[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
> (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>>)
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--
Vipul S. Ghemud
Ph.D. student.
Dept of Physics,
SPPU, Ganeshkhind,
Pune- 411007.
_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
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