Re: [Wien] space group help
Please import the cif file in VESTA and see how many atoms you have in 1 primitive cell. You will get the answer.. There are three inequivalent atoms in your lattice, by the way... From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Mamta Chauhan Sent: Monday, November 11, 2013 12:56 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] space group help Respected Dr. Ghosh In my structure file I gave following parameters: Title: TaN Space group: 189_ P-62m Lattice parameters: a=5.196, b=5.196, c=2.911 Angles: 90,90,120 Inequivalent Atoms:2 Atom 1: Ta , Z=73, RMT=1.95 Pos1: x= 0.0, y=0.0, z =0.0 Pos2: x=.33, y=.67, z=0.5 Atom 2: N, Z=7, RMT=1.73 Pos1: x=.3982, y=0.0, z-0.0 and save the structure. But after saving the structure, the position of atoms changed to Atom 1: Ta Pos1: x=0.0, y=0.0, z=0.0 Atom2: N Pos1: x=0.3982, y=0.0, z=0.0 Pos2: x=0.6072, y=0.6092, z=0.0 Pos3: x=0.0, y=0.3982, z=0.0 Please suggest me what is wrong with my structure file. How many atoms should I take. With thanks and regards, mamta _ No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4158 / Virus Database: 3629/6818 - Release Date: 11/07/13 ___ 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] space group help
Respected Dr. Gosh Many thanks for your kind reply. I will now check it according to your suggestions. With thanks and kind regards, mamta On Mon, Nov 11, 2013 at 2:20 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.inwrote: Please import the cif file in VESTA and see how many atoms you have in 1 primitive cell. You will get the answer…… There are three inequivalent atoms in your lattice, by the way….. *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto: wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Mamta Chauhan *Sent:* Monday, November 11, 2013 12:56 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] space group help Respected Dr. Ghosh In my structure file I gave following parameters: Title: TaN Space group: 189_ P-62m Lattice parameters: a=5.196, b=5.196, c=2.911 Angles: 90,90,120 Inequivalent Atoms:2 Atom 1: Ta , Z=73, RMT=1.95 Pos1: x= 0.0, y=0.0, z =0.0 Pos2: x=.33, y=.67, z=0.5 Atom 2: N, Z=7, RMT=1.73 Pos1: x=.3982, y=0.0, z-0.0 and save the structure. But after saving the structure, the position of atoms changed to Atom 1: Ta Pos1: x=0.0, y=0.0, z=0.0 Atom2: N Pos1: x=0.3982, y=0.0, z=0.0 Pos2: x=0.6072, y=0.6092, z=0.0 Pos3: x=0.0, y=0.3982, z=0.0 Please suggest me what is wrong with my structure file. How many atoms should I take. With thanks and regards, mamta -- No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4158 / Virus Database: 3629/6818 - Release Date: 11/07/13 ___ 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] ‘lapw2 -so’ hangs
Dear Peter,
I have tried to narrow things down a bit. The subroutine
‘fermi_tetra’ gets stuck in the loop labeled ‘14’. Here is a
code snippet:
498 4 K=K+1
499if(iloop0.ne.0) KPP(ILOOP0)=K
500 !para begin
501 ! testing
502 ! write(*,*)'reading k=',K,itap,ispin,iloop,iloop0
503 !para end
504IF(K.GT.2*NKPT) GOTO 900
505READ(ITAP,5001,END=999) SS,T,ZZ,KNAME,N,NEHELP(K,ispin),WEI
506nmat=MAX(n,nmat)
507
508 !para begin
509NE(K+k1)=NEHELP(K,ispin)
510 !para end
511if(nehelp(k,ispin).gt.nume) GOTO 920
512if(nemax.lt.nehelp(k,ispin)) nemax=nehelp(k,ispin)
513IF(N.GT.MAXWAV) MAXWAV=N
514IF(N.LT.MINWAV) MINWAV=N
515 14 READ(ITAP,*) NUM,E1
516Eb(num,K,ispin)=E1
517if(itap.eq.30.and.(e1.gt.ebmax(num))) ebmax(num)=e1
518if(itap.eq.30.and.e1.lt.ebmin(num)) ebmin(num)=e1
519 ! READ(ITAP) (A(I),I=1,N)
520IF(NUM.EQ.NEHELP(K,ispin)) GOTO 4
521GOTO 14
I put a debug statement
write(0,*) 'Hello ', k,ispin, nehelp(k,ispin), nume
before l. 511. The last few lines of output look either like this:
Hello 2434 2 54 60
Hello 2435 2 54 60
Hello 2436 2 56 60
Hello 2437 2 0 60
Hello 2438 2 0 60
Hello 2439 2 1198992928 60
FERMI - Error
where an error is raised on l. 511, or like this:
Hello 2434 2 54 60
Hello 2435 2 54 60
Hello 2436 2 56 60
Hello 2437 2 0 60
Hello 2438 2 0 60
Hello 2439 2 -820289632 60
where the program goes into the infinite loop instead.
