[Wien] Problem regarding generating structure with hexagonal unit cell(P6_3/mmc)
Dear wien2k users, I am using wien2k version 07.3 (Release 13/8/2007). I am facing a problem in initial structure generation for a crystal with hexagonal unit cell (space group:P6_3/mmc). I used w2web to generate the structure with space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and c and gamma=120 deg. The coordinates of atoms were also given for hexagonal cell. But after generating the case.struct few of the equivalent positions are same and as a result I am getting more no. of equivalent atoms corresponding to an ineqivalent position than original no. of eqivalent atoms (as can be seen from wyckoff positions) When I ran init_lapw I found the following error: sgroup(17:17:30) Error: duplicated atoms found! Atoms #3 and #9 coincide. diff: case.outputsgroup: No such file or directory Error: duplicated atoms found! Atoms #3 and #9 coincide. 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup -set-TOL=0.1 failed Could any one please tell me about what is the reason behind it. I searched previuos wien2k mails regarding such problems with heaxagonal cell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF SNBNCBS kolkata-700098 -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/e2dcf932/attachment.htm
[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)
Dear wien2k users, I am using wien2k version 07.3 (Release 13/8/2007). I am facing a problem in initial structure generation for a crystal with hexagonal unit cell (space group:P6_3/mmc). I used w2web to generate the structure with space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and c and gamma=120 deg. The coordinates of atoms were also given for hexagonal cell. But after generating the case.struct few of the equivalent positions are same and as a result I am getting more no. of equivalent atoms corresponding to an ineqivalent position than original no. of eqivalent atoms (as can be seen from wyckoff positions) When I ran init_lapw I found the following error: sgroup(17:17:30) Error: duplicated atoms found! Atoms #3 and #9 coincide. diff: case.outputsgroup: No such file or directory Error: duplicated atoms found! Atoms #3 and #9 coincide. 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup -set-TOL=0.1 failed Could any one please tell me about what is the reason behind it. I searched previuos wien2k mails regarding such problems with heaxagonal cell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF, SNBNCBS kolkata-700098 *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/cb4b6c40/attachment.htm
[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)
My best guess is that you have atomic positions such as 0. 0.6667 which have to be 0. 0.6667, i.e. high accuracy. This problem is patched in more recent versions, and you are using a very old version. Of course, since you have opted not to provide sufficient information about your structure this is just a guess, and could well be wrong. If you want sensible responses you MUST provide more information. On Mon, Feb 11, 2013 at 8:06 AM, Santu Baidya santubaidya2009 at gmail.com wrote: Dear wien2k users, I am using wien2k version 07.3 (Release 13/8/2007). I am facing a problem in initial structure generation for a crystal with hexagonal unit cell (space group:P6_3/mmc). I used w2web to generate the structure with space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and c and gamma=120 deg. The coordinates of atoms were also given for hexagonal cell. But after generating the case.struct few of the equivalent positions are same and as a result I am getting more no. of equivalent atoms corresponding to an ineqivalent position than original no. of eqivalent atoms (as can be seen from wyckoff positions) When I ran init_lapw I found the following error: sgroup(17:17:30) Error: duplicated atoms found! Atoms #3 and #9 coincide. diff: case.outputsgroup: No such file or directory Error: duplicated atoms found! Atoms #3 and #9 coincide. 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup -set-TOL=0.1 failed Could any one please tell me about what is the reason behind it. I searched previuos wien2k mails regarding such problems with heaxagonal cell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF, SNBNCBS kolkata-700098 The happiest people do not always have the best of all, they simply appreciate what they find on their way!!! SANTU -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)
