[Sax-project-users] EXX error
marsamos at democritos.it
marsamos at democritos.it
Fri May 8 10:20:33 CEST 2009
Sorry an other error : This should be the input for EXX calculations
(the erro message indicates that you have to put in the control card
calculation='scf')
Quoting marsamos at democritos.it:
> Dear User, sorry I forgot to comment some lines!
>
> This should be the input for EXX calculations (the erro message
> indicates that you have to put in the control card calculation="nscf")
>
>
> Example for PA 30 kpoints, non-shifted kpoint grid
>
> &CONTROL
> title="chain"
> calculation='scf',
> restart_mode = 'from_scratch',
> tprnfor=.t.,
> PSEUDO_DIR='$PSEUDO_DIR/',
> prefix='chain',
> /
> &SYSTEM
> ibrav = 8,
> celldm(1)=20, celldm(2) = 1.0000,
> celldm(3) = 0.23161107,
> nat = 4,
> ntyp = 2,
> ecutwfc = 45.0 ,
> nbnd = 32,
> nosym=.true.,
> input_dft= 'PBE0'
> nqx1=1, nqx2=1, nqx3=30
> /
> &ELECTRONS
> diago_full_acc=.true.,
> /
> ATOMIC_SPECIES
> C 1.00000 C.GG.UPF
> H 1.00000 H.vbc.new.UPF
> ATOMIC_POSITIONS angstrom
> C 0.000000000 0.000000000 -0.600000000
> H 0.000000000 -1.098361745 -0.601560222
> C 0.000000000 0.706665300 0.573679000
> H 0.000000000 1.805267353 0.575177910
> K_POINTS crystal
> 30
> 0.000000000 0.000000000 0.000000000 0.033333333
> 0.000000000 0.000000000 0.033333333 0.033333333
> 0.000000000 0.000000000 0.066666667 0.033333333
> 0.000000000 0.000000000 0.100000000 0.033333333
> 0.000000000 0.000000000 0.133333333 0.033333333
> 0.000000000 0.000000000 0.166666667 0.033333333
> 0.000000000 0.000000000 0.200000000 0.033333333
> 0.000000000 0.000000000 0.233333333 0.033333333
> 0.000000000 0.000000000 0.266666667 0.033333333
> 0.000000000 0.000000000 0.300000000 0.033333333
> 0.000000000 0.000000000 0.333333333 0.033333333
> 0.000000000 0.000000000 0.366666667 0.033333333
> 0.000000000 0.000000000 0.400000000 0.033333333
> 0.000000000 0.000000000 0.433333333 0.033333333
> 0.000000000 0.000000000 0.466666667 0.033333333
> 0.000000000 0.000000000 0.500000000 0.033333333
> 0.000000000 0.000000000 0.533333333 0.033333333
> 0.000000000 0.000000000 0.566666667 0.033333333
> 0.000000000 0.000000000 0.600000000 0.033333333
> 0.000000000 0.000000000 0.633333333 0.033333333
> 0.000000000 0.000000000 0.666666667 0.033333333
> 0.000000000 0.000000000 0.700000000 0.033333333
> 0.000000000 0.000000000 0.733333333 0.033333333
> 0.000000000 0.000000000 0.766666667 0.033333333
> 0.000000000 0.000000000 0.800000000 0.033333333
> 0.000000000 0.000000000 0.833333333 0.033333333
> 0.000000000 0.000000000 0.866666667 0.033333333
> 0.000000000 0.000000000 0.900000000 0.033333333
> 0.000000000 0.000000000 0.933333333 0.033333333
> 0.000000000 0.000000000 0.966666667 0.033333333
>
>
>
> Quoting xiaoyinxie <xiaoyinxie at 126.com>:
>
>> Dear developer:
>> I followed your previous suggestion to install a cvs-pwscf
>> .However when I test the EXX calculation whith the input you mailed
>> me,an eorror occurs in the nscf calculation :
>> please help me
>> Xie Xiaoyin
>>
>>
>>
>> Program PWSCF v.4.1CVS starts ...
