[Pw_forum] Method of computing static dielectric constant of materials

[Rajan Pandey]

Dear Quantum Espresso community,

I am trying to compute the static dielectric constant of materials using the
methodology
as implemented in CP code (part of the Quantum Espresso). The method is
explained
in the example30 of Quantum Espresso distribution. The system discussed is
MgO,
Ref: P.Umari and A.Pasquarello, Physical Review Letters, 89, p.157602
(2002).

The example30 mentioned above has following note:

"NOTE: the electronic dipole is defined modulo a factor (2*L=31.824i a.u.,
during the MD simulation the term "ln det S" changes the Riemann
plane, this must be taken into account when addressing the
electronic dipole."

The above statement is given in the context of a cubic supercell with length
L containing 64 atoms of MgO.

I am studying a well known system, SiO2 (alpha quartz) for sanity check. I
am simulating SiO2 in a 1x1x2
trigonal supercell (18 atoms) as well as in an orthorhombic (in alpha quartz
case it will be tetragonal because a = b )
supercell. The ambiguity is that when I use the formula along with the
"NOTE" of example30 in Quantum Espresso,
mentioned above, I get wrong results for static dielectric constant.
However, when I do not use the
"NOTE" mentioned above, and by using the formula described in example30, I
get the simulated value close
to the experimental static dielectric constant of SiO2. This means that the
method works for non-cubic unit cells too.
I am not able to understand the role of the point mentioned in the NOTE
(above) in general, when the formula described
in example30 (reiterated below), seems to work.

The difference d_Eps between static and high-frequency dielectric constant
is given by:

d_Eps=4*pi*(D2_el + D2_ion - D1_el - d1_ion)/(0.001 a.u. * Omega)

D1(2)_el = electronic contribution of the dipole at the beginning (end) of
the relaxation.
D1(2)_ion = ionic contribution of the dipole at the beginning (end) of the
relaxation.
Omega = supercell volume

I shall appreciate any comments from community members.

Thanks, and regards,

Rajan
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[Rajan Pandey]

I forgot to add the affiliation in my previous post. Correcting myself, and
regret any inconvenience.

---------- Forwarded message ----------
From: Rajan Pandey <rajanpandey at gmail.com>
Date: Sat, Sep 3, 2011 at 4:13 PM
Subject: Method of computing static dielectric constant of materials
To: PWSCF Forum <pw_forum at pwscf.org>


Dear Quantum Espresso community,

I am trying to compute the static dielectric constant of materials using the
methodology
as implemented in CP code (part of the Quantum Espresso). The method is
explained
in the example30 of Quantum Espresso distribution. The system discussed is
MgO,
Ref: P.Umari and A.Pasquarello, Physical Review Letters, 89, p.157602
(2002).

The example30 mentioned above has following note:

"NOTE: the electronic dipole is defined modulo a factor (2*L=31.824i a.u.,
during the MD simulation the term "ln det S" changes the Riemann
plane, this must be taken into account when addressing the
electronic dipole."

The above statement is given in the context of a cubic supercell with length
L containing 64 atoms of MgO.

I am studying a well known system, SiO2 (alpha quartz) for sanity check. I
am simulating SiO2 in a 1x1x2
trigonal supercell (18 atoms) as well as in an orthorhombic (in alpha quartz
case it will be tetragonal because a = b )
supercell. The ambiguity is that when I use the formula along with the
"NOTE" of example30 in Quantum Espresso,
mentioned above, I get wrong results for static dielectric constant.
However, when I do not use the
"NOTE" mentioned above, and by using the formula described in example30, I
get the simulated value close
to the experimental static dielectric constant of SiO2. This means that the
method works for non-cubic unit cells too.
I am not able to understand the role of the point mentioned in the NOTE
(above) in general, when the formula described
in example30 (reiterated below), seems to work.

