subject:"\[Wien\] ,IRelast\: incorrect structure for e=0.3 in C44 for TiO2"

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-16 Thread Park, Ken

I see. Thank you.

From: m_jama...@yahoo.com 
Date: Tuesday, November 15, 2022 at 9:22 PM
To: A Mailing list for WIEN2k users , Park, 
Ken 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I was able to verify the crash using e=0.3 for C44 with -set-TOL option as:

sgroup -wi tio2r.struct -wo tio2r.struct_sgroup -set-TOL=0.001

And then
cp tio2r.struct_sgroup tio2r.struct

With best,
Morteza
On Tuesday, November 15, 2022, 08:28:44 PM GMT+3:30, Park, Ken 
 wrote:



I don’t know which strain energy you are referring to by C11.

Since C11+C12 (or Strain type 1) preserves the tetragonal symmetry, there is no 
issue in energy.

Here are the requested energy values at zero strain:

For C11-C12 (T to O),

-4018.09120388

For C33 (T to T),

-4018.09118114

For C66 (T to O),

-4018.09118114 (As stated in the other email, I was able to calculate the e=0 
in O to get -4018.09271499)



By the way, were you able to verify the crash using e=0.3 for C44?





From:m_jama...@yahoo.com 
Date: Monday, November 14, 2022 at 10:06 PM
To: A Mailing list for WIEN2k users , Park, 
Ken 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

I checked your results.
In this situation, i prefer to remove zero-strain (e=0) from your calculations.
It behaves as a bad-point (energy jump)

Can you send me the energy of zero-strain
for c11, c33, c66 ,... calculations?

In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)
,we found C44=122.3 GPa for TiO2(Rutile).

With best,
Morteza

On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken 
 wrote:





Prof. Jamal,

Thank you for your reply. I just emailed you with the requested files. I also 
have included *.outputeos, which was used to calculate the elastic moduli at 0 
GPa.

Sincerely,

Ken



From:Wien  on behalf of Morteza Jamal 
via Wien 
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at 
Cc: m_jama...@yahoo.com 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 
0.01).

Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar 
and zip files till check them (m_jama...@yahoo.com)

Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3Dreserved=0

https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3Dreserved=0


With best,
Morteza

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwiendata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3Dreserved=0
SEARCH the MAILING-LIST at:

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-15 Thread Morteza Jamal via Wien

 I was able to verify the crash using e=0.3 for C44 with -set-TOL option as:

sgroup -wi tio2r.struct -wo tio2r.struct_sgroup -set-TOL=0.001

And then
cp tio2r.struct_sgroup tio2r.struct

With best,
Morteza On Tuesday, November 15, 2022, 08:28:44 PM GMT+3:30, Park, Ken 
 wrote:  
 
 
I don’t know which strain energy you are referring to by C11.
 
Since C11+C12 (or Strain type 1) preserves the tetragonal symmetry, there is no 
issue in energy.
 
Here are the requested energy values at zero strain:
 
For C11-C12 (T to O),
 
-4018.09120388
 
For C33 (T to T),
 
-4018.09118114
 
For C66 (T to O),
 
-4018.09118114 (As stated in the other email, I was able to calculate the e=0 
in O to get -4018.09271499)
 
  
 
By the way, were you able to verify the crash using e=0.3 for C44?
 
  
 
  
 
From:m_jama...@yahoo.com 
Date: Monday, November 14, 2022 at 10:06 PM
To: A Mailing list for WIEN2k users , Park, 
Ken 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
 
I checked your results.
In this situation, i prefer to remove zero-strain (e=0) from your calculations.
It behaves as a bad-point (energy jump)

Can you send me the energy of zero-strain
for c11, c33, c66 ,... calculations?

In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)
,we found C44=122.3 GPa for TiO2(Rutile).