>> Today is 4May2009 at 22: 7:54
>> Parallel version (MPI)
>> Number of processors in use: 16
>> R & G space division: proc/pool = 16
>> !!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
>> !!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
>> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>> Current dimensions of program pwscf are:
>> Max number of different atomic species (ntypx) = 10
>> Max number of k-points (npk) = 40000
>> Max angular momentum in pseudopotentials (lmaxx) = 3
>> !!! XC functional enforced from input :
>> Exchange-correlation = PBE0 (6484)
>> !!! Any further DFT definition will be discarded
>> !!! Please, verify this is what you really want !
>> file H.vbc.new.UPF: wavefunction(s) *S renormalized
>> Atomic positions and unit cell read from directory:
>> ./chain.save/
>>
>> tcpu = 0.3 self-consistency for image 0
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> from setup : error # 1
>> HYBRID XC not allowed in non-scf calculations
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> stopping ...
>>
>>
>>
>> --
>>
>> ???????,???????!
>>
>>
>> ?2009-05-04,marsamos at democritos.it ??:
>>> Dear User, to perform an EXX calculation with espresso you need first
>>> to download the cvs version (go to www.qe-forge.org, select quantum
>>> ESPRESSO and there select SCM and follow instruction for anonymous
>>> connection). Then as always execute ./configure then add the -DEXX flag
>>> to the DFLAGS line of make.sys:
>>>
>>> DFLAGS = ...... -DEXX
>>>
>>> then you have to compile espresso and the post-processing programs
>>> (pw_export.x). As attachment you can find an example of run with EXX
>>> and then GW for Polyacetylene (30 k points).
>>>
>>> I have perform some calculations on Polyacetylene, polyethylene and PPV
>>> with the new way of implementing Gigi-Baldereschi within the plasmon
>>> pole and it works very well (the agreement with experiment is
>>> impressive). If you want, instead of waiting for the release, I can
>>> send you the new version of the sax routine
>>> pw_pp_parameters_extern.f90. With this new version you will be able to
>>> perform GW calculation with the plasmon pole on your polymers!!!
>>>
>>> best regards
>>>
>>> Layla
>>>
>>> Quoting xiaoyinxie <xiaoyinxie at 126.com>:
>>>
>>>> Dear marsamos:
>>>> thank you for your kind help!
>>>> your previous reply surgested me to implement a BSE calculation based
>>>> on a Exact-exchange and I need to modify somewhere of pwscf.
>>>> could you tell me which part I nend to modify in order to perform a
>>>> EXX ,and what is the exact computational procedure?
>>>> best wishes
>>>> Xie Xiaoyin
>>>>
>>>>
>>>>
>>>>
>>>> --
>>>>
>>>> ???????,???????!
>>>>
>>>>
>>>> ?2009-04-20,marsamos at democritos.it ??:
>>>>> Dear user, we where already aware of such 1D problems! I perform some
>>>>> calculations on PPV, polyacetylene and polyethylene and found that for
>>>>> PPV the agreement with experiment is good instead PA and PE seems to
>>>>> behave abnormaly, in the way you already noticed. If you try a
>>>>> calculation with cohsex option instead of plasmonpole you will see that
>>>>> the results are completely different. We suspect that the problem comes
>>>>> from the way plasmon-pole is interpolating. In fact in strongly
>>>>> anisotropic systems the traditional way of doing plasmon-pole is not
>>>>> consistent. We are now working in a modification of the plasmon pole. I
>>>>> hope that for august (beginning of september) we will release a new sax
>>>>> version. But if you need the optical properties, i.e. to solve Bethe
>>>>> Salpeter equation and you prefer to have the results before I suggest
>>>>> to you to do the following:
>>>>>
>>>>> Perform a DFT calculation with exact-exchange (this really give good
>>>>> results for the electronic structure, I test this for PA and PE). Then
>>>>> calculate with sax the screening (Polarizability and W), and then
>>>>> perform the Bethe-Salpeter calculation. This procedure is theoretically
>>>>> correct with the lesser approximation. As EXX is still experimental
>>>>> within espresso you will have to modify some things within the code (is
>>>>> very easy). Let me now and I give you the exact computational procedure.
>>>>>
>>>>>
>>>>> Best regards
>>>>>
>>>>> Layla
>>>>>
>>>>>
>>>>> of this We are now studying polyacetylene Quoting xiaoyinxie
>>>>> <xiaoyinxie at 126.com>:
>>>>>
>>>>
>>>
>>>
>>>
>>> ----------------------------------------------------------------
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>>>
>>
>
>
>
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