[Pw_forum] s_psi_nc_ (Lorenzo Paulatto)45
clie
clie at aphy.iphy.ac.cn
Mon May 18 15:21:37 CEST 2009
Dear Profssor,
yes, it is the CVS version. Thank you very much.
-----------------------------------------------
Ex5 group Extreme Condition Physics, Institute of Physics, Chinese
Academy of Sciences, P. O. Box 603, Beijing, 100190, People’s Republic of
China
>
> On Mon, May 18, 2009 14:08, clie wrote:
>> Dear friends,
>> I am compiling the QE package,but some error emergences like following
>
> which version of QE are you compiling? If it is a cvs version you may try
> to rebuild the dependecy tree with "make depend" before compiling.
>
>> libpw.a (s_lpsi.o); in function 's_lpsi_':
>> s_lpsi.f90:(.text+ox1c9) undefined reference to 's_psi_nc_'
>> make: ***[pw.x] Error 2
>
> The way this function was called has been changed a bit in the last few
> month but, as far as I know, only in the CVS version
>
> regards
>
> --
> Lorenzo Paulatto
> SISSA & DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www: http://people.sissa.it/~paulatto/
>
>
>
> ----------------------------------------------------------------
> SISSA Webmail https://webmail.sissa.it/
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>
>
>
> ------------------------------
>
> Message: 8
> Date: Mon, 18 May 2009 15:07:46 +0200
> From: Gabriele Sclauzero <sclauzer at sissa.it>
> Subject: Re: [Pw_forum] Re hubbard U and stable structure
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4A115DA2.5030303 at sissa.it>
> Content-Type: text/plain; charset=us-ascii; format=flowed
>
>
>
> Naol Regassa wrote:
>> Dear GS
>>
>> Thank you for responding to my question.
>> In my question I said "more effective" because I seen some changes on
>> the band structure of cubic ferromagnetic by adding U.But not as
>> effective ( it won't make totally an insulator) as the one I have seen
>> on the (experimentally found) stable structure i.e. hexagonal.
>
> To figure it out maybe you can have a look at the PDOS in the two cases. The
U term
> changes the position of the Mn states and consequently the bands which come
from an
> hybridization between Mn states and other states. You should understand
between which kind
> of states the gap forms by projecting your bands onto the atomic
wavefunctions (use
> projwfc.x for this).
>
> HTH
>
> GS
>
>
>>
>>
>> On 5/18/09, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
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>>> Today's Topics:
>>>
>>> 1. Re: Hubbard U and small degauss ... (Gabriele Sclauzero)
>>> 2. Electron-Phonon: loading dVscf file when ldisp=.TRUE.
>>> (Andrea Marini)
>>>
>>>
>>> ----------------------------------------------------------------------
>>>
>>> Message: 1
>>> Date: Mon, 18 May 2009 10:12:25 +0200
>>> From: Gabriele Sclauzero <sclauzer at sissa.it>
>>> Subject: Re: [Pw_forum] Hubbard U and small degauss ...
>>> To: PWSCF Forum <pw_forum at pwscf.org>
>>> Message-ID: <4A111869.30202 at sissa.it>
>>> Content-Type: text/plain; charset=us-ascii; format=flowed
>>>
>>> Dear Naol,
>>>
>>> Naol Regassa wrote:
>>>> Dear all
>>>>
>>>> I have two questions to ask
>>>>
>>>> a) For the last times I was calculating the effect of Hubbard U on the
>>>> system YMnO_3 using QESPRESSO 4.10. I got an insulator band structure
>>>> using U = 10.5eV though it is completely metal without U (GGA). When I
>>> This is plausible. Though I don't know the physics of your compound, I can
>>> tell you that
>>> for simpler transition metal oxides (like FeO) you find the same change
>>> (i.e. from metal
>>> to insulator) after introducing the Hubbard U. Please have a look at Matteo
>>> Cococcioni's
>>> PhD thesis (from http://www.sissa.it/cm/phd.php) and the related paper (PRB
>>> 2005).
>>>
>>>> got this result I have used small degauss = 0.006. My friend told me
>>>> to use degauss = 0.015.
>>> Have you asked him the reason? I don't see any...
>>>
>>> In principle you should test convergence of the total energy (and other
>>> quantities you're
>>> interested in) w.r.t all the parameters which introduce significant
>>> approximations to your
>>> result. As you decrease degauss you'll reach the correct result for your
>>> system at T=0
>>> (chosing k-point grids accordingly), so I don't see any reason to choose
>>> higher degauss
>>> other that saving computer time.
