Dear Daniele,
Thank you for your help. Unfortunately I am still struggling with PROJECT_mode= "ATOM". I calculated C6H6 (30 electrons) (scf+nscf+projwfc) and then GW. When I calculate the total DOS (PROJECT_mode= "none") I get a nice DOS - so I think the calculation itself worked well enough. However when I am trying to calculate ATOM projections it does not work and the error is always
Code: Select all
[ERROR] STOP signal received while in[06] Electronic DOS
[ERROR] not enought projections for PDOS
I assume I am doing something wrong in the input block regarding the projections, but even when setting values to -1|-1 (which I assume means "all") it does not work.
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% DOS_bands
1 | 100 | # DOS bands
%
#DOSUsesOcc # Weight the DOS with the occupation factors
% PDOS_atoms
-1 |-1 | # Select atom number range
%
% PDOS_kinds
-1 |-1 | # Select atom kind range
%
% PDOS_wfcs
-1 |-1 | # Select projector range
%
% PDOS_l
-1 |-1 | # Select angular momentum l range
%
% PDOS_j
-1.000000 |-1.000000 | # Select angular momentum j range
%
% PDOS_m
-10 |-10 | # Select angular momentum m range
%
I went back to do it without QP correction (GfnQPdb= "none" ) just in case but the error is the same. I do have a file called atomic_proj.xml, which has the following header:
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<PROJECTIONS>
<HEADER NUMBER_OF_BANDS="100" NUMBER_OF_K-POINTS="1" NUMBER_OF_SPIN_COMPONENTS="1" NUMBER_OF_ATOMIC_WFC="30" NUMBER_OF_ELECTRONS="30.0000000000000" FERMI_ENERGY="-0.418514210562594"/>
<EIGENSTATES>
<K-POINT Weight="2.00000000000000"> 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 </K-POINT>
<E> -1.511601565001599E+00 -1.307453781633125E+00 -1.307244246191886E+00 -1.042155817877148E+00 -1.041697291167955E+00 -8.990710418682942E-01 -7.746394241781062E-01 -7.538252541865482E-01 -7.038790352618068E-01 -7.034119476955700E-01 -6.188394723013778E-01 -5.580178655044280E-01 -5.571801669787492E-01 -4.186700032480844E-01 -4.185142105625936E-01 -4.414309270647024E-02 -4.337367298079994E-02 -2.183907447882222E-02 6.886223871868206E-02 8.132367683493479E-02 8.556274677668838E-02 8.826522028309439E-02 9.375286822991542E-02 1.351182956360188E-01 1.568800569638477E-01 1.913539363384941E-01 1.920584728411931E-01 1.948652963840791E-01 1.969811682210394E-01 2.022137929372746E-01 2.113080389222470E-01 2.129814918074248E-01 2.144163639697616E-01 2.171994012762322E-01 2.324139686380058E-01 2.325562333816296E-01 2.807440798732166E-01 2.990304592550602E-01 3.052097010613586E-01 3.068666627193030E-01 3.084161781010516E-01 3.095206966952832E-01 3.181168420714406E-01 3.220227793320842E-01 3.320764395859836E-01 3.407985557493390E-01 3.956199234041910E-01 4.035102059306754E-01 4.068425698622668E-01 4.072609573699126E-01 4.217654036720380E-01 4.246023491540938E-01 4.260935292521266E-01 4.472609756041562E-01 4.549711645057816E-01 4.744970848956876E-01 4.754278470553382E-01 4.896919171880122E-01 5.014014610751920E-01 5.028933741940248E-01 5.044587132756638E-01 5.202687712423476E-01 5.238040688416764E-01 5.246778365775112E-01 5.278470425588330E-01 5.329345495716122E-01 5.343020080603600E-01 5.431193183816893E-01 5.448807994137432E-01 5.475888246074062E-01 5.487569079268418E-01 5.606803446851478E-01 5.732399238146982E-01 5.760466657027165E-01 5.840374608144177E-01 5.882560363367190E-01 5.912765072787606E-01 5.945343490322166E-01 6.139402574060792E-01 6.202450580938836E-01 6.275491818542334E-01 6.276468807206758E-01 6.292223452934874E-01 6.393241075996638E-01 6.404132888992468E-01 6.446461979203136E-01 6.490874677926376E-01 6.503793504972700E-01 6.504296844538638E-01 6.545053605771473E-01 6.561957117916986E-01 6.587499111140334E-01 6.597646271404044E-01 6.633485423101178E-01 6.646444599788288E-01 6.719433620649916E-01 6.727172529860442E-01 6.949928817054020E-01 6.972375245466979E-01 7.274785370621388E-01 </E>
<PROJS>
[...]
[..]
So I think yambo can read my atomic wfcs correctly but I don't know how to define the projections.
If I want to project the DOS only for the Carbon s;p orbitals, how would I do that?
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Cell kind : CUB
Atoms in the cell : C H
number of C atoms : 6
number of H atoms : 6
List of atomic masses
Mass of C : 12.01070
Mass of H : 1.000000
List of atomic coordinates : [cc]
C1 : 9.01806 12.79504 16.96375 order 6
C2 : 13.58069 12.46531 16.97232 order 7
C3 : 11.01451 8.67728 16.96780 order 8
C4 : 13.39224 9.82953 16.97200 order 9
C5 : 11.39405 13.94790 16.96700 order 10
C6 : 8.82944 10.16115 16.96526 order 12
H1 : 10.86088 6.61945 16.96583 order 1
H2 : 15.09868 8.67031 16.97512 order 2
H3 : 15.43454 13.37115 16.97663 order 3
H4 : 11.54560 16.00535 16.96577 order 4
H5 : 7.31043 13.95261 16.95944 order 5
H6 : 6.97463 9.26003 16.96485 order 11
I assumed it would be:
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% DOS_bands
1 | 100 | # DOS bands
%
#DOSUsesOcc # Weight the DOS with the occupation factors
% PDOS_atoms
[b]1 |6 | [/b] # Select atom number range
%
% PDOS_kinds
[b]1 |1 | [/b] # Select atom kind range
%
% PDOS_wfcs
[b]1 | 4 | [/b] # Select projector range 1 s + 3 p
%
% PDOS_l
[b]0|1 | [/b] # Select angular momentum l range l=0 + l=1
%
% PDOS_j
-1 |-1 | # Select angular momentum j range
%
% PDOS_m
-10 |-10 | # Select angular momentum m range
%
but this does not work:
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[ERROR] STOP signal received while in[06] Electronic DOS
[ERROR] not enought projections for PDOS
ypp version is: This is ypp - MPI+HDF5_MPI_IO - Ver. 5.1.0 Revision 21608 Hash b8e986d9e
Thanks again for your help!
Best,
Chris