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["徐" <lanqingxu@fjnu.edu.cn>]

Dear Matteo,
I simply plot the omega ,PHDOS ,PJDOS[1],PJDOS[2] columes and compare results 
with A.H.Romero et al.(PRB2008,78,224302). Their x axis is phonon frequency 
from 0 to 250cm-1, my x axis is omega. The overall agreement is bad.Should I 
convert omega to phonon frequency? I'm not sure about the formula. The output 
PHDOS file pls see the attached document.
Thank you very much for your kind help!
Best regards,
sincerely yours
  shelleny

>From: "Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>
>Reply-To: forum@abinit.org
>To: forum@abinit.org
>Subject: Re: [abinit-forum] negative  Phonon frequency at gamma and 
>wrongPHDOS
>Date:Fri, 24 Jul 2009 12:14:32 +0200
>
>>   Dear forum users,
>> I'm following tutor of RF2 and calculating phonon dispersion curve and
>> PDOS for PbTe. The psudopotential files are 82pb.pspnc and
>> 52te.pspnc(LDA), ecut 30, ngkpt 3*4.  The curious thing is that abinit
>> gave out negative  Phonon energy and frequency in the output file as
>> following;
>>
>> Phonon wavevector (reduced coordinates) :  0.00000  0.00000  0.00000
>>  Phonon energies in Hartree :
>>   -2.656610E-07 -2.656575E-07 -2.656473E-07  2.114512E-04  2.114512E-04
>>    2.114512E-04
>>
>> But after analyzed ddb anaddb gave out zero Phonon energy and frequency at
>> gamma.
>>
>>   Phonon at Gamma, with non-analyticity in the
>>   direction (cartesian coordinates)  1.00000  0.00000  0.00000
>>  Phonon energies in Hartree :
>>    0.000000E+00  0.000000E+00  0.000000E+00  2.114513E-04  2.114514E-04
>>    4.680436E-04
>>  Phonon frequencies in cm-1    :
>> -  0.000000E+00  0.000000E+00  0.000000E+00  4.640819E+01  4.640822E+01
>> -  1.027237E+02
>>
>> Is it natural or not?
>> What's more, I use prtdos 1 to print the PDOS. But the output PHDOS has
>> omiga from -0.29933    to 17.18245  and the total distribution isn't
>> right. Is there anything wrong?
>> The two input files are as following. Any comments will be appreciated.
>> Thank you in advance.
>>
> Dear Shelleny,
>
> What do you mean with "is not right"?
> Are you are trying to reproduce previous calculations?
>
> Note that the non-zero PHDOS at imaginary frequencies might be due to phonon
> instabilities in the Brillouin zone (non necessarily at Gamma).
> These vibrational instabilities might appear after the Fourier
>interpolation of the
> dynamical matrix on the dense q-mesh used to calculate the density of
>states.
> Did you plot the phonon dispersion along high symmetry lines in the BZ?