>>>
>>> In the specific case of DFT+U, you have to be carefull to converge the
local
>>> occupations
>>> too. They are very sensitive to the value of ecutwfc, but also degauss and
>>> number k-points
>>> have to be checked.
>>>
>>> Please tell me how possible (correct) is
>>>> that? I checked the convergence for degauss but it is increasing near
>>>> 0.015.
>>> What is increasing?
>>>
>>>
>>>> b) Is adding U value more effective for the most stable structure ?
>>> Sorry I cannot get this question... in which sense "more effective"?
>>>
>>>> For the unstable states like for my case cubic ferromagnetic phase I
>>>> can't see any change?
>>> What are looking at? Maybe your question is clear to someone who's studying
>>> systems like
>>> yours, so it's because of me that I cannot get the point... but if you
could
>>> be more
>>> precise maybe you would have more change to get help.
>>>
>>>
>>> Regards,
>>>
>>>
>>> GS
>>>
>>>
>>>
>>>> Here is the input for the 'scf'
>>>> &control
>>>> calculation = 'scf',
>>>> restart_mode = 'from_scratch',
>>>> prefix = 'ymo_hcp_ferro'
>>>> tstress = .true.,
>>>> tprnfor = .true.,
>>>> pseudo_dir = '/home/MSC608/Desktop/QESPRESSO_PP',
>>>> outdir='/home/MSC608/Thesis/Hexagonal/Ferro-Hex/temp'
>>>> /
>>>> &system
>>>> ibrav = 0,
>>>> celldm(1) = 6.7,
>>>> nat = 10,
>>>> ntyp = 4,
>>>> ecutwfc = 32,
>>>> ecutrho = 340.0
>>>> nspin = 2
>>>> starting_magnetization(2) = 0.7,
>>>> starting_magnetization(3) = 0.7,
>>>> occupations = 'smearing',
>>>> smearing = 'marzari-vanderbilt',
>>>> degauss = 0.005,
>>>> lda_plus_u=.true.,
>>>> Hubbard_U(2) = 10.5,
>>>> Hubbard_U(3) = 10.5,
>>>> /
>>>> &electrons
>>>> diagonalization = 'david'
>>>> startingwfc = 'atomic+random'
>>>> mixing_beta = 0.3,
>>>> conv_thr = 1.0d-10
>>>> /
>>>> ATOMIC_SPECIES
>>>> Y 88.91 Y.pbe-nsp-van.UPF
>>>> Mn1 54.94 Mn.pbe-sp-van_mit.UPF
>>>> Mn2 54.94 Mn.pbe-sp-van_mit.UPF
>>>> O 15.9994 O.pbe-rrkjus.UPF
>>>>
>>>> CELL_PARAMETERS (alat)
>>>> 0.985236441 -0.266531554 -0.000316189
>>>> -0.266366323 0.985859979 0.000349871
>>>> 0.000781869 -0.000890980 3.186836665
>>>>
>>>> ATOMIC_POSITIONS (crystal)
>>>> Y -0.082663260 -0.082649328 0.000174846
>>>> Y -0.082874577 -0.082880779 0.499813069
>>>> Mn1 0.205305857 0.560245090 0.249986248
>>>> Mn2 0.561457263 0.207812583 0.750012603
>>>> O -0.027464907 -0.056329933 0.249979343
>>>> O -0.058482388 -0.031289340 0.750035308
>>>> O 0.247951998 0.582250730 0.083800805
>>>> O 0.582338704 0.248188482 0.916046842
>>>> O 0.582135578 0.247948396 0.583964864
>>>> O 0.247742343 0.582041831 0.416186070
>>>> K_POINTS automatic
>>>> 3 3 2 1 1 1
>>>>
>>>> Thanks alot in advance
>>>> Tamene Regassa
>>>> AAU
>>>> Ethiopia
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>>
>>> --
>>>
>>>
>>> o ------------------------------------------------ o
>>> | Gabriele Sclauzero, PhD Student |
>>> | c/o: SISSA & CNR-INFM Democritos, |
>>> | via Beirut 2-4, 34014 Trieste (Italy) |
>>> | email: sclauzer at sissa.it |
>>> | phone: +39 040 3787 511 |
>>> | skype: gurlonotturno |
>>> o ------------------------------------------------ o
>>>
>>>
>>> ------------------------------
>>>
>>> Message: 2
>>> Date: Mon, 18 May 2009 10:09:58 +0200 (CEST)
>>> From: Andrea Marini <Andrea.Marini at roma2.infn.it>
>>> Subject: [Pw_forum] Electron-Phonon: loading dVscf file when
>>> ldisp=.TRUE.