With best,
Morteza
 
On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken 
 wrote:
 
  
 
  
 
Prof. Jamal,
 
Thank you for your reply. I just emailed you with the requested files. I also 
have included *.outputeos, which was used to calculate the elastic moduli at 0 
GPa.
 
Sincerely,
 
Ken
 
 
 
From:Wien  on behalf of Morteza Jamal 
via Wien 
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at 
Cc: m_jama...@yahoo.com 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
 
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 
0.01).

Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar 
and zip files till check them (m_jama...@yahoo.com)

Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3Dreserved=0

https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3Dreserved=0
 


With best,
Morteza
 

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwiendata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3Dreserved=0
SEARCH the MAILING-LIST at:  
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.htmldata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=IjbH2eEs14q5IeNvPTN9%2FVwh92JRYvCfZFpM9R75Ilg%3Dreserved=0
   ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-15 Thread Park, Ken

I don’t know which strain energy you are referring to by C11.
Since C11+C12 (or Strain type 1) preserves the tetragonal symmetry, there is no 
issue in energy.
Here are the requested energy values at zero strain:
For C11-C12 (T to O),
-4018.09120388
For C33 (T to T),

-4018.09118114
For C66 (T to O),
-4018.09118114 (As stated in the other email, I was able to calculate the e=0 
in O to get -4018.09271499)

By the way, were you able to verify the crash using e=0.3 for C44?


From: m_jama...@yahoo.com 
Date: Monday, November 14, 2022 at 10:06 PM
To: A Mailing list for WIEN2k users , Park, 
Ken 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I checked your results.
In this situation, i prefer to remove zero-strain (e=0) from your calculations.
It behaves as a bad-point (energy jump)

Can you send me the energy of zero-strain
for c11, c33, c66 ,... calculations?

In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)
,we found C44=122.3 GPa for TiO2(Rutile).

With best,
Morteza
On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken 
 wrote:



Prof. Jamal,

Thank you for your reply. I just emailed you with the requested files. I also 
have included *.outputeos, which was used to calculate the elastic moduli at 0 
GPa.

Sincerely,

Ken



From:Wien  on behalf of Morteza Jamal 
via Wien 
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at 
Cc: m_jama...@yahoo.com 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 
0.01).

Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar 
and zip files till check them (m_jama...@yahoo.com)

Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3Dreserved=0

https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3Dreserved=0


With best,
Morteza

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwiendata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3Dreserved=0
SEARCH the MAILING-LIST at:

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-14 Thread Morteza Jamal via Wien

 I checked your results.
In this situation, i prefer to remove zero-strain (e=0) from your calculations.
It behaves as a bad-point (energy jump)

Can you send me the energy of zero-strain
for c11, c33, c66 ,... calculations?

In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)
,we found C44=122.3 GPa for TiO2(Rutile).

With best,
Morteza
 On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken 
 wrote:  
 
 #yiv9278854595 filtered {}#yiv9278854595 filtered {}#yiv9278854595 filtered 
{}#yiv9278854595 filtered {}#yiv9278854595 p.yiv9278854595MsoNormal, 
#yiv9278854595 li.yiv9278854595MsoNormal, #yiv9278854595 
div.yiv9278854595MsoNormal 
{margin:0in;font-size:11.0pt;font-family:sans-serif;}#yiv9278854595 a:link, 
#yiv9278854595 span.yiv9278854595MsoHyperlink 
{color:blue;text-decoration:underline;}#yiv9278854595 
span.yiv9278854595EmailStyle19 
{font-family:sans-serif;color:windowtext;}#yiv9278854595 
.yiv9278854595MsoChpDefault {font-size:10.0pt;}#yiv9278854595 filtered 
{}#yiv9278854595 div.yiv9278854595WordSection1 {}
Prof. Jamal,
 
Thank you for your reply. I just emailed you with the requested files. I also 
have included *.outputeos, which was used to calculate the elastic moduli at 0 
GPa.
 
