Re: [Wien] Fixed spin calculations with antiferromagnetic order
Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks, Alaska ___ Wien mailing list Wien at 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 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] Fixed spin calculations with antiferromagnetic order
Yes, apparently it's only recently (in version 13) that the line was introduced. On Sun, 1 Dec 2013, Zhu, Jianxin wrote: There is no such a line in the runfsm_lapw with version up to 12.1. Which version are you referring to, 13.1? Thanks, Jianxin On 12/1/13 2:00 AM, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks, Alaska ___ Wien mailing list Wien at 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 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 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 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] Fixed spin calculations with antiferromagnetic order
Gavin, Are you saying for version 12.1, I should also comment out line 580? Thanks, Jianxin From: Gavin Abo gs...@crimson.ua.edumailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Date: Sunday, December 1, 2013 11:40 AM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order 13.1 if ( $orb2 == -orb ) goto lcore1 = Line 596 ... lcore1: = Line 602 cp $file.in2_fsm $file.in2c = Line 603 If we remove/comment 596, it looks like 602 and 603 will not be used, should we comment/remove them? 12.1 cp $file.in2_fsm $file.in2c = Line 580 On 12/1/2013 11:18 AM, Zhu, Jianxin wrote: There is no such a line in the runfsm_lapw with version up to 12.1. Which version are you referring to, 13.1? Thanks, Jianxin On 12/1/13 2:00 AM, t...@theochem.tuwien.ac.atmailto:t...@theochem.tuwien.ac.att...@theochem.tuwien.ac.atmailto:t...@theochem.tuwien.ac.at wrote: Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks, Alaska ] ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] berryphase
Dear Shahrbano ... But, we still do not know what is the role of * in tmp=$(grep lapw1 *-c $SEEDNAME.dayfile). As far as I know –c flag is necessary when inversion symmetry is break down and complex calculations are needed to be performed by the WIEN2k code. I am not aware about *-c flag. The star was need to account for an arbitrary number of spaces proceeding '-c' flag. Please, check 'grep' manual for details. The newer version of W2W uses even more robust check for '-c' flag. We are also not sure whether it is referred to the relaxed and unrelaxed structures. Thus, we tried to check it out. To do this, we selected the unrelaxed structure for lambda1and the relaxed one for lambda0. Our result is as follows: 3.16596720935 - 3.17586420101 = -0.00989699166 But, this result is far from reported value in the literature, i.e., SP was reported to be -0.02 [PRB86, 081302(R) and PRB56, R10024]. A quick glance at these references shows that they are discussing zinc blende structure as a zero-polarization reference. So you probably need to make a zinc blende GaN is the same fashion as wurtzite structure. Fig. 12 in [Physics Reports, Volume 428, Issue 1, May 2006, Pages 1-52] will be a good starting point, but still not exactly what you need. At the end both structures should have identical symmetry and the same # of atoms. Does this mean that one has to try by changing the displacement reproduce the experimental value? In this case our result depends on the displacement. Can it be (in this case) an ab initio prediction? No... please disregard this for now. Yes, NUMPY 1.4.1 works as fine as NUMPY 1.6.2. Good to know. Thank you Oleg ___ 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] Fixed spin calculations with antiferromagnetic order
I looked at it more carefully. No, do not comment line 603 in 13.1 (line 580 in 12.1). It is still used if line 596 in 13.1 is commented. On the other hand, line 603 is no longer used and could be commented, but it likely does not hurt if you keep it. Kind regards. On 12/1/2013 2:13 PM, Zhu, Jianxin wrote: Gavin, Are you saying for version 12.1, I should also comment out line 580? Thanks, Jianxin From: Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at Date: Sunday, December 1, 2013 11:40 AM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order *13.1* if ( $orb2 == -orb ) goto lcore1 = Line 596 ... lcore1: = Line 602 cp $file.in2_fsm $file.in2c = Line 603 If we remove/comment 596, it looks like 602 and 603 will not be used, should we comment/remove them? *12.1* cp $file.in2_fsm $file.in2c = Line 580 On 12/1/2013 11:18 AM, Zhu, Jianxin wrote: There is no such a line in the runfsm_lapw with version up to 12.1. Which version are you referring to, 13.1? Thanks, Jianxin On 12/1/13 2:00 AM,t...@theochem.tuwien.ac.att...@theochem.tuwien.ac.at wrote: Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: ___ 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] Fixed spin calculations with antiferromagnetic order