>>> To: Pw_forum at pwscf.org
>>> Message-ID:
>>> <alpine.LFD.2.00.0905180949290.25064 at anomaly.roma2.infn.it>
>>> Content-Type: text/plain; charset="us-ascii"
>>>
>>> Dear all,
>>>
>>> I am encountering a problem when calculating lambda constants
>>> (PH/elephon.f90). Till now I used to
>>>
>>> 1. calculate first phonons and dVscf file by using
>>>
>>> elph=.false.,
>>> trans=.true.,
>>> ldisp=.false.,
>>>
>>> in the ph.x input file.
>>>
>>> 2. re-read the dvscf file using a larger k-point grid and changing in the
>>> ph.x input file
>>>
>>> elph=.true.,
>>> trans=.false.,
>>> ldisp=.false.,
>>>
>>> This method works great. If I compare the result of point 2 against the
>>> calculation 1 using elph=.true. the lambda factors are identical.
>>>
>>> Now I am trying to follow points 1 and 2 when ldisp=.TRUE.. Here the
>>> results of the calculation 2, when the dVscf file is read from disk, are
>>> different the case when phonons and lambda's are calculated in the same
>>> run.
>>> More importantly I get that the symmetry of the lambda factors are not
>>> respected for some q-points when the dVscf file is read from disk:
>>>
>>> < ldisp=.true., trans=.true., elph=.true.
>>>> ldisp=.true., trans=.false., elph=.true.
>>> < q = ( 0.500000000 -0.500000000 0.500000000 )
>>> <
>>> < omega( 1) = 3.751393 [THz] = 125.133833 [cm-1]
>>> < omega( 2) = 3.751393 [THz] = 125.133833 [cm-1]
>>> < omega( 3) = 9.121952 [THz] = 304.277585 [cm-1]
>>> <
>>>
>>> < lambda( 1)= 2.6170 gamma= 1077.54 GHz
>>> < lambda( 2)= 2.6170 gamma= 1077.54 GHz
>>> < lambda( 3)= 0.1901 gamma= 462.75 GHz
>>> ---
>>>> lambda( 1)= 31.9820 gamma=13168.61 GHz
>>>> lambda( 2)= 23.5894 gamma= 9712.95 GHz
>>>> lambda( 3)= 19.7009 gamma=47963.51 GHz
>>>
>>> Maybe I am doing something wrong. I would really appreciate is someone
>>> could help me.
>>>
>>> I have attached to this mail a tar.gz file with all inputs to reproduce
>>> the above described error in the simple case of Al bulk. All the runs take
>>> less than 5 minutes. I have already created all the links so if you want
>>> to try, simple
>>>
>>>> cd Alluminum_TEST/
>>>> cd CALCULATE_DVSCF_LDISP_TRUE/
>>>> pw.x < gs.in > gs.out
>>>> ph.x < ph.in > ph.out
>>>> cd ../READ_DVSCF_LDISP_TRUE/
>>>> pw.x < gs.in > gs.out
>>>> ph.x < ph.in > ph.out
>>>> cd CALCULATE_DVSCF_SINGLE_Q/
>>>> pw.x < gs.in > gs.out
>>>> pw.x < nscf.in > nscf.out
>>>> ph.x < ph.in > ph.out
>>>> cd READ_DVSCF_SINGLE_Q
>>>> pw.x < gs.in > gs.out
>>>> pw.x < nscf.in > nscf.out
>>>> ph.x < ph.in > ph.out
>>> The diff between the files CALCULATE_DVSCF_LDISP_TRUE/ph.out and
>>> READ_DVSCF_LDISP_TRUE/ph.out is saved as DIFF_LDISP_TRUE.
>>>
>>> Cheers
>>>
>>> Andrea
>>>
>>> --------------------------------------------------------------------------
>>> Andrea MARINI
>>>
>>> Physics Department, University of Rome "Tor Vergata" (Italy)
>>> - phone: +39-0672594894 - fax: +39-062023507 -
>>>
>>> - andrea.marini at roma2.infn.it -- http://www.yambo-code.org/people/andrea -
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>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student |
> | c/o: SISSA & CNR-INFM Democritos, |
> | via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511 |
> | skype: gurlonotturno |
> o ------------------------------------------------ o
>
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