Many many thanks to you Prof. Laurence Marks.[?] It realy worked. I am doing calculation on an Oxychloride compound with hexagonal cell. In VASP and LMTO there were no such problems. But when I tried in WIEN2k I got that problem . That is exactly due to the reason what you said . *Thanks again.* [?] On 11 February 2013 19:52, Laurence Marks L-marks at northwestern.edu wrote: My best guess is that you have atomic positions such as 0. 0.6667 which have to be 0. 0.6667, i.e. high accuracy. This problem is patched in more recent versions, and you are using a very old version. Of course, since you have opted not to provide sufficient information about your structure this is just a guess, and could well be wrong. If you want sensible responses you MUST provide more information. On Mon, Feb 11, 2013 at 8:06 AM, Santu Baidya santubaidya2009 at gmail.com wrote: Dear wien2k users, I am using wien2k version 07.3 (Release 13/8/2007). I am facing a problem in initial structure generation for a crystal with hexagonal unit cell (space group:P6_3/mmc). I used w2web to generate the structure with space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and c and gamma=120 deg. The coordinates of atoms were also given for hexagonal cell. But after generating the case.struct few of the equivalent positions are same and as a result I am getting more no. of equivalent atoms corresponding to an ineqivalent position than original no. of eqivalent atoms (as can be seen from wyckoff positions) When I ran init_lapw I found the following error: sgroup(17:17:30) Error: duplicated atoms found! Atoms #3 and #9 coincide. diff: case.outputsgroup: No such file or directory Error: duplicated atoms found! Atoms #3 and #9 coincide. 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup -set-TOL=0.1 failed Could any one please tell me about what is the reason behind it. I searched previuos wien2k mails regarding such problems with heaxagonal cell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF, SNBNCBS kolkata-700098 The happiest people do not always have the best of all, they simply appreciate what they find on their way!!! SANTU -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/6a832065/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: not available Type: image/gif Size: 541 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/6a832065/attachment.gif -- next part -- A non-text attachment was scrubbed... Name: not available Type: image/gif Size: 453 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/6a832065/attachment-0001.gif
[Wien] Bader analysis
It is important to recognize that 2+ and 2- are the valences, NOT the charges. The term formal charges is in my opinion dangerously misleading. Valences go back to Pauling, and are an insight into the bonding. You might find Surface Science 606 (2012) 344 and the references therein useful, or do a google search on Bond Valence which is the appropriate modern term. The Bader charges are different, not really connected. They are a measure of how the charges (as against valences) are distributed. If you found Bader charges of (for instance) +1.5/-1.5 that would correspond to a very ionic compound, whereas with +0.12/-0.12 you have a covalent compound. (Please note that I have put the sign in front when I mean real electrostatic charges, as against after when it is a valence -- this is deliberate.) The fact that some of the charge is in the interstitial, i.e. outside the muffin-tins is not relevant to much. N.B., if you do x nn ; grep -e Bond *tnn you get the Bond Valences for oxides and a few other combinations, not sure about FeTe. On Mon, Feb 11, 2013 at 11:13 AM, Hefei Hu huhefei at gmail.com wrote: Dear Wien2k users, I am using aim to analyze charges of atoms in unit cell. The system I am looking at is FeTe with formal charge 2+ for Fe and 2- for Te. The keyword in case.inaim I used is Surf, and below is the last several lines of output file case.outputaim for Fe. Error analysis, values in degrees RMS Angular Error 3.23050888 Sum of moduli 0.383514 Gradient weighted Error0.14598727 Rho weighted 0.153686 Estimated Charge Error 0.00056477 Electrons (only a rough estimate!) Integrated interstial charges: :RHO from Cubic Spline1.72204544 :RHO from Parabolic 1.72204461 :RHOINTE (Quadrature) 1.72204615 :VOLUME92.472093 :PARABOLIC for IND-ATOM 1 Z= 26.0 CHARGE: 25.88405837 0.11594163 :CUBESPLINE for IND-ATOM 1 Z= 26.0 CHARGE: 25.88405920 0.11594080 :RHOTOT for IND-ATOM 1 Z= 26.0 CHARGE: 25.88405992 0.11594008 total cputime: 1586.220 Wall1613.10326910019 Does this result mean that the charge of Fe is 0.12? That is far from 2+. How do I deal with interstitial charges of 1.72? I saw an old message in the maillist stated that there should be no interstitial charge in aim analysis. I am new to this aim, so any suggests are welcome. Thanks in advance! Best, Hefei ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] the difference between Zinc blende and Sphalerite structure