Sincerely,
 
Ken
 
  
 
From:Wien  on behalf of Morteza Jamal 
via Wien 
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at 
Cc: m_jama...@yahoo.com 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
 
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 
0.01).

Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar 
and zip files till check them (m_jama...@yahoo.com)

Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3Dreserved=0

https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3Dreserved=0


With best,
Morteza
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwiendata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3Dreserved=0
SEARCH the MAILING-LIST at:  
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.htmldata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=IjbH2eEs14q5IeNvPTN9%2FVwh92JRYvCfZFpM9R75Ilg%3Dreserved=0
  ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-14 Thread Park, Ken

I just ran the tetragonal structure under the orthorhombic symmetry. Now, the 
energy vs. strain curve is indeed smooth without a jump. Thank you.
Before with the tetragonal symmetry (e=0),
-0.25
-4018.092634
-0.1
-4018.09269
0
-4018.091181
0.1
-4018.09269
0.25
-4018.092634

After calculating the tetragonal under orthorhombic,

-0.25
-4018.092634
-0.1
-4018.09269
0
-4018.092715
0.1
-4018.09269
0.25
-4018.092634

From: Wien  on behalf of Park, Ken 

Date: Monday, November 14, 2022 at 8:19 AM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
Prof. Blaha,
I apologize for not noticing the exceeded size limit of the email.
Thank you for your comments, especially on calculating the low-symmetry 
structure in high symmetry.
Sincerely,
Ken

From: Wien  on behalf of Peter Blaha 

Date: Monday, November 14, 2022 at 3:29 AM
To: A Mailing list for WIEN2k users 
Subject: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
Your email must be smaller than 40 kB 

A couple of comments:

Very small distortions are always problematic. When do you consider a
certain symmetry fulfilled ? Due to the limited digits of certain
numbers rounding problems (or factors like sqrt(2), or cos(45), ... may
cause such rounding problems, which later on cause problems.

I'm not surprised to see energy-jumps when comparing energies from a
tetragonal case with an orthorhombic one, where the lattice vectors have
been rotated. Such calculations would require "fully converged" meshes
(k-mesh, FFT mesh,..). You should do the "high-symmetry" case also in
the low-symmetry structure. For this, you have to initialize a
low-symmetry distorted structure and AFTER  init_lapw, change manually
the lattice parameters such that you obtain the high-symmetry case. Do
NOT rerun  init_lapw afterwards.

In essence: when symmetry (or better: the bravais lattice) changes, you
should either not include the e=0 case in the analysis or run the e=0
case as I indicated above.

PS: With a struct file, maybe the developer of IRestast could play
around 

Best regards
Peter Blaha
-
Von:
"Park, Ken" 
Datum:
13.11.2022, 16:18
An:
"wien@zeus.theochem.tuwien.ac.at" 

Dear Wien2k developers and experts,

I have been using wien2k 21.1 and IRelast package to calculate the
elastic constants for rutile TiO2 at pressure =0.

When I used a small strain such as e = 0.3% was used for C44 (monoclinic
distortion), the script generated an incorrect structure causing a
crash. Below is a top portion of the structure with beta not equal to
90, for which wien2k expects alpha=beta=90.



[parkk@login001 tio2r]$ head -10 tio2r.struct

TiO2


CXZ LATTICE,NONEQUIV.ATOMS:  4 12 C2/m

MODE OF CALC=RELA unit=bohr


  12.390517 13.568280 12.390517 90.00 90.000562155.460807

ATOM   1: X=0. Y=0. Z=0.

   MULT= 1  ISPLIT= 0

Ti1NPT=  781  R0=0.5000 RMT= 1.78000 Z: 22.0

LOCAL ROT MATRIX:1.000 0.000 0.000

  0.000 1.000 0.000

  0.000 0.000 1.000



The structures with e >= 0.5 seem working all right. Could you look into
this issue?