What happens is that the NEHELP array is too small, so the READ on
l. 505 fails and NEHELP(K,ispin) ends up containing uninitialized
data. So I guess the problem stems from the ‘energysodn’ which is too
small, and I need to go look at what is going wrong in lapwso.
But I thought I should share this anyway. In particular, I do not
understand what is going on with the SIGSEGVs the program gets. They
would be caused by NEHELP being too small, but why doesn't the program
die? The Wien2k signal handling is not invoked (since this is not
parallel); I do see a call
rt_sigaction(SIGSEGV, {0x4d2480, [],
SA_RESTORER|SA_RESTART|SA_NODEFER|SA_SIGINFO, 0x2b472c1f5ca0}, NULL, 8) = 0
in the trace, but ifort seems to do this even for the simplest test
program, and that does not prevent it from dying on a SIGSEGV.
Secondly, I thought the READ on l. 515 would raise an error on EOF;
instead it seems to “busy wait” (it never returns but keeps the CPU
usage at 100%).
What is more, I found that the problem interacts in a subtle way with
ifort's (V. 11.1) ‘-ipo’ and ‘-g’ switches. Originally, I had ‘-ipo’
set, resulting in the infinite loop. For debugging, I took that out
and added ‘-g’ instead, which resulted in the behavior described
above.
Turning ‘-ipo’ back on, the debug output looks like this:
Hello 2434 2 54 60
Hello 2435 2 54 60
Hello 2436 2 56 60
Hello 2437 2 56 60
and the infinite loop always happens.
When I use neither switch, the result is what I would normally expect:
the program dies from the segfault.
Summarizing, this is what I see:
-g -ipo : silent fail
-ipo : silent fail
-g : “FERMI - Error” / silent fail
: “normal“ segfault
Sorry for the overlong e-mail.
Elias
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[Wien] Electron distribution
Dear All, I am recently calculating a mixed-valent system. I am wondering if we can actually calculate the electron distribution of such a system? What output files and parameters should I take into consideration? Thanks! Cheers, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu ___ 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] Born effective charge in GaN
Hello Shahrbano, I was able to compute the Effective charge of GaN using the structure files provided by Dr. Rubel. This is how it looks, Z=(1.76267778062-1.7075251678616241)/0.02 Z=2.7576306379187954 My computed effective charge seems to almost the same as computed by Dr. Rubel. I think you are using older versions of either BerryPI or Wien2Wannier or both. Please use the latest version of BerryPI (v1.0) https://github.com/spichardo/BerryPI and Wien2Wannier (v0.97) http://www.wien2k.at/reg_user/unsupported/wien2wannier/. The older version of BerryPI (v0.1) had some problem in wrapping of phases which has been fixed in version 1.0. Also, the older versions of Wien2wannier was having an issue in identifying the complex calculation (see the post http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/msg09119.html) Regards Sheikh On Mon, Nov 4, 2013 at 5:13 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Shahrbano, I was able to obtain the effective charge of Z(Ga) = 2.76 Here is the approach: 1) Take the structure files enclosed (I assume they are not different from yours). 