-----------------------------------
> > nqpt25 1
> > qpt25 0.2042 0.5104 0.5104
> > kptopt25 3
> > iscf25 5
> > tolvrs25 1.0d-18
> > #------------------------------------
> > getwfk25 1
> > getwfq25 -1
> > ######################################
> > nqpt26 1
> > qpt26 0.2000 0.5000 0.5000
> > kptopt26 3
> > iscf26 -2
> > tolwfr26 1.0d-18
> > #------------------------------------
> > getwfk26 1
> > getden26 1
> > ######################################
> > rfphon27 1
> > rfatpol27 1 1
> > rfdir27 1 1 1
> > #-----------------------------------
> > nqpt27 1
> > qpt27 0.2000 0.5000 0.5000
> > kptopt27 3
> > iscf27 5
> > tolvrs27 1.0d-18
> > #------------------------------------
> > getwfk27 1
> > getwfq27 -1
> > ######################################
> > nqpt28 1
> > qpt28 0.1958 0.4896 0.4896
> > kptopt28 3
> > iscf28 -2
> > tolwfr28 1.0d-18
> > #------------------------------------
> > getwfk28 1
> > getden28 1
> > ######################################
> > rfphon29 1
> > rfatpol29 1 1
> > rfdir29 1 1 1
> > #-----------------------------------
> > nqpt29 1
> > qpt29 0.1958 0.4896 0.4896
> > kptopt29 3
> > iscf29 5
> > tolvrs29 1.0d-18
> > #------------------------------------
> > getwfk29 1
> > getwfq29 -1
> > ######################################
> > nqpt30 1
> > qpt30 0.1917 0.4792 0.4792
> > kptopt30 3
> > iscf30 -2
> > tolwfr30 1.0d-18
> > #------------------------------------
> > getwfk30 1
> > getden30 1
> > ######################################
> > rfphon31 1
> > rfatpol31 1 1
> > rfdir31 1 1 1
> > #-----------------------------------
> > nqpt31 1
> > qpt31 0.1917 0.4792 0.4792
> > kptopt31 3
> > iscf31 5
> > tolvrs31 1.0d-18
> > #------------------------------------
> > getwfk31 1
> > getwfq31 -1
> > ######################################
> > nqpt32 1
> > qpt32 0.1875 0.4688 0.4688
> > kptopt32 3
> > iscf32 -2
> > tolwfr32 1.0d-18
> > #------------------------------------
> > getwfk32 1
> > getden32 1
> > ######################################
> > rfphon33 1
> > rfatpol33 1 1
> > rfdir33 1 1 1
> > #-----------------------------------
> > nqpt33 1
> > qpt33 0.1875 0.4688 0.4688
> > kptopt33 3
> > iscf33 5
> > tolvrs33 1.0d-18
> > #------------------------------------
> > getwfk33 1
> > getwfq33 -1
> > ######################################
> > nqpt34 1
> > qpt34 0.1833 0.4583 0.4583
> > kptopt34 3
> > iscf34 -2
> > tolwfr34 1.0d-18
> > #------------------------------------
> > getwfk34 1
> > getden34 1
> > ######################################
> > rfphon35 1
> > rfatpol35 1 1
> > rfdir35 1 1 1
> > #-----------------------------------
> > nqpt35 1
> > qpt35 0.1833 0.4583 0.4583
> > kptopt35 3
> > iscf35 5
> > tolvrs35 1.0d-18
> > #------------------------------------
> > getwfk35 1
> > getwfq35 -1
> > ######################################
> > nqpt36 1
> > qpt36 0.1792 0.4479 0.4479
> > kptopt36 3
> > iscf36 -2
> > tolwfr36 1.0d-18
> > #------------------------------------
> > getwfk36 1
> > getden36 1
> > ######################################
> > rfphon37 1
> > rfatpol37 1 1
> > rfdir37 1 1 1
> > #-----------------------------------
> > nqpt37 1
> > qpt37 0.1792 0.4479 0.4479
> > kptopt37 3
> > iscf37 5
> > tolvrs37 1.0d-18
> > #------------------------------------
> > getwfk37 1
> > getwfq37 -1
> > ######################################
> > nqpt38 1
> > qpt38 0.1750 0.4375 0.4375
> > kptopt38 3
> > iscf38 -2
> > tolwfr38 1.0d-18
> > #------------------------------------
> > getwfk38 1
> > getden38 1
> > ######################################
> > rfphon39 1
> > rfatpol39 1 1
> > rfdir39 1 1 1
> > #-----------------------------------
> > nqpt39 1
> > qpt39 0.1750 0.4375 0.4375
> > kptopt39 3
> > iscf39 5
> > tolvrs39 1.0d-18
> > #------------------------------------
> > getwfk39 1
> > getwfq39 -1
> > ######################################
> > nqpt40 1
> > qpt40 0.1708 0.4271 0.4271
> > kptopt40 3
> > iscf40 -2
> > tolwfr40 1.0d-18
> > #------------------------------------
> > getwfk40 1
> > getden40 1
> > ######################################
> > rfphon41 1
> > rfatpol41 1 1
> > rfdir41 1 1 1
> > #-----------------------------------
> > nqpt41 1
> > qpt41 0.1708 0.4271 0.4271
> > kptopt41 3
> > iscf41 5
> > tolvrs41 1.0d-18
> > #------------------------------------
> > getwfk41 1
> > getwfq41 -1
> > ######################################
> > #structure
> > acell 3*3.98 Angstr
> > rprim 0.0 0.5 0.5
> > 0.5 0.0 0.5
> > 0.5 0.5 0.0
> > #-------------------------------------
> > ntypat 1
> > znucl 13
> > natom 1
> > typat 1*1
> > xred 0.0 0.0 0.0
> > ######################################
> > #precision control
> > occopt 3
> > tsmear 0.01
> > nband 8
> > ecut 16.0
> > ngkpt 3*12
> > nstep 60
> > ######################################
> >
> >
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> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Matthieu Verstraete
>
> European Theoretical Spectroscopy Facility (ETSF)
> Dpto. Fisica de Materiales,
> U. del Pais Vasco,
> Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
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>
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> http://www-users.york.ac.uk/~mjv500
>
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- [abinit-forum] {Spam?} problem about phonon spectrum of Al, yx_pxmu, 07/21/2009
- Re: [abinit-forum] {Spam?} problem about phonon spectrum of Al, matthieu verstraete, 07/21/2009
- {Spam?} Re:Re: [abinit-forum] {Spam?} problem about phonon spectrum of Al, yx_pxmu, 07/22/2009
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