[QE-users] Absorption spectra of a bulk material

Timrov Iurii iurii.timrov at epfl.ch
Mon May 13 15:21:02 CEST 2019


Dear Vipul,


I run your test using QE 6.4.1 on my workstation with 8 cores. In the GGA case, the PWscf calculation did not converge after 100 iterations - so this is the first problem which you should solve before performing any linear-response calculation using the TDDFPT component of QE. In the case of hybrids (i.e. HSE) please make sure as well that the PWscf calculation converges with a required precision.


Concerning your input for the turbo_davidson.x code: please see example TDDFPT/examples/example08 and read carefully the documentation in TDDFPT/Doc. There is no need to run turbo_spectrum.x after turbo_davidson.x (it is useful only in certain cases: see TDDFPT/examples/example08/run_example).


HTH


Regards,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Vipul Shivaji Ghemud <vipul at physics.unipune.ac.in>
Sent: Friday, May 10, 2019 7:47:03 AM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Absorption spectra of a bulk material

Thanks Iurii,
Following are my files:

scf:


&control
    calculation = 'scf',
    restart_mode = 'from_scratch'
    prefix='cfts',
    verbosity = 'high',
    pseudo_dir = '/home/alk1/vipul/pseudo',
    outdir='./out'
        etot_conv_thr= 1.0D-5
        forc_conv_thr=1.0D-3
/
&system
    ibrav= 0,
    celldm(1) = 10.5257190370006
    nat= 16,
    ntyp= 4,
    ecutwfc=70,
    input_dft='HSE'
    nqx1=1,nqx2=1, nqx3=1,
    exx_fraction=0.25,
    screening_parameter=0.2,
    exxdiv_treatment='vcut_ws',
    x_gamma_extrapolation=.false,
    ecutvcut=30
/
&electrons
    diagonalization = 'david'
    mixing_mode = 'plain'
    mixing_beta = 0.6
    conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Cu      63.549  Cu.pbe-mt_fhi.UPF
Sn      118.71  Sn.pbe-mt_fhi.UPF
Fe      55.845  Fe.pbe-mt_fhi.UPF
S       32.07   S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS (angstrom)
Cu 0    2.785   2.771075
Cu 0    2.785   8.313225
Cu 2.785        0       8.313225
Cu 2.785        0       2.771075
Fe 0    0       0
Fe 2.785        2.785   5.54215
Sn 0    0       5.54215
Sn 2.785        2.785   0
S 4.3029506682  4.3029506682    9.7212817851
S 1.2670493318  1.2670493318    9.7212817851
S 4.3029506682  1.2670493318    1.3630182149
S 1.2670493318  4.3029506682    1.3630182149
S 1.5179506682  1.5179506682    4.1791317851
S 4.0520493318  4.0520493318    4.1791317851
S 1.5179506682  4.0520493318    6.9051682149
S 4.0520493318  1.5179506682    6.9051682149

K_POINTS {gamma}

CELL_PARAMETERS {alat}
1 0 0
0 1 0
0 0 1.99

#######################################33

turbo_davidson (Input):

&lr_input
    prefix = 'cfts'
    outdir = './out'
/
&lr_dav
    if_dft_spectrum = .true.
    p_nbnd_occ = 10
    p_nbnd_virt = 5
    num_init = 30
/

(Output)

    Program turboTDDFT v.6.1 (svn rev. 13369) starts on  8May2019 at 16: 2:30

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    28 processors
     R & G space division:  proc/nbgrp/npool/nimage =      28

     Reading data from directory:
     ./out/cfts.save
     Message from routine read_xml_file:
     file ./out/cfts.save not guaranteed to be safe for post-processing

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

############################################

turbo_spectrum (Input):


&lr_input
    prefix = 'cfts',
    outdir ='./out',
    itermax = 10000
    itermax0 = 1500
    td = 'davidson'
    end = 4.0
    epsil = 0.004
    increment = 0.001
    start = 0.0
    ipol = 4
    plot_type = 2
    eign_file = 'cfts-dft.eigen'
/


Note: I am running the jobs parallel on 1 node with 16 cores.

#################################################


> Message: 10
> Date: Thu, 9 May 2019 09:58:05 +0000
> From: Timrov Iurii <iurii.timrov at epfl.ch>
> To: "users at lists.quantum-espresso.org"
>        <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Absorption spectra of a bulk material
> Message-ID: <a8b4278228094b1cb3b18498c6a68d58 at epfl.ch>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Vipul,
>
>
> Please provide all input and output files of your calculations.
>
>
> - It is recommended to use the latest version of QE;
>
> - Concerning pseudos, have a look at SSSP:
> https://www.materialscloud.org/discover/sssp/table/efficiency
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of Vipul
> Shivaji Ghemud <vipul at physics.unipune.ac.in>
> Sent: Thursday, May 9, 2019 7:52:14 AM
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Absorption spectra of a bulk material
>
> Dear all,
>
> For a system (experimentally which is semi-conductor) with GGA calculation
> I am getting band crossing i.e., no band gap. But, when I add HSE flags I
> get around 2 eV gap (which is desired). I have optimized the parameters
> and K-mesh (6 6 3 0 0 0). I want to calculate absorption coefficient of
> this system. I first run the scf, followed by turbo_davidson file and
> finally turbo_spectrum. But, while doing the turbo_davidson processing, I
> am getting following output and the run stops:
>
>
>
> "     Program turboTDDFT v.6.1 (svn rev. 13369) starts on  8May2019 at 16:
> 2:30
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
>
>      Parallel version (MPI), running on    28 processors
>      R & G space division:  proc/nbgrp/npool/nimage =      28
>
>      Reading data from directory:
>      ./out/cfts.save
>      Message from routine read_xml_file:
>      file ./out/cfts.save not guaranteed to be safe for post-processing
>
>    Info: using nr1, nr2, nr3 values from input
>
>    Info: using nr1, nr2, nr3 values from input
> td.out (END) "
>
>
> I am getting the same message for GGA calculation also. I have given
> K_POINTS (GAMMA). Currently I am using .pbe-mt_fhi.UPF pseudopotential,
> what type of pseudopotential is to be used ? Please suggest where am I
> going wrong ?
>
>
>
> Thanks in advance
>
>
>
> --
> Vipul S. Ghemud
> Ph.D. student.
> Dept of Physics,
> SPPU, Ganeshkhind,
> Pune- 411007.
>
> _______________________________________________
> Quantum Espresso is supported by MaX
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--
Vipul S. Ghemud
Ph.D. student.
Dept of Physics,
SPPU, Ganeshkhind,
Pune- 411007.

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