Hi Gavin, In the following message, you suggest not comment line 603. You then say line 603 is no linger in use. Are you saying line 602 instead? Thanks, Jianxin From: Gavin Abo gs...@crimson.ua.edumailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Date: Sunday, December 1, 2013 4:36 PM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order I looked at it more carefully. No, do not comment line 603 in 13.1 (line 580 in 12.1). It is still used if line 596 in 13.1 is commented. On the other hand, line 603 is no longer used and could be commented, but it likely does not hurt if you keep it. Kind regards. On 12/1/2013 2:13 PM, Zhu, Jianxin wrote: Gavin, Are you saying for version 12.1, I should also comment out line 580? Thanks, Jianxin From: Gavin Abo gs...@crimson.ua.edumailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Date: Sunday, December 1, 2013 11:40 AM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order 13.1 if ( $orb2 == -orb ) goto lcore1 = Line 596 ... lcore1: = Line 602 cp $file.in2_fsm $file.in2c = Line 603 If we remove/comment 596, it looks like 602 and 603 will not be used, should we comment/remove them? 12.1 cp $file.in2_fsm $file.in2c = Line 580 On 12/1/2013 11:18 AM, Zhu, Jianxin wrote: There is no such a line in the runfsm_lapw with version up to 12.1. Which version are you referring to, 13.1? Thanks, Jianxin On 12/1/13 2:00 AM, t...@theochem.tuwien.ac.atmailto:t...@theochem.tuwien.ac.att...@theochem.tuwien.ac.atmailto:t...@theochem.tuwien.ac.at wrote: Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: ___ 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] Fixed spin calculations with antiferromagnetic order
Yes, a typo. On 12/1/2013 5:58 PM, Zhu, Jianxin wrote: Hi Gavin, In the following message, you suggest not comment line 603. You then say line 603 is no linger in use. Are you saying line 602 instead? Thanks, Jianxin From: Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at Date: Sunday, December 1, 2013 4:36 PM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order I looked at it more carefully. No, do not comment line 603 in 13.1 (line 580 in 12.1). It is still used if line 596 in 13.1 is commented. On the other hand, line 602 is no longer used and could be commented, but it likely does not hurt if you keep it. Kind regards. On 12/1/2013 2:13 PM, Zhu, Jianxin wrote: Gavin, Are you saying for version 12.1, I should also comment out line 580? Thanks, Jianxin From: Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at Date: Sunday, December 1, 2013 11:40 AM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order *13.1* if ( $orb2 == -orb ) goto lcore1 = Line 596 ... lcore1: = Line 602 cp $file.in2_fsm $file.in2c = Line 603 If we remove/comment 596, it looks like 602 and 603 will not be used, should we comment/remove them? *12.1* cp $file.in2_fsm $file.in2c = Line 580 On 12/1/2013 11:18 AM, Zhu, Jianxin wrote: There is no such a line in the runfsm_lapw with version up to 12.1. Which version are you referring to, 13.1? Thanks, Jianxin On 12/1/13 2:00 AM,t...@theochem.tuwien.ac.att...@theochem.tuwien.ac.at wrote: Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: ___ 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 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] Fixed spin calculations with antiferromagnetic order (to Alaska Subedi)
01.12.2013 00:06, t...@theochem.tuwien.ac.at пишет: No, it is not possible to fix the spin moment in a sphere. Only the total spin moment in the unit cell can be fixed. On Sat, 30 Nov 2013, Alaska Subedi wrote: Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Dear Alaska, Once, when I needed to see a dependence on magnetic moments in AFM system, I have used a temperature broadening of the Fermi level which is analog of Stoner excitations. The atomic magnetic moments then decrease, with a Curie temperature much higher than in reality. Of course, there hardly exists a physical sense in this procedure, I used it only to understand some behavior on the moment magnitude. You can see in PHYSICAL REVIEW B 69, 184404 2004 Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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