Dear WIEN2k users ?I want to study the InSb and GaSb compounds, InSb has zinc blende structure but GaSb has Sphalerite structure, I have made the zinc blende structure with two positions (000) and (1/4,1/4.1/4) with a fcc structure, but I don?t know how can I make the Sphalerite structure, Is this structure the same as the zinc blende structure, if they are ?same why don?t they have the same name?. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/b01cdad4/attachment.htm
[Wien] the difference between Zinc blende and Sphalerite structure
Hi, sphalerite and zinc blende are two different names for the same structure (B3). It's like rock salt and sodium chloride which are the same (B1). F. Tran -wien-bounces at zeus.theochem.tuwien.ac.at wrote: - To: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at From: Sahra Sahraii Sent by: wien-bounces at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: 02/11/2013 07:09PM Subject: [Wien] the difference between Zinc blende and Sphalerite structure Dear WIEN2k users I want to study the InSb and GaSb compounds, InSb has zinc blende structure but GaSb has Sphalerite structure, I have made the zinc blende structure with two positions (000) and (1/4,1/4.1/4) with a fcc structure, but I don?t know how can I make the Sphalerite structure, Is this structure the same as the zinc blende structure, if they are same why don?t they have the same name?. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/a6e0395d/attachment.htm
[Wien] supercell or unitcell
I want to make the structure file of alloy GaPxAs1-x ( x=0, 0.25, .05, 0.75,1). GaAs has zinc-blende structure?and this alloy (GaPxAs1-x ) can be made with setting P atoms in the sites of As atoms. I have a main question : should I make a supercell for these alloys or not, corresponding to the values of x( 0, 0.25, .05, 0.75,1). -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/c09938ce/attachment.htm
[Wien] the difference between Zinc blende and Sphalerite structure
Sphalerite and zinc blende seems to be due to a language difference. Sphalerite is derived from the Greek word sphaleros meaning treacherous. Blende is a German word meaning blind. Both names that are used interchangeably should be because miners could not visually distinguish galena (lead sulfide) /wiki/Lead%28II%29_sulfide from sphalerite. On 2/11/2013 12:36 PM, f.tran at pci.uzh.ch wrote: Hi, sphalerite and zinc blende are two different names for the same structure (B3). It's like rock salt and sodium chloride which are the same (B1). F. Tran -wien-bounces at zeus.theochem.tuwien.ac.at wrote: - To: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at From: Sahra Sahraii Sent by: wien-bounces at zeus.theochem.tuwien.ac.at Date: 02/11/2013 07:09PM Subject: [Wien] the difference between Zinc blende and Sphalerite structure Dear WIEN2k users I want to study the InSb and GaSb compounds, InSb has zinc blende structure but GaSb has Sphalerite http://en.wikipedia.org/wiki/Sphalerite structure, I have made the zinc blende structure with two positions (000) and (1/4,1/4.1/4) with a fcc structure, but I don't know how can I make the Sphalerite http://en.wikipedia.org/wiki/Sphalerite structure, Is this structure the same as the zinc blende structure, if they are same why don't they have the same name?. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/67b77c3c/attachment.htm
[Wien] Questions regarding xspec and optic
I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of
time making the fixes to the 11.1 source code that have already been
corrected in 12.1.
I see the following possible problems that can be avoided by using 12.1
instead 11.1.
In your step 4, you are using runsp_lapw for a complex calculation.
If you look at the script runsp_lapw in 11.1, you should find that it
always runs as a normal calculation unless you manually change it so
that it runs as a complex calculation. An improvement was made in
12.1, so that the script automatically runs as a complex calculation
when it detects the case.in1c file.
I see that you are also using x opticc -so -up. See what is says for
SRC_optic of version 12.1 on the updates page:
http://www.wien2k.at/reg_user/updates/
On 2/11/2013 8:45 AM, prasenjit roy wrote:
Dear WIEN2k users and Prof. Blaha,
I am using WIEN11.1 version. While doing the XANES
and XMCD calculations I faced few problems, which I have arranged
below. I searched the mailing list, and also the Exercise11.pdf
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf
but did not find the appropriate solution. My System is Fe2P, S.grp -
189. Metallic. Unitcell contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3
P(P1: 2c, P2:1b).
1. For XANES: If my structure file contains atoms with
multicplicity 1 (in my case, 3), then after making the supercell
(1x1x2), if I remove one 1s electron from Fe1, it actually creating 3
core-holes instead of 1 (inside the supercell). So How should I create
the case.struct file at the first place?