I also have been getting negative values of C44 and C66 in higher order
fit (4). So, initially I thought I needed higher rkmax in calculating
those elastic moduli, but then, I found out that the energy at e=0
remains higher compared to those up to about e < 1, despite of using
rkmax up to 10. (See the attached figure for C66.) With more data
points, it becomes clear that it is due to the e=0 data point lying
above the neighboring points by about 1.5 mRy. I believe that different
symmetry constraints are responsible for the energy discrepancy between
e=0 (tetragonal) and e != 0 (orthorhombic ) as the distortion for C66
lowers the symmetry from the tetragonal to the orthorhombic. This would
explain why I see a similar energy jump at e=0 also for C44, which
involves the deformation from tetragonal to monoclinic whereas the other
three distortions c11+c12, c33, and czz (all tetragonal) don’t show
such. So, I think that in the calculation of the elastic moduli with the
distortions involving symmetry change, the e=0 structure should not be
included. Could you comment on this?



If it may be convenient for you, I will be more than happy to provide
you the structure and outputeos files.

Respectfully,

Ken Park

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k:

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-14 Thread Morteza Jamal via Wien

 Thanks. I will check and inform you.
With best,
Morteza
 On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken 
 wrote:  
 
 #yiv2702411242 filtered {}#yiv2702411242 filtered {}#yiv2702411242 filtered 
{}#yiv2702411242 filtered {}#yiv2702411242 p.yiv2702411242MsoNormal, 
#yiv2702411242 li.yiv2702411242MsoNormal, #yiv2702411242 
div.yiv2702411242MsoNormal 
{margin:0in;font-size:11.0pt;font-family:sans-serif;}#yiv2702411242 a:link, 
#yiv2702411242 span.yiv2702411242MsoHyperlink 
{color:blue;text-decoration:underline;}#yiv2702411242 
span.yiv2702411242EmailStyle19 
{font-family:sans-serif;color:windowtext;}#yiv2702411242 
.yiv2702411242MsoChpDefault {font-size:10.0pt;}#yiv2702411242 filtered 
{}#yiv2702411242 div.yiv2702411242WordSection1 {}
Prof. Jamal,
 
Thank you for your reply. I just emailed you with the requested files. I also 
have included *.outputeos, which was used to calculate the elastic moduli at 0 
GPa.
 
Sincerely,
 
Ken
 
  
 
From:Wien  on behalf of Morteza Jamal 
via Wien 
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at 
Cc: m_jama...@yahoo.com 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
 
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 
0.01).

Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar 
and zip files till check them (m_jama...@yahoo.com)

Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3Dreserved=0

https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3Dreserved=0


With best,
Morteza
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwiendata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3Dreserved=0
SEARCH the MAILING-LIST at:  
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.htmldata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=IjbH2eEs14q5IeNvPTN9%2FVwh92JRYvCfZFpM9R75Ilg%3Dreserved=0
  ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-14 Thread Park, Ken

Prof. Jamal,
Thank you for your reply. I just emailed you with the requested files. I also 
have included *.outputeos, which was used to calculate the elastic moduli at 0 
GPa.
Sincerely,
Ken

From: Wien  on behalf of Morteza Jamal 
via Wien 
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at 
Cc: m_jama...@yahoo.com 
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 
0.01).

Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar 
and zip files till check them (m_jama...@yahoo.com)

Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3Dreserved=0

https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkvdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3Dreserved=0

With best,
Morteza
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwiendata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3Dreserved=0
SEARCH the MAILING-LIST at:  
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.htmldata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=IjbH2eEs14q5IeNvPTN9%2FVwh92JRYvCfZFpM9R75Ilg%3Dreserved=0
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-14 Thread Park, Ken

Prof. Blaha,
I apologize for not noticing the exceeded size limit of the email.
Thank you for your comments, especially on calculating the low-symmetry 
structure in high symmetry.
Sincerely,
Ken

From: Wien  on behalf of Peter Blaha 

Date: Monday, November 14, 2022 at 3:29 AM
To: A Mailing list for WIEN2k users 
Subject: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
Your email must be smaller than 40 kB 

A couple of comments:

Very small distortions are always problematic. When do you consider a
certain symmetry fulfilled ? Due to the limited digits of certain
numbers rounding problems (or factors like sqrt(2), or cos(45), ... may
cause such rounding problems, which later on cause problems.