The difference d_Eps between static and high-frequency dielectric constant
is given by:

d_Eps=4*pi*(D2_el + D2_ion - D1_el - d1_ion)/(0.001 a.u. * Omega)

D1(2)_el = electronic contribution of the dipole at the beginning (end) of
the relaxation.
D1(2)_ion = ionic contribution of the dipole at the beginning (end) of the
relaxation.
Omega = supercell volume

I shall appreciate any comments from community members.

Thanks, and regards,

Rajan

Rajan K. Pandey, Ph.D.

Advisory Research Engineer,
Semiconductor Research & Development Center
India Systems & Technology Engineering Lab
IBM India Pvt. Ltd.
MD3 1F B354
Manyata Embassy Business Park
Nagawara, Outer Ring Road
Bangalore - 560045, India
Phone: [phone]
Mobile: [phone]
Email: rajapand at in.ibm.com
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[giuseppe.mattioli]

Dear all

My 4.3.2 QE version (but I tried also with older ones) crashes when
used with the new O.pbe-mt.UPF pseudopotential. No problems with other
ones, so the error should depend on the new PP file.
The output stops at

Program PWSCF v.4.3.2 starts on 4Sep2011 at 13:25:53

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/wiki/index.php/Citing_Quantum-ESPRESSO

Parallel version (MPI), running on 4 processors
R & G space division: proc/pool = 4

Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
rank 0 in job 17 debian_53881 caused collective abort of all ranks
exit status of rank 0: killed by signal 9

and my nohup.out file contains

##################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_attr (iotk_attr+CHARACTER1_0.f90:207)
# CVS Revision: 1.21
#################################################################
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

What's wrong?

Yours

Giuseppe


Giuseppe Mattioli
ISM-CNR
Italy

[Paolo Giannozzi]

Post by giuseppe.mattioli
My 4.3.2 QE version (but I tried also with older ones) crashes when
used
with the new O.pbe-mt.UPF pseudopotential. No problems with other ones

funny problem: the reason for the crash is a "comment" field pointing
to a
string longer than 80 characters. I have updated the file on the web
site.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone [phone], fax [phone]

[Paolo Giannozzi]

Post by giuseppe.mattioli
My 4.3.2 QE version (but I tried also with older ones) crashes when
used
with the new O.pbe-mt.UPF pseudopotential. No problems with other ones

funny problem: the reason for the crash is a "comment" field pointing
to a
string longer than 80 characters. I have updated the file on the web
site.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone [phone], fax [phone]

[giuseppe.mattioli]

Dear all

My 4.3.2 QE version (but I tried also with older ones) crashes when
used with the new O.pbe-mt.UPF pseudopotential. No problems with other
ones, so the error should depend on the new PP file.
The output stops at

Program PWSCF v.4.3.2 starts on 4Sep2011 at 13:25:53

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/wiki/index.php/Citing_Quantum-ESPRESSO

Parallel version (MPI), running on 4 processors
R & G space division: proc/pool = 4

Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
rank 0 in job 17 debian_53881 caused collective abort of all ranks
exit status of rank 0: killed by signal 9

and my nohup.out file contains

##################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_attr (iotk_attr+CHARACTER1_0.f90:207)
# CVS Revision: 1.21
#################################################################
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

What's wrong?

Yours

Giuseppe


Giuseppe Mattioli
ISM-CNR
Italy

[Rajan Pandey]

Dear Quantum Espresso community,

I am trying to compute the static dielectric constant of materials using the
methodology
as implemented in CP code (part of the Quantum Espresso). The method is
explained
in the example30 of Quantum Espresso distribution. The system discussed is
MgO,
Ref: P.Umari and A.Pasquarello, Physical Review Letters, 89, p.157602
(2002).

The example30 mentioned above has following note:

"NOTE: the electronic dipole is defined modulo a factor (2*L=31.824i a.u.,
during the MD simulation the term "ln det S" changes the Riemann
plane, this must be taken into account when addressing the
electronic dipole."

The above statement is given in the context of a cubic supercell with length
L containing 64 atoms of MgO.

