Re: [Wien] Anti-ferromagnetism in FeO
If a struct file fails during initialization (init_lapw), it is very likely that it will fail and not work during the scf. Your failed error during the scf seems to be proof of that as during init_lapw your struct file seems to fail right away during the nn step with errors "Mult not equal. PLEASE CHECK outputnn-file": username@computername:~/wiendata/FeO_V$ ls -l FeO_V.struct -rw-r--r-- 1 username username 6781 Jun 23 14:14 FeO_V.struct username@computername:~/wiendata/FeO_V$ init_lapw -s nn next is nn next is nn > nn (20:25:10) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 DSTMAX: 20.000 iix,iiy,iiz 4 4 4 31.6151201 31.6151201 31.6151201 ATOM 1 Fe ATOM 8 O RMT( 1)=2.06000 AND RMT( 8)=1.77000 SUMS TO 3.83000 LT. NN-DIST= 3.95189 ATOM 2 Fe ATOM 5 O RMT( 2)=2.06000 AND RMT( 5)=1.77000 SUMS TO 3.83000 LT. NN-DIST= 3.95189 ATOM 3 Fe ATOM 5 O RMT( 3)=2.06000 AND RMT( 5)=1.77000 SUMS TO 3.83000 LT. NN-DIST= 3.95189 ATOM 4 Fe ATOM 5 O RMT( 4)=2.06000 AND RMT( 5)=1.77000 SUMS TO 3.83000 LT. NN-DIST= 3.95189 ATOM 5 O ATOM 2 Fe RMT( 5)=1.77000 AND RMT( 2)=2.06000 SUMS TO 3.83000 LT. NN-DIST= 3.95189 ATOM 6 O ATOM 3 Fe RMT( 6)=1.77000 AND RMT( 3)=2.06000 SUMS TO 3.83000 LT. NN-DIST= 3.95189 ATOM 7 O ATOM 2 Fe RMT( 7)=1.77000 AND RMT( 2)=2.06000 SUMS TO 3.83000 LT. NN-DIST= 3.95189 ATOM 8 O ATOM 2 Fe RMT( 8)=1.77000 AND RMT( 2)=2.06000 SUMS TO 3.83000 LT. NN-DIST= 3.95189 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN created a new FeO_V.struct_nn file STOP NN created a new CASE.STRUCT_NN FILE 0.0u 0.0s 0:01.72 1.1% 0+0k 0+72io 0pf+0w -> check in FeO_V.outputnn for overlapping spheres, coordination and nearest neighbor distances nn has created a new struct file with different multiplicities On 6/23/2020 8:27 AM, shamik chakrabarti wrote: Dear Wien2k users, I want to simulate antiferromagnetism in FeO. For that I have created a struct file (attached in the mail) in which the nearest neighbour Fe are presented as inequivalent atoms. I have edited the case.inst file and flip the spin of nearest neighbour Fe atoms. I have also added U = 5eV for all the Fe (4 in numbers) atoms. During volume optimization I