>
> Best Regards,
> Matteo Giantomassi
>
>
>> Best regards,
>> shelleny
>>
>> #####abinis input file:#####################
>> ndtset 10
>> #Datasets 1 : GS
>> getwfk1 0
>> kptopt1 1
>> nqpt1 0
>> tolvrs1 1.0d-18
>> rfphon1 0
>> #q vectors
>> nqpt 1
>>      qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
>>      qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
>>      qpt4   2.50000000E-01  0.00000000E+00  0.00000000E+00
>>      qpt5   5.00000000E-01  0.00000000E+00  0.00000000E+00
>>      qpt6   2.50000000E-01  2.50000000E-01  0.00000000E+00
>>      qpt7   5.00000000E-01  2.50000000E-01  0.00000000E+00
>>      qpt8  -2.50000000E-01  2.50000000E-01  0.00000000E+00
>>      qpt9   5.00000000E-01  5.00000000E-01  0.00000000E+00
>>      qpt10 -2.50000000E-01  5.00000000E-01  2.50000000E-01
>> #Dataset 2 : ddk
>>  rfelfd2   2
>>  rfphon2   0
>>  kptopt2   2
>>  iscf2     -3
>> tolvrs2 0.0
>> tolwfr2 1.0d-22
>> #Dataset 3: electric field + phonon response at gamma
>>  rfelfd3  3
>>  getddk3  -1
>>  kptopt3   2
>> #Dataset 4-74: phonon perturb
>> getwfk 1
>> kptopt 3
>> rfphon 1
>> rfatpol 1 2
>> rfdir 1 1 1
>> tolvrs 1.0d-8
>> # non-spinor wavefunctions, without SO coupling
>>  nband   5
>> #Common data
>>  acell 3*4.5672  Angstroms
>>  angdeg 60 60 60
>>  chkprim 0
>>  ecut  30
>>  natom  2
>>  ntypat  2
>>  typat  1 2
>>  xred    3*0.0d0
>>          3*0.5d0
>>  znucl 82 52
>> #Kpt grid
>> ngkpt 3*4
>> nshiftk 4
>> shiftk 0.5 0.5 0.5
>>        0.5 0   0
>>        0   0.5 0
>>        0   0   0.5
>> #SCF
>>  iscf  5
>>  diemac 10
>>  nstep    100
>>
>>
>> ######anaddb  input file#########################
>> !Flags
>>  dieflag   1     ! Frequency-dependent Dielectric tensor flag
>>  ifcflag   1     ! Interatomic force constant flag
>>  thmflag   1     ! Thermodynamical properties flag
>> !Wavevector grid number 1 (coarse grid, from DDB)
>>   brav    1      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
>>   ngqpt   4  4  4   ! Monkhorst-Pack indices
>>   nqshft  1         ! number of q-points in repeated basic q-cell
>>   q1shft  3*0.0
>> !Effective charges
>>      asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
>>   chneut   1     ! Charge neutrality requirement for effective charges.
>> !Interatomic force constant info
>>   dipdip  1      ! Dipole-dipole interaction treatment
>>   ifcana  1      ! Analysis of the IFCs
>>   ifcout 16      ! Number of IFC's written in the output, per atom
>>   natifc  2      ! Number of atoms in the cell for which ifc's are
>> analysed
>>    atifc  1 2    ! List of atoms
>> !Phonon band structure output for band2eps - See note near end for
>> ! dealing with gamma LO-TO splitting issue.
>>    eivec  4
>>    prtdos 1
>> !Wavevector list number 1 (Reduced coordinates and normalization factor)
>>   nph1l    41      ! number of phonons in list 1
>>   qph1l   0.5000  0.5000  0.5000   1.0    !(L point)
>>           0.5500  0.5500  0.5500   1.0
>>           0.6000  0.6000  0.6000   1.0
>>           0.6500  0.6500  0.6500   1.0
>>           0.7000  0.7000  0.7000   1.0
>>           0.7500  0.7500  0.7500   1.0
>>           0.8000  0.8000  0.8000   1.0
>>           0.8500  0.8500  0.8500   1.0
>>           0.9000  0.9000  0.9000   1.0
>>           0.9500  0.9500  0.9500   1.0
>>           1.0000  1.0000  1.0000   1.0    !(gamma point)
>>           0.9500  0.9500  1.0000   1.0