I am studying a well known system, SiO2 (alpha quartz) for sanity check. I
am simulating SiO2 in a 1x1x2
trigonal supercell (18 atoms) as well as in an orthorhombic (in alpha quartz
case it will be tetragonal because a = b )
supercell. The ambiguity is that when I use the formula along with the
"NOTE" of example30 in Quantum Espresso,
mentioned above, I get wrong results for static dielectric constant.
However, when I do not use the
"NOTE" mentioned above, and by using the formula described in example30, I
get the simulated value close
to the experimental static dielectric constant of SiO2. This means that the
method works for non-cubic unit cells too.
I am not able to understand the role of the point mentioned in the NOTE
(above) in general, when the formula described
in example30 (reiterated below), seems to work.

The difference d_Eps between static and high-frequency dielectric constant
is given by:

d_Eps=4*pi*(D2_el + D2_ion - D1_el - d1_ion)/(0.001 a.u. * Omega)

D1(2)_el = electronic contribution of the dipole at the beginning (end) of
the relaxation.
D1(2)_ion = ionic contribution of the dipole at the beginning (end) of the
relaxation.
Omega = supercell volume

I shall appreciate any comments from community members.

Thanks, and regards,

Rajan
-------------- next part --------------
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[Rajan Pandey]

I forgot to add the affiliation in my previous post. Correcting myself, and
regret any inconvenience.

---------- Forwarded message ----------
From: Rajan Pandey <rajanpandey at gmail.com>
Date: Sat, Sep 3, 2011 at 4:13 PM
Subject: Method of computing static dielectric constant of materials
To: PWSCF Forum <pw_forum at pwscf.org>


Dear Quantum Espresso community,

I am trying to compute the static dielectric constant of materials using the
methodology
as implemented in CP code (part of the Quantum Espresso). The method is
explained
in the example30 of Quantum Espresso distribution. The system discussed is
MgO,
Ref: P.Umari and A.Pasquarello, Physical Review Letters, 89, p.157602
(2002).

The example30 mentioned above has following note:

"NOTE: the electronic dipole is defined modulo a factor (2*L=31.824i a.u.,
during the MD simulation the term "ln det S" changes the Riemann
plane, this must be taken into account when addressing the
electronic dipole."

The above statement is given in the context of a cubic supercell with length
L containing 64 atoms of MgO.

I am studying a well known system, SiO2 (alpha quartz) for sanity check. I
am simulating SiO2 in a 1x1x2
trigonal supercell (18 atoms) as well as in an orthorhombic (in alpha quartz
case it will be tetragonal because a = b )
supercell. The ambiguity is that when I use the formula along with the
"NOTE" of example30 in Quantum Espresso,
mentioned above, I get wrong results for static dielectric constant.
However, when I do not use the
"NOTE" mentioned above, and by using the formula described in example30, I
get the simulated value close
to the experimental static dielectric constant of SiO2. This means that the
method works for non-cubic unit cells too.
I am not able to understand the role of the point mentioned in the NOTE
(above) in general, when the formula described
in example30 (reiterated below), seems to work.

The difference d_Eps between static and high-frequency dielectric constant
is given by:

d_Eps=4*pi*(D2_el + D2_ion - D1_el - d1_ion)/(0.001 a.u. * Omega)

D1(2)_el = electronic contribution of the dipole at the beginning (end) of
the relaxation.
D1(2)_ion = ionic contribution of the dipole at the beginning (end) of the
relaxation.
Omega = supercell volume

I shall appreciate any comments from community members.

Thanks, and regards,

Rajan

Rajan K. Pandey, Ph.D.

Advisory Research Engineer,
Semiconductor Research & Development Center
India Systems & Technology Engineering Lab
IBM India Pvt. Ltd.
MD3 1F B354
Manyata Embassy Business Park
Nagawara, Outer Ring Road
Bangalore - 560045, India
Phone: [phone]
Mobile: [phone]
Email: rajapand at in.ibm.com
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