I'm not surprised to see energy-jumps when comparing energies from a
tetragonal case with an orthorhombic one, where the lattice vectors have
been rotated. Such calculations would require "fully converged" meshes
(k-mesh, FFT mesh,..). You should do the "high-symmetry" case also in
the low-symmetry structure. For this, you have to initialize a
low-symmetry distorted structure and AFTER  init_lapw, change manually
the lattice parameters such that you obtain the high-symmetry case. Do
NOT rerun  init_lapw afterwards.

In essence: when symmetry (or better: the bravais lattice) changes, you
should either not include the e=0 case in the analysis or run the e=0
case as I indicated above.

PS: With a struct file, maybe the developer of IRestast could play
around 

Best regards
Peter Blaha
-
Von:
"Park, Ken" 
Datum:
13.11.2022, 16:18
An:
"wien@zeus.theochem.tuwien.ac.at" 

Dear Wien2k developers and experts,

I have been using wien2k 21.1 and IRelast package to calculate the
elastic constants for rutile TiO2 at pressure =0.

When I used a small strain such as e = 0.3% was used for C44 (monoclinic
distortion), the script generated an incorrect structure causing a
crash. Below is a top portion of the structure with beta not equal to
90, for which wien2k expects alpha=beta=90.

[parkk@login001 tio2r]$ head -10 tio2r.struct

TiO2

CXZ LATTICE,NONEQUIV.ATOMS:  4 12 C2/m

MODE OF CALC=RELA unit=bohr

  12.390517 13.568280 12.390517 90.00 90.000562155.460807

ATOM   1: X=0. Y=0. Z=0.

   MULT= 1  ISPLIT= 0

Ti1NPT=  781  R0=0.5000 RMT= 1.78000 Z: 22.0

LOCAL ROT MATRIX:1.000 0.000 0.000

  0.000 1.000 0.000

  0.000 0.000 1.000

The structures with e >= 0.5 seem working all right. Could you look into
this issue?

I also have been getting negative values of C44 and C66 in higher order
fit (4). So, initially I thought I needed higher rkmax in calculating
those elastic moduli, but then, I found out that the energy at e=0
remains higher compared to those up to about e < 1, despite of using
rkmax up to 10. (See the attached figure for C66.) With more data
points, it becomes clear that it is due to the e=0 data point lying
above the neighboring points by about 1.5 mRy. I believe that different
symmetry constraints are responsible for the energy discrepancy between
e=0 (tetragonal) and e != 0 (orthorhombic ) as the distortion for C66
lowers the symmetry from the tetragonal to the orthorhombic. This would
explain why I see a similar energy jump at e=0 also for C44, which
involves the deformation from tetragonal to monoclinic whereas the other
three distortions c11+c12, c33, and czz (all tetragonal) don’t show
such. So, I think that in the calculation of the elastic moduli with the
distortions involving symmetry change, the e=0 structure should not be
included. Could you comment on this?

If it may be convenient for you, I will be more than happy to provide
you the structure and outputeos files.

Respectfully,

Ken Park

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: 
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.wien2k.at%2Fdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf0c0c77e26124e51ae5d08dac622b64c%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040149660505654%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=SzpD8jUd04%2F%2F2WKvIywoY0KJYtPLOUsic2hzlfjhczo%3Dreserved=0
WWW:   
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.imc.tuwien.ac.at%2Fdata=05%7C01%7CKenneth_Park%40baylor.edu%7Cf0c0c77e26124e51ae5d08dac622b64c%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040149660661891%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7Csdata=V4Ga81SMvJ%2FuvgHsaqKp9NKZq0vDGqDOn8CiJRW2zLg%3Dreserved=0
-
___
Wien

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-14 Thread Morteza Jamal via Wien

I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 
0.01).

Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar 
and zip files till check them (m_jama...@yahoo.com)

Please see:
http://wien2k.at/reg_user/unsupported/bad-point.mkv

http://wien2k.at/reg_user/unsupported/bad-point-2022.mkv

With best,
Morteza
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

2022-11-14 Thread Peter Blaha


Your email must be smaller than 40 kB 

A couple of comments:

Very small distortions are always problematic. When do you consider a 
certain symmetry fulfilled ? Due to the limited digits of certain 
numbers rounding problems (or factors like sqrt(2), or cos(45), ... may 
cause such rounding problems, which later on cause problems.


I'm not surprised to see energy-jumps when comparing energies from a 
tetragonal case with an orthorhombic one, where the lattice vectors have 
been rotated. Such calculations would require "fully converged" meshes 
(k-mesh, FFT mesh,..). You should do the "high-symmetry" case also in 
the low-symmetry structure. For this, you have to initialize a 
low-symmetry distorted structure and AFTER  init_lapw, change manually 
the lattice parameters such that you obtain the high-symmetry case. Do 
NOT rerun  init_lapw afterwards.


In essence: when symmetry (or better: the bravais lattice) changes, you 
should either not include the e=0 case in the analysis or run the e=0 
case as I indicated above.


PS: With a struct file, maybe the developer of IRestast could play 
around 


Best regards
Peter Blaha
-
Von:
"Park, Ken" 
Datum:
13.11.2022, 16:18
An:
"wien@zeus.theochem.tuwien.ac.at" 

Dear Wien2k developers and experts,

I have been using wien2k 21.1 and IRelast package to calculate the 
elastic constants for rutile TiO2 at pressure =0.


When I used a small strain such as e = 0.3% was used for C44 (monoclinic 
distortion), the script generated an incorrect structure causing a 
crash. Below is a top portion of the structure with beta not equal to 
90, for which wien2k expects alpha=beta=90.




[parkk@login001 tio2r]$ head -10 tio2r.struct

TiO2 



CXZ LATTICE,NONEQUIV.ATOMS:  4 12 C2/m

MODE OF CALC=RELA unit=bohr 



 12.390517 13.568280 12.390517 90.00 90.000562155.460807

ATOM   1: X=0. Y=0. Z=0.

  MULT= 1  ISPLIT= 0

Ti1NPT=  781  R0=0.5000 RMT= 1.78000 Z: 22.0

LOCAL ROT MATRIX:1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000



The structures with e >= 0.5 seem working all right. Could you look into 
this issue?




I also have been getting negative values of C44 and C66 in higher order 
fit (4). So, initially I thought I needed higher rkmax in calculating 
those elastic moduli, but then, I found out that the energy at e=0 
remains higher compared to those up to about e < 1, despite of using 
rkmax up to 10. (See the attached figure for C66.) With more data 
points, it becomes clear that it is due to the e=0 data point lying 
above the neighboring points by about 1.5 mRy. I believe that different 
symmetry constraints are responsible for the energy discrepancy between 
e=0 (tetragonal) and e != 0 (orthorhombic ) as the distortion for C66 
lowers the symmetry from the tetragonal to the orthorhombic. This would 
explain why I see a similar energy jump at e=0 also for C44, which 
involves the deformation from tetragonal to monoclinic whereas the other 
three distortions c11+c12, c33, and czz (all tetragonal) don’t show 
such. So, I think that in the calculation of the elastic moduli with the 
distortions involving symmetry change, the e=0 structure should not be 
included. Could you comment on this?




If it may be convenient for you, I will be more than happy to provide 
you the structure and outputeos files.


Respectfully,

Ken Park

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

[Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

10 matches

Site Navigation

Mail list logo

Footer information