[QE-users] Post-processing file from tddfpt: Fortran runtime error: Bad real number in item 2 of list input

[Paolo Giannozzi]

After the third line of file c2h3cho/drho-of-eign-5, add three lines with
the three basis vectors. In your cases, they should be
 1.0 0.0 0.0
 0.0 1.0 0.0
 0.0 0.0 1.0
(NO WARRANTY). For reasons I ignore, what is written for ibrav=0 is not
consistent with what is read.

Paolo

On Fri, Feb 26, 2021 at 4:51 PM <ykhuang at dicp.ac.cn> wrote:

> Dear QE users and developers,
>
> I want to test charge response of C2H3-CHO molecule. After reading
> TDDFPT/examples/example12, I perform scf and tddfpt calculation and
> successfully get converged results and series of drho-of-eign-# files.
> However, when I want to convert them to other format for visualization, I
> get:
>
> "
>
> At line 123 of file plot_io.f90 (unit = 4, file = 'drho-of-eign-5')
>
> Fortran runtime error: Bad real number in item 2 of list input
>
> "
> I also run TDDFPT/examples/example12, pp.x produces cube file
> successfully, but I have no idea about where should I correct my input
> scripts, I post scf, turbo_davision and pp input scripts in the following,
> any hints or suggestions will be appreciated.
>
>
> # INPUT SCRIPT OF SCF
>
> &CONTROL
> calculation = 'scf'
> outdir = './c2h3cho/'
> prefix = 'td'
> pseudo_dir = './'
> restart_mode = 'from_scratch'
> verbosity = 'high'
> /
>
> &SYSTEM
> ecutrho = 500
> ecutwfc = 50
> ibrav = 0
> nat = 8
> nspin = 1
> ntyp = 3
> occupations = 'fixed'
> vdw_corr = 'grimme-d3'
> nbnd = 30
> /
>
> &ELECTRONS
> conv_thr = 1e-10
> mixing_beta = 0.1
> mixing_mode = 'plain'
> scf_must_converge = .TRUE.
> startingwfc = 'atomic+random'
> /
>
> ATOMIC_SPECIES
> C      12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF
> H      1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
> O      15.9994 O.pbe-n-rrkjus_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS angstrom
> C             1.2145662880        1.2896096260        0.0000000000
> H             2.1181666670        0.6752478570        0.0000000000
> H             1.3513020810        2.3701802810        0.0000000000
> C             0.0007747290        0.7210463160        0.0000000000
> H            -0.9203093490        1.3074019710        0.0000000000
> C            -0.1457632460       -0.7412981770        0.0000000000
> H             0.8210540540       -1.3080229530        0.0000000000
> O            -1.2185662240       -1.3292169200        0.0000000000
>
> K_POINTS gamma
>
> CELL_PARAMETERS angstrom
>      10.0000000000       0.0000000000       0.0000000000
>       0.0000000000      10.0000000000       0.0000000000
>       0.0000000000       0.0000000000      10.0000000000
>
> # INPUT SCRIPT OF turbo_davidson.x
>
>  &lr_input
>    prefix = 'td'
>    outdir = './c2h3cho/'
>  /
>  &lr_dav
>    lplot_drho = .true.
>    num_eign = 5
>    num_init = 10
>    num_basis_max = 40
>    residue_conv_thr = 1.0D-4
>    finish = 1.5
>    step   = 2.0D-4
>    broadening = 0.005
>    p_nbnd_occ  = 5
>    p_nbnd_virt = 5
>    poor_of_ram  = .false.
>    poor_of_ram2 = .false.
> /
>
> # INPUT SCRIPT OF pp.x
>
>  &inputpp
>  /
>  &plot
>    nfile = 1,
>    iflag = 3,
>    filepp(1) = './c2h3cho/drho-of-eign-5'
>    fileout = "drho-of-eign-5.cube",
>    output_format = 6,
>    nx = 20, ny = 20, nz = 20
> /
>
>
> Best regards,
> ------------------------------
>
> Yike Huang, PhD candidate.
>
> Dalian Institute of Chemical Physics, CAS, China.
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210226/90a3d45c/attachment.html>