[Wien] Fixed spin calculations with antiferromagnetic order
Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran#!/bin/csh -f hup unalias rm set name = $0 set bin = $name:h #directory of WIEN-executables if !(-d $bin) set bin = . set name = $name:t #name of this script-file set logfile = :log set tmp = (:$name)#temporary files set scratch = # set directory for vectors and help files set scratchstring = if ($?SCRATCH) then #if envronment SCRATCH is set set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value endif #--- functions subroutines alias testinput 'set errin=\!:1;if (! -e \!:1 || -z \!:1) goto \!:2' alias teststatus 'if ($status) goto error' alias testerror 'if ( -e \!:1.error ! -z \!:1.error) goto error' alias teststop'if (\!:1 == $stopafter ) goto stop' alias cleandayfile'grep -v \[ $dayfile .tmp;'\ 'mv .tmp $dayfile' alias output 'set date = `date +(%T)`;'\ 'printf%s\t%s \!:* $date $dayfile' alias exec'($bin/x \!:*) $dayfile;'\ 'teststatus' alias total_exec 'output \!:*;'\ 'exec \!:*;'\ 'cleandayfile;'\ 'testerror \!:1;'\ 'testerror up\!:1;'\ 'testerror dn\!:1;'\ 'teststop \!:1' alias TOTtoFOR'sed s/TOT/FOR/ \!:1 $tmp;'\ 'mv $tmp \!:1' alias FORtoTOT'sed s/FOR/TOT/ \!:1 $tmp;'\ 'mv $tmp \!:1' #--- default parameters set ccut= 0.#upper limit for charge convergence set fcut= 0 #upper limit for force convergence set ecut= 0.0001#upper limit for energy convergence unset ec_conv set cc_conv set fc_conv set ec_test unset ec_test1 unset cc_test unset fc_test set iter= 40#maximum number of iterations set riter = 99#restart after $riter iterations set stopafter #stop after $stopafter set next#set - start cycle with $next set qlimit = 0.05 #set - writes E-L in new in1 when qlimit is fulfilled set in1new = 999 set write_all = -ef # new default: -in1ef is activated (version 10.1) set para set nohns set nohns1 = 0 set it set readHinv unset vec2pratt set it0 set itnum=0 set itnum1=0 set so set orb set orb2 set broyd set eece1 unset eece unset orbc unset orbdu unset dm set ctest=(0 0 0) set etest=(0 0 0) #--- default flags unset renorm set in1orig unset force #set - force-calculation after self-consistency unset f_not_conv unset help #set - help output unset complex #set - complex calculation unset init #set - switches initially set to total energy calc. #--- handling of input options echo($name) options: $argv$logfile set commandline=`echo $name $argv ` alias sb 'shift; breaksw' #definition used in switch while ($#argv) switch ($1) case -[M|m]: shift; set m = $1; sb echo $m case -[H|h]: set help; sb case -so: echo 'so not supported with FSM calculations' exit 3 set so = -so; sb case -nohns: set nohns = -nohns; shift; set nohns1 = $1;sb case -dm: set dm; sb case -orb: set orb2 = -orb set orb = -orb; sb case -orbc: set orbc set orb = -orb; sb case -hf: echo '-hf not yet supported with FSM calculations' exit 3 case -eece: echo '-eece not yet supported with FSM calculations' exit 3 set eece set eece1 = -eece set orbc set orb = -orb; sb case -orbdu: set orbdu set orb = -orb; sb case -it: set itnum = 99; set it = -it; set it0 = -it; sb case -it1: set itnum = 99; set it = -it; set it0 = -it; touch .noHinv; sb case -it2: set itnum = 99; set it = -it; set it0 = -it; touch .fulldiag; sb case -noHinv: set itnum = 99; set it = -it; set it0 = -it; set readHinv = -noHinv; sb case -vec2pratt: set vec2pratt; sb case -p: set para = -p; sb case -I: set init; sb case -NI: unset broyd; sb case -e: shift; set stopafter = $1; sb case -cc: shift; set ccut = $1; set cc_test;unset cc_conv; sb case -ec: shift; set ecut = $1; set ec_test1;unset ec_conv; sb case -fc: shift; set f_not_conv; set fcut = $1; set fc_test;unset fc_conv; sb case -ql: shift; set qlimit = $1; sb case -in1ef: set in1new = -1;set write_all = -ef; sb case -in1new: shift; set in1new = $1;set
Re: [Wien] Fixed spin calculations with antiferromagnetic order
Are you meaning the line 489? Thanks, Jianxin -Original Message- From: t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Date: Monday, December 2, 2013 3:26 AM To: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Fixed spin calculations with antiferromagnetic order Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran ___ 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
No, line 499: if ( $orb2 == -orb ) goto lcore which was anyway introduced only recently in WIEN2k_13 On Mon, 2 Dec 2013, Zhu, Jianxin wrote: Are you meaning the line 489? Thanks, Jianxin -Original Message- From: t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Date: Monday, December 2, 2013 3:26 AM To: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Fixed spin calculations with antiferromagnetic order Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran ___ 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] Fixed spin calculations with antiferromagnetic order
Yes, sorry this is probably line 489 in the version of runfsm_lapw that you have. Are you meaning the line 489? Thanks, Jianxin ___ 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
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] 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
[Wien] Fixed spin calculations with antiferromagnetic order
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] Fixed spin calculations with antiferromagnetic order
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: 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 ___ 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