>>           0.9000  0.9000  1.0000   1.0
>>           0.8500  0.8500  1.0000   1.0
>>           0.8000  0.8000  1.0000   1.0
>>           0.7500  0.7500  1.0000   1.0
>>           0.7000  0.7000  1.0000   1.0
>>           0.6500  0.6500  1.0000   1.0
>>           0.6000  0.6000  1.0000   1.0
>>           0.5500  0.5500  1.0000   1.0
>>           0.5000  0.5000  1.0000   1.0    !(X point)
>>           0.4875  0.4875  0.9750   1.0
>>           0.4750  0.4750  0.9500   1.0
>>           0.4625  0.4625  0.9250   1.0
>>           0.4500  0.4500  0.9000   1.0
>>           0.4375  0.4375  0.8750   1.0
>>           0.4250  0.4250  0.8500   1.0
>>           0.4125  0.4125  0.8250   1.0
>>           0.4000  0.4000  0.8000   1.0
>>           0.3875  0.3875  0.7750   1.0
>>           0.3750  0.3750  0.7500   1.0    !(K point)
>>           0.3375  0.3375  0.6750   1.0
>>           0.3000  0.3000  0.6000   1.0
>>           0.2625  0.2625  0.5250   1.0
>>           0.2250  0.2250  0.4500   1.0
>>           0.1875  0.1875  0.3750   1.0
>>           0.1500  0.1500  0.3000   1.0
>>           0.1125  0.1125  0.2250   1.0
>>           0.0750  0.0750  0.1500   1.0
>>           0.0375  0.0375  0.0750   1.0
>>           0.0000  0.0000  0.0000   1.0    !(gamma point)
>>
>> !Wavevector list number 2 (Cartesian directions for non-analytic gamma
>> phonons)
>>   nph2l    1       ! number of directions in list 2
>>   qph2l   1.0  0.0  0.0    0.0
>> !Wavevector grid number 2 (series of fine grids, extrapolated from interat
>> forces)
>>   ng2qpt   20 20 20  ! sample the BZ up to ngqpt2
>>   ngrids   5         ! number of grids of increasing size
>>   q2shft   3*0.0
>> !Thermal information
>>   nchan   1250   ! # of channels for the DOS with channel width 1 cm-1
>>   nwchan  5      ! # of different channel widths from this integer down to
>> 1 cm-1
>>   thmtol  0.030  ! Tolerance on thermodynamical function fluctuations
>>   ntemper 90     ! Number of temperatures
>>   temperinc 2.  ! Increment of temperature in K for temperature
>> dependency
>>   tempermin 4.  ! Minimal temperature in Kelvin
>> # This line added when defaults were changed (v5.3) to keep the previous,
>> old behaviour
>>   symdynmat 0
>>
>
>
> #
# Phonon density of states and projected DOS generated by anaddb
#
# energy in Ha , DOS in states/Ha
# Gaussian method with smearing =   2.27816763E-05Ha , nqibz = 256
#
# omega     PHDOS    IPHDOS   PJDOS[1]  IPJDOS[1] ...
#
   -0.00001   10.30077    0.00002    6.55177    0.00001    3.74900    0.00001
   -0.00001   13.61581    0.00009    8.72099    0.00006    4.89482    0.00003
   -0.00000   18.12167    0.00017   11.69143    0.00011    6.43024    0.00006
    0.00000   24.27741    0.00028   15.77536    0.00018    8.50205    0.00010
    0.00001   32.64944    0.00043   21.36187    0.00028   11.28757    0.00015
    0.00001   43.90887    0.00063   28.91958    0.00041   14.98929    0.00022
    0.00002   58.83887    0.00090   39.00787    0.00059   19.83100    0.00031
    0.00002   78.36880    0.00125   52.30769    0.00083   26.06111    0.00043
    0.00003  103.65050    0.00173   69.68208    0.00114   33.96842    0.00058
    0.00003  136.18373    0.00235   92.27039    0.00156   43.91334    0.00078
    0.00003  177.98234    0.00316  121.60993    0.00212   56.37242    0.00104
    0.00004  231.75458    0.00421  159.76626    0.00285   71.98832    0.00137
