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

[ykhuang at dicp.ac.cn]

Dear Paolo,

Many thanks, pp.x now works smoothly. For my text editor told me drho files were binary files, I supposed they were not human readable, but I was wrong! 

Very best regards!

Yike Huang
-----Original Messages-----
From:"Paolo Giannozzi" <p.giannozzi at gmail.com>
Sent Time:2021-02-27 00:58:59 (Saturday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc: ykhuang at dicp.ac.cn
Subject: Re: [QE-users] Post-processing file from tddfpt: Fortran runtime error: Bad real number in item 2 of list input


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.

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--

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







Yike Huang, PhD candidate.

Dalian Institute of Chemical Physics, CAS, China.
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