2. For obtaining XANES without core-hole, { and also
with core-hole } do I need to create k-points over the whole BZ ( in
chapter 8.16 of UG (pp 156), it is written that for X-ray ABS spectra,
eigenvalue must be calculated over whole BZ )?
3. Is the Energy window in case.inxs depends on EMAX,
NBANDS in case.in1c?
4. For XMCD, I need only K-edge . Even for that should I
do SO calculation? If yes, as far as I understood, the lineup of steps
will look like this after creating the unit-cell,:: a) Init_lapw ; b)
Initso_lapw (or, symmetso -c ?); c) runsp_lapw -so ; d) x kgen -so ;
e) put FERMI in case.in2c ; f) runsp_lapw -so -c -s lapw1 -e lcore ;
g) x opticc -so -up ; h) x joint -up ; i) x kram -up .
For more accurate calculation, should I use
core-hole approach for XMCD, as suggested here
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf?
Thank you very much In Advance.
With Regards,
Prasenjit Roy
Radboud University
Nijmegen
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your runs
with runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following
differences? Notice that there is no set complex in 11.1, so that it
is always normal unless you manually change it in the script file.
Wien2k 11.1
username at computername:~/WIEN2k11.1$ grep complex runsp_lapw
unset complex#set - complex calculation
Wien2k 12.1
username at computername:~/WIEN2k12.1$ grep complex runsp_lapw
set complex
set complex2
#unset complex#set - complex calculation
set complex2 = c
#--- complex
set complex = c
set complex2 = c
testinput$file.in1$complex error_input
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
testinput$file.in2$complex2 error_input
testinput$file.indm$complex2 error_input
testinput$file.in1${complex}s lcore
testinput$file.in2${complex2}s error_input
testinput$file.in2$complex2 error_input
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
Hi Gavin,
In your step 4, you are using runsp_lapw for a complex
calculation. If you look at the script runsp_lapw in 11.1, you
should find that it always runs as a normal calculation unless you
manually change it so that it runs as a complex calculation. An
improvement was made in 12.1, so that the script automatically runs
as a complex calculation when it detects the case.in1c file.
I recall I did a quick test with both version 11.1 and version 12.1
when the latter was available. Here is the log
Version 12. 1
Wed Jul 11 14:37:36 MST 2012 (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012 (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012 (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012 (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012 (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012 (x) lcore -up
Wed Jul 11 14:39:09 MST 2012 (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012 (x) mixer
Version 11.1
Wed Jul 11 14:41:22 MST 2012 (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012 (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012 (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012 (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012 (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012 (x) lcore -up
Wed Jul 11 14:43:06 MST 2012 (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012 (x) mixer
From the log, it seems to me runsp_lapw in the version 11.1 was
doing the same as that in the version 12.1. [On the other hand, with
so option, if we run_lapw, lapw2 will run complex automatically.]
I appreciate if you can clarify this issue.
Thanks,
Jianxin
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[Wien] Questions regarding xspec and optic
Gavin,
I'm quite sure I ran both versions with runsp_lapw with a case.in1c file.
Your simple grep does not necessarily indicate version 11.1 does not
automatically run complex.
Do you want me send you a case with *.in1c so that you can test on your machine?
It is surprising that runsp_lapw now becomes so messy in version 12.1
Thanks,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Mon, 11 Feb 2013 15:23:08 -0700
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your runs with
runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following differences?
Notice that there is no set complex in 11.1, so that it is always normal
unless you manually change it in the script file.
Wien2k 11.1
username at computername:~/WIEN2k11.1$mailto:username at
computername:~/WIEN2k11.1$ grep complex runsp_lapw
unset complex#set - complex calculation
Wien2k 12.1
username at computername:~/WIEN2k12.1$mailto:username at
computername:~/WIEN2k12.1$ grep complex runsp_lapw
set complex
set complex2
#unset complex#set - complex calculation
set complex2 = c
#--- complex
set complex = c
set complex2 = c
testinput$file.in1$complex error_input
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
testinput$file.in2$complex2 error_input
testinput$file.indm$complex2 error_input
testinput$file.in1${complex}s lcore
testinput$file.in2${complex2}s error_input
testinput$file.in2$complex2 error_input
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
Hi Gavin,
In your step 4, you are using runsp_lapw for a complex calculation. If you
look at the script runsp_lapw in 11.1, you should find that it always runs
as a normal calculation unless you manually change it so that it runs as
a complex calculation. An improvement was made in 12.1, so that the script
automatically runs as a complex calculation when it detects the case.in1c
file.