    0.00004  301.05483    0.00559  209.44264    0.00380   91.61219    0.00179
    0.00005  390.35827    0.00736  274.03493    0.00505  116.32334    0.00232
    0.00005  505.01774    0.00966  357.60397    0.00668  147.41377    0.00299
    0.00006  651.08546    0.01263  464.75307    0.00880  186.33238    0.00384
    0.00006  835.01529    0.01644  600.42133    0.01153  234.59397    0.00490
    0.00007 1063.29455    0.02128  769.62635    0.01504  293.66821    0.00624
    0.00007 1342.07632    0.02740  977.20567    0.01949  364.87065    0.00791
    0.00008 1676.88310    0.03504 1227.60589    0.02508  449.27721    0.00995
    0.00008 2072.42683    0.04448 1524.75060    0.03203  547.67623    0.01245
    0.00008 2532.54370    0.05602 1871.98548    0.04056  660.55823    0.01546
    0.00009 3060.18920    0.06996 2272.06081    0.05091  788.12839    0.01905
    0.00009 3657.39971    0.08663 2727.08440    0.06334  930.31532    0.02329
    0.00010 4325.12092    0.10633 3238.37325    0.07809 1086.74767    0.02824
    0.00010 5062.83894    0.12940 3806.15911    0.09544 1256.67983    0.03396
    0.00011 5868.02270    0.15614 4429.15519    0.11562 1438.86750    0.04052
    0.00011 6735.47058    0.18683 5104.05325    0.13887 1631.41733    0.04795
    0.00012 7656.72068    0.22171 5825.06708    0.16541 1831.65361    0.05630
    0.00012 8619.70049    0.26099 6583.64962    0.19541 2036.05087    0.06558
    0.00013 9608.74846    0.30477 7368.47744    0.22898 2240.27102    0.07578
    0.0001310605.04816    0.35309 8165.72849    0.26619 2439.31967    0.08690
    0.0001311587.41224    0.40588 8959.60514    0.30701 2627.80710    0.09887
    0.0001412533.28089    0.46299 9733.00529    0.35136 2800.27560    0.11163
    0.0001413419.78917    0.5241310468.24378    0.39906 2951.54539    0.12508
    0.0001514224.81064    0.5889511147.77329    0.44985 3077.03735    0.13910
    0.0001514927.96987    0.6569611754.92163    0.50341 3173.04824    0.15356
    0.0001615511.68340    0.7276412274.71165    0.55934 3236.97175    0.16830
    0.0001615962.29181    0.8003712694.82358    0.61718 3267.46823    0.18319
    0.0001716271.27121    0.8745113006.68898    0.67644 3264.58223    0.19807
    0.0001716436.38733    0.9494013206.59235    0.73661 3229.79498    0.21278
    0.0001816462.53895    1.0244113296.55187    0.79720 3165.98709    0.22721
    0.0001816361.99281    1.0989613284.70714    0.85773 3077.28567    0.24123
    0.0001816153.77676    1.1725613184.99198    0.91780 2968.78478    0.25476
    0.0001915862.16162    1.2448313016.00657    0.97711 2846.15504    0.26772
    0.0001915514.37244    1.3155212799.18377    1.03543 2715.18867    0.28010
    0.0002015137.85464    1.3844912556.50752    1.09264 2581.34712    0.29186
    0.0002014757.51823    1.4517312308.13571    1.14872 2449.38252    0.30302
    0.0002114393.37263    1.5173212070.28378    1.20371 2323.08885    0.31360
    0.0002114058.86302    1.5813711853.65266    1.25772 2205.21036    0.32365
    0.0002213760.07560    1.6440711662.57340    1.31086 2097.50220    0.33321
    0.0002213495.84342    1.7055611494.93259    1.36324 2000.91083    0.34232
    0.0002313258.68931    1.7659711342.86334    1.41492 1915.82597    0.35105
    0.0002313036.48917    1.8253711194.13650    1.46592 1842.35267    0.35945
    0.0002412814.70584    1.8837611034.14579    1.51620 1780.56005    0.36756
