[QE-users] Problem with PDOS output file

[Paolo Giannozzi]

On Wed, Feb 20, 2019 at 4:35 PM Juan Manuel Radear <radear82 at gmail.com>
wrote:

# E (eV)  dos(E)    pdos(E)
> *******  0.473E+01  0.447E+01
>
 [...] As you can see, the problem is that the first column is not shown
> [...] The Fermi Energy that I obtain in the scf calculation is always
> around -183 eV
>

the format used for the energy is f7.3, so energies around -183 eV will
simply not fit into it (7 figures - 3 decimals - 1 dot - minus sign = 2
figures left). Just increase it to f8.4:

$ grep f7.3  PP/src/partialdos.f90
              WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev,  &
        WRITE (4,'(f7.3,4e11.3)') etev*rytoev, (dostot(ie,is,ik),
is=1,nspin), &
                    WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev,
ldos(ie,1,ik), &
                    WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev,
ldos(ie,1,ik), &
                 WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev,  &
        WRITE (4,'(f7.3,4e11.3)') etev*rytoev, dostot(ie,ik), &

Paolo

If anyone could give some insight on what could be done to correct this
> error, I would appreciate it immensely. Here is the scf file of my most
> recent try:
> --------------------------------------------------
> &CONTROL
>   calculation='scf',
>   outdir='./tmp',
>   prefix='CsGeI3-v7',
>   pseudo_dir='./',
>   verbosity='high',
>   nstep        = 2800,
> /
>
> &SYSTEM
>   ibrav=4,
>   celldm(1)=15.7947296813d0, celldm(3)=1.2693882698d0,
>   nat=15,
>   ntyp=3,
>   ecutwfc=30,
>   occupations='smearing',
>   smearing='mv',
>   degauss=0.005d0,
> /
>
> &ELECTRONS
>   diagonalization='david',
>   mixing_mode = 'local-TF',
>   mixing_beta = 0.1,
>   conv_thr =  1.0d-5,
>   electron_maxstep= 2000,
> /
>
> ATOMIC_SPECIES
>   Cs 132.905000d0 Cs.pbe-spnl-kjpaw_psl.1.0.0.UPF
>   Ge 72.640000d0 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
>   I 126.904000d0 I.pbe-n-kjpaw_psl.0.2.UPF
>
> ATOMIC_POSITIONS {crystal}
>    I   0.5027350000d0   0.4972750000d0   0.0042000000d0
>    I   0.5027250000d0   0.0054600000d0   0.0042000000d0
>    I   0.9945400000d0   0.4972650000d0   0.0042000000d0
>    I   0.1694016700d0   0.8306083300d0   0.3375333300d0
>    I   0.1693916700d0   0.3387933300d0   0.3375333300d0
>    I   0.6612066700d0   0.8305983300d0   0.3375333300d0
>    I   0.8360683300d0   0.1639416700d0   0.6708666700d0
>    I   0.8360583300d0   0.6721266700d0   0.6708666700d0
>    I   0.3278733300d0   0.1639316700d0   0.6708666700d0
>   Cs   0.0000000000d0   0.0000000000d0   0.0100010000d0
>   Cs   0.6666666700d0   0.3333333300d0   0.3433343300d0
>   Cs   0.3333333300d0   0.6666666700d0   0.6766676700d0
>   Ge   0.0000000000d0   0.0000000000d0   0.5394317000d0
>   Ge   0.6666666700d0   0.3333333300d0   0.8727650300d0
>   Ge   0.3333333300d0   0.6666666700d0   0.2060983700d0
>
> K_POINTS {automatic}
>   4 4 4 0 0 0
> ---------------------------------------------------------
> And here is the PDOS input file:
> --------------------------------------------------------
> &PROJWFC
>     outdir='./tmp',
>     prefix='CsGeI3-v7',
>     Emin = -198,
>     Emax = -168,
>     degauss = 0.01,
>     DeltaE=0.01,
>     filpdos = 'CsGeI3-v7.pdos',
> /
> -----------------------------------------
> As I mentioned before, the Fermi E is around -183, and I chose the Emin
> and Emax around that value, as I have seen in different tutorials. I have
> also tried Delta E= 0.1 to try and reduce the number of significant figures
> shown in the output file but with no success.
> Thanks again in advance for your attentions and sorry for the
> inconveniences.
>
> Dr. Juan Manuel Ramirez de Arellano
> Profesor de Cátedra, Departamento de Ciencias,
> Tecnologico de Monterrey, Calle del Puente 222, 14380, Tlalpan,
> Mexico
> Email: jramirezdearellano at tec.mx
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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