2) create directories 'lambda1' and 'lambda2'. In both cases I displace the Ga atom by +0.01 and -0.01 along z-axis. There is nothing specific about the choice of displacements. In fact 0.005 should work too. I encourage you to test the convergence and plot Z as a function of displacement. I do not recommend to go for displacements larger than 0.01 3) initialize both using 'init_lapw -b -vxc 13 -ecut -6 -numk 230' 4) rum wien2k 'run_lapw' 5) run berrypi 'berrypi -p$(pwd) -k6:6:4'. You should obtain the output as shown below. 6) Z = (1.7626777806241982 - 1.7075447765644145)/(0.01+0.01) = 2.76 (see Eq. 14 in http://www.tbrri.com/~orubel/publications/2013/Ahmed_CPC_ 184_2013.pdf) The result really close to Vanderbilt. Good sign :) In order to address the spontaneous polarization, we need two cases: (a) the initial reference structure and (b) your relaxed structure. The spontaneous polarization is the difference between them. Please, look in the literature what is used as a reference structure. The choice of structure (a) for GaN is not obvious to me. Once you determine that, I can help you to move on. Thank you Oleg +++ ---PHASES/2*PI IN [0 to 2]RANGE--- IONIC PHASE/(2*PI): [6.010209219198259e-08, 1.999400510458, 0.8898641300788697] ELECTRONIC PHASE/(2*PI): [2.35665164408, -3.5664951224354753e-05, 0.87281365054532878] TOTAL PHASE/(2*PI): [3.572526650019725e-05, 1.642750998212, 1.7626777806241982] ---POLARIZATION IN C/m^2 FOR [0 to 2] PHASE/2PI RANGE--- IONIC POLARIZATION:[6.734131068339737e-08, 2.2408973201721545, 1.6229398446248238] ELECTRONIC POLARIZATION:[2.2409373483287527, -3.9960748009166113e-05, 1.5918430719045986] TOTAL POLARIZATION:[4.0028328181192241e-05, 2.2408573594241452, 3.2147829165294222] ---PHASES/2*PI IN [-1 to +1]RANGE--- IONIC PHASE/(2*PI):[6.010209219198259e-08, -5.994895424521474e-08, 0.8898641300788697] ELECTRONIC PHASE/(2*PI):[3.5665164408005268e-05, -3.5664951224312347e-05, 0.87281365054532878] TOTAL PHASE/(2*PI):[3.572526650019725e-05, -3.5724900178779606e-05, -0.23732221937580178] ---POLARIZATION IN C/m^2 FOR [-1 to +1] PHASE/2PI RANGE--- IONIC POLARIZATION:[6.734131068339736e-08, -6.716972747098987e-08, 1.6229398446248238] ELECTRONIC POLARIZATION:[3.9960986870508846e-05, -3.9960748009118604e-05, 1.5918430719045986] TOTAL POLARIZATION:[4.0028328181192241e-05, -4.0027917736838375e-05, -0.432829768973433] + ---PHASES/2*PI IN [0 to 2]RANGE--- IONIC PHASE/(2*PI): [6.010209219198259e-08, 1.999400510458, 0.6298641300758288] ELECTRONIC PHASE/(2*PI): [-2.9599378548340341e-05, 2.295996358957, 1.0776806464885857] TOTAL PHASE/(2*PI): [1.704607235438, 2.9539686940971421e-05, 1.7075447765644145] ---POLARIZATION IN C/m^2 FOR [0 to 2] PHASE/2PI RANGE--- IONIC POLARIZATION:[6.734131068339737e-08, 2.2408973201721545, 1.1487501955039068] ELECTRONIC POLARIZATION:[-3.3164585027959612e-05, 2.2409305522152549, 1.9654807985263416] TOTAL POLARIZATION:[2.2408642900981648, 3.3097703644459985e-05, 3.1142309940302484] ---PHASES/2*PI IN [-1 to +1]RANGE--- IONIC PHASE/(2*PI):[6.010209219198259e-08, -5.994895424521474e-08, 0.6298641300758288] ELECTRONIC PHASE/(2*PI):[-2.9599378548406108e-05, 2.9599635895660725e-05, -0.92231935351141425] TOTAL PHASE/(2*PI):