    0.0002412579.00109    1.9410710848.32399    1.56563 1730.67710    0.37545
    0.0002412317.96283    1.9972010624.74150    1.61404 1693.22133    0.38316
    0.0002512025.59604    2.0519910356.53737    1.66122 1669.05867    0.39077
    0.0002511703.15514    2.1053110043.75445    1.70699 1659.40069    0.39833
    0.0002611359.89512    2.15707 9694.14663    1.75116 1665.74849    0.40592
    0.0002611012.43259    2.20725 9322.63895    1.79363 1689.79365    0.41361
    0.0002710682.64468    2.25592 8949.35649    1.83441 1733.28819    0.42151
    0.0002710394.35617    2.30328 8596.45616    1.87358 1797.90000    0.42970
    0.0002810169.38989    2.34962 8284.31236    1.91132 1885.07752    0.43829
    0.0002810023.78061    2.39529 8027.82497    1.94790 1995.95563    0.44739
    0.00029 9964.99485    2.44069 7833.65497    1.98359 2131.33988    0.45710
    0.00029 9990.82455    2.48621 7699.01974    2.01867 2291.80481    0.46754
    0.0002910090.26472    2.53219 7612.33337    2.05336 2477.93135    0.47883
    0.0003010246.23536    2.57887 7555.54877    2.08778 2690.68659    0.49109
    0.0003010439.58446    2.62644 7507.66682    2.12199 2931.91765    0.50445
    0.0003110653.52092    2.67498 7448.62986    2.15593 3204.89106    0.51905
    0.0003110877.53820    2.72454 7362.77229    2.18948 3514.76591    0.53507
    0.0003211110.00897    2.77516 7241.15893    2.22247 3868.85004    0.55269
    0.0003211358.91252    2.82692 7082.44328    2.25474 4276.46925    0.57218
    0.0003311640.52643    2.87996 6892.23084    2.28614 4748.29559    0.59381
    0.0003311976.29540    2.93453 6681.24401    2.31658 5295.05139    0.61794
    0.0003412388.42187    2.99097 6462.78611    2.34603 5925.63576    0.64494
    0.0003412894.96679    3.04972 6250.06804    2.37451 6644.89875    0.67522
    0.0003413505.37694    3.11126 6053.90359    2.40209 7451.47335    0.70917
    0.0003514217.34459    3.17604 5881.13740    2.42889 8336.20719    0.74715
    0.0003515015.73424    3.24446 5733.98807    2.45501 9281.74617    0.78944
    0.0003615873.97393    3.31678 5610.30607    2.4805810263.66786    0.83621
    0.0003616757.83412    3.39314 5504.58862    2.5056611253.24551    0.88748
    0.0003717630.98430    3.47347 5409.47813    2.5303112221.50616    0.94316
    0.0003718461.24627    3.55759 5317.40829    2.5545313143.83798    1.00305
    0.0003819226.18726    3.64519 5222.05970    2.5783314004.12755    1.06686
    0.0003819916.71528    3.73593 5119.34747    2.6016514797.36781    1.13428
    0.0003920537.68563    3.82951 5007.77555    2.6244715529.91009    1.20504
    0.0003921105.14354    3.92567 4888.13843    2.6467416217.00511    1.27893
    0.0003921640.58336    4.02427 4762.69642    2.6684416877.88694    1.35583
    0.0004022163.32905    4.12526 4634.06512    2.6895617529.26393    1.43570
    0.0004022682.66325    4.22861 4504.11499    2.7100818178.54826    1.51853
    0.0004123191.52490    4.33428 4373.16212    2.7300018818.36278    1.60427
    0.0004123663.38999    4.44209 4239.65028    2.7493219423.73970    1.69277
    0.0004224053.36123    4.55169 4100.39846    2.7680019952.96278    1.78368
    0.0004224303.61753    4.66242 3951.34768    2.7860120352.26986    1.87642
    0.0004324352.38993    4.77338 3788.61931    2.8032720563.77061    1.97011
    0.0004324144.76613    4.88339 3609.62352    2.8197220535.14261    2.06368
    0.0004423643.10941    4.99112 3413.94772    2.8352720229.16169    2.15585