I recall I did a quick test with both version 11.1 and version 12.1 when the
latter was available. Here is the log
Version 12. 1
Wed Jul 11 14:37:36 MST 2012 (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012 (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012 (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012 (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012 (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012 (x) lcore -up
Wed Jul 11 14:39:09 MST 2012 (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012 (x) mixer
Version 11.1
Wed Jul 11 14:41:22 MST 2012 (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012 (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012 (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012 (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012 (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012 (x) lcore -up
Wed Jul 11 14:43:06 MST 2012 (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012 (x) mixer
[Wien] Questions regarding xspec and optic
Ok, it looks like -so always runs as complex with runsp_lapw, but it
could affect a complex runsp_lapw calculation without -so.
On 2/11/2013 3:39 PM, Zhu, Jianxin wrote:
Gavin,
I'm quite sure I ran both versions with runsp_lapw with a case.in1c
file.
Your simple grep does not necessarily indicate version 11.1 does not
automatically run complex.
Do you want me send you a case with *.in1c so that you can test on
your machine?
It is surprising that runsp_lapw now becomes so messy in version 12.1
Thanks,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users
wien at zeus.theochem.tuwien.ac.at mailto:wien at
zeus.theochem.tuwien.ac.at
Date: Mon, 11 Feb 2013 15:23:08 -0700
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
mailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your
runs with runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following
differences? Notice that there is no set complex in 11.1, so
that it is always normal unless you manually change it in the
script file.
Wien2k 11.1
username at computername:~/WIEN2k11.1$ grep complex runsp_lapw
unset complex#set - complex calculation
Wien2k 12.1
username at computername:~/WIEN2k12.1$ grep complex runsp_lapw
set complex
set complex2
#unset complex#set - complex calculation
set complex2 = c
#--- complex
set complex = c
set complex2 = c
testinput$file.in1$complex error_input
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
testinput$file.in2$complex2 error_input
testinput$file.indm$complex2 error_input
testinput$file.in1${complex}s lcore
testinput$file.in2${complex2}s error_input
testinput$file.in2$complex2 error_input
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
Hi Gavin,
In your step 4, you are using runsp_lapw for a complex calculation.
If you look at the script
runsp_lapw in 11.1, you should find that it always runs as a
normal calculation unless you manually change it so that it
runs as a complex calculation. An improvement was made in
12.1, so that the script automatically runs as a complex
calculation when it detects the case.in1c file.
I recall I did a quick test with both version 11.1 and version
12.1 when the latter was available. Here is the log
Version 12. 1
Wed Jul 11 14:37:36 MST 2012 (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012 (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012 (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012 (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012 (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012 (x) lcore -up
Wed Jul 11 14:39:09 MST 2012 (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012 (x) mixer
Version 11.1
Wed Jul 11 14:41:22 MST 2012 (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012 (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012 (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012 (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012 (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012 (x) lcore -up
Wed Jul 11 14:43:06 MST 2012 (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012 (x) mixer
From the log, it seems to me runsp_lapw in the version 11.1 was
doing the same as that in the version 12.1. [On the other hand,
with so option, if we run_lapw, lapw2 will run complex
automatically.]
I appreciate if you can clarify this issue.
