[Sax-project-users] EXX error
marsamos at democritos.it
marsamos at democritos.it
Fri May 8 10:18:43 CEST 2009
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>:
>>>>
>>>
>>
>>
>>
>> ----------------------------------------------------------------
>> This message was sent using IMP, the Internet Messaging Program.
>>
>
----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.
More information about the Sax-project-users
mailing list