    0.0004422834.87310    5.09516 3203.81230    2.8498719631.06079    2.24529
    0.0004421736.13259    5.19420 2983.98729    2.8634718752.14530    2.33073
    0.0004520390.11972    5.28710 2761.19130    2.8760517628.92842    2.41106
    0.0004518861.17322    5.37304 2543.10818    2.8876316318.06504    2.48541
    0.0004617225.50514    5.45153 2337.22966    2.8982814888.27548    2.55324
    0.0004615560.76594    5.52243 2149.75045    2.9080813411.01549    2.61435
    0.0004713936.44613    5.58593 1984.70811    2.9171211951.73802    2.66881
    0.0004712406.72474    5.64246 1843.49238    2.9255210563.23236    2.71694
    0.0004811006.64704    5.69261 1724.76954    2.93338 9281.87750    2.75923
    0.00048 9751.72480    5.73704 1624.79801    2.94078 8126.92679    2.79626
    0.00049 8640.40963    5.77641 1538.06125    2.94779 7102.34838    2.82862
    0.00049 7658.50638    5.81130 1458.11404    2.95443 6200.39234    2.85687
    0.00049 6784.47806    5.84221 1378.52238    2.96071 5405.95568    2.88150
    0.00050 5994.68139    5.86953 1293.77015    2.96661 4700.91125    2.90292
    0.00050 5267.77704    5.89353 1200.00763    2.97208 4067.76942    2.92145
    0.00051 4587.81154    5.91443 1095.53248    2.97707 3492.27907    2.93736
    0.00051 3945.73272    5.93241  980.92836    2.98154 2964.80436    2.95087
    0.00052 3339.35995    5.94763  858.84163    2.98545 2480.51832    2.96217
    0.00052 2772.06797    5.96026  733.44275    2.98879 2038.62522    2.97146
    0.00053 2250.62864    5.97051  609.68121    2.99157 1640.94743    2.97894
    0.00053 1782.75435    5.97863  492.48242    2.99382 1290.27193    2.98482
    0.00054 1374.87199    5.98490  386.03847    2.99557  988.83353    2.98932
    0.00054 1030.53260    5.98959  293.31248    2.99691  737.22013    2.99268
    0.00054  749.66150    5.99301  215.81687    2.99789  533.84462    2.99512
    0.00055  528.63623    5.99542  153.65951    2.99859  374.97672    2.99682
    0.00055  361.00323    5.99706  105.79685    2.99908  255.20638    2.99799
    0.00056  238.54774    5.99815   70.40282    2.99940  168.14492    2.99875
    0.00056  152.42513    5.99884   45.25975    2.99960  107.16539    2.99924
    0.00057   94.12604    5.99927   28.09756    2.99973   66.02849    2.99954
    0.00057   56.14723    5.99953   16.83884    2.99981   39.30838    2.99972
    0.00058   32.33972    5.99968    9.73902    2.99985   22.60071    2.99982
    0.00058   17.97971    5.99976    5.43455    2.99988   12.54516    2.99988
    0.00059    9.64575    5.99980    2.92521    2.99989    6.72054    2.99991
    0.00059    4.99208    5.99983    1.51847    2.99990    3.47361    2.99993
    0.00059    2.49182    5.99984    0.76002    2.99990    1.73180    2.99994
    0.00060    1.19936    5.99984    0.36673    2.99990    0.83263    2.99994
    0.00060    0.55654    5.99984    0.17056    2.99990    0.38598    2.99994
    0.00061    0.24893    5.99985    0.07645    2.99990    0.17248    2.99994
    0.00061    0.10731    5.99985    0.03302    2.99990    0.07429    2.99994
    0.00062    0.04458    5.99985    0.01374    2.99990    0.03083    2.99994
    0.00062    0.01784    5.99985    0.00551    2.99990    0.01233    2.99994
    0.00063    0.00688    5.99985    0.00213    2.99990    0.00475    2.99994
    0.00063    0.00255    5.99985    0.00079    2.99990    0.00176    2.99994