Thanks,
Jianxin
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[Wien] Goofy output in dayfile
Hi everyone I have recently compiled Wien2k 12.1 with ifort 13 with on ubuntu 12.04 with two Xeon six-core processors without error. However, I was running session and while it looks like it is running, it gives me a weird output in my dayfile. (Why is it spitting out _nb in dscgst.F 640 128 ?) Am i specifying a wrong memory amount? my NMATMAX is only 2 and NUME is 2000 while my RAM is 48 Gb. my OPTIONS file is at the bottom as well sample from dayfile: cycle 15(Mon Feb 11 17:42:22 EST 2013) (26/85 to go) lapw0 (17:42:22) 15.3u 0.1s 0:15.54 99.7% 0+0k 0+7864io 0pf+0w lapw1 -up (17:42:37) _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 242.6u 1.6s 4:04.90 99.7% 0+0k 0+113992io 0pf+0w lapw1 -dn (17:46:42) _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 243.1u 1.7s 4:05.54 99.7% 0+0k 0+114040io 0pf+0w lapw2 -up (17:50:48) 12.5u 0.3s 0:12.87 99.5% 0+0k 0+4704io 0pf+0w lapw2 -dn (17:51:01) 12.8u 0.3s 0:13.26 99.4% 0+0k 0+4712io 0pf+0w lcore -up (17:51:14) 0.0u 0.0s 0:00.04 100.0% 0+0k 0+952io 0pf+0w lcore -dn (17:51:14) 0.0u 0.0s 0:00.04 100.0% 0+0k 0+952io 0pf+0w mixer (17:51:14) 0.4u 0.1s 0:00.56 91.0% 0+0k 0+15952io 0pf+0w :ENERGY convergence: 0 0.0001 .02121565 :CHARGE convergence: 0 -0.001 .7105714 from OPTIONS file: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2013.0.079/mkl/lib/intel64 -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread current:RP_LIBS: -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -L/home/computation/Programs/fftw3_intel/lib -lfftw3_mpi -lfftw3 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Thank You much Joshua Davis -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/264d1247/attachment.htm
[Wien] Questions regarding xspec and optic
Gavin,
but it could affect a complex runsp_lapw calculation without -so.
Can you give me an example case that runsp_lapw for complex case without ?so
is breaking down in version 11.1 and what's the indicator for this breakdown?
I believe it is very important to have this point straightened out.
Thanks,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Mon, 11 Feb 2013 16:10:55 -0700
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
Ok, it looks like -so always runs as complex with runsp_lapw, but it could
affect a complex runsp_lapw calculation without -so.
On 2/11/2013 3:39 PM, Zhu, Jianxin wrote:
Gavin,
I'm quite sure I ran both versions with runsp_lapw with a case.in1c file.
Your simple grep does not necessarily indicate version 11.1 does not
automatically run complex.
Do you want me send you a case with *.in1c so that you can test on your machine?
It is surprising that runsp_lapw now becomes so messy in version 12.1
Thanks,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Mon, 11 Feb 2013 15:23:08 -0700
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your runs with
runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following differences?
Notice that there is no set complex in 11.1, so that it is always normal
unless you manually change it in the script file.
Wien2k 11.1
username at computername:~/WIEN2k11.1$mailto:username at
computername:%7E/WIEN2k11.1$ grep complex runsp_lapw
unset complex#set - complex calculation
Wien2k 12.1
username at computername:~/WIEN2k12.1$mailto:username at
computername:%7E/WIEN2k12.1$ grep complex runsp_lapw
set complex
set complex2
#unset complex#set - complex calculation
set complex2 = c
#--- complex
set complex = c
set complex2 = c
testinput$file.in1$complex error_input
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
testinput$file.in2$complex2 error_input
testinput$file.indm$complex2 error_input
testinput$file.in1${complex}s lcore
testinput$file.in2${complex2}s error_input
testinput$file.in2$complex2 error_input
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
Hi Gavin,
In your step 4, you are using runsp_lapw for a complex calculation. If you
look at the script runsp_lapw in 11.1, you should find that it always runs
as a normal calculation unless you manually change it so that it runs as
a complex calculation. An improvement was made in 12.1, so that the script
automatically runs as a complex calculation when it detects the case.in1c
file.
I recall I did a quick test with both version 11.1 and version 12.1 when the
latter was available. Here is the log
Version 12. 1
Wed Jul 11 14:37:36 MST 2012 (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012 (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012 (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012 (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012 (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012 (x) lcore -up
Wed Jul 11 14:39:09 MST 2012 (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012 (x) mixer
Version 11.1
Wed Jul 11 14:41:22 MST 2012 (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012 (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012 (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012 (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012 (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012 (x) lcore -up
Wed Jul 11 14:43:06 MST 2012 (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012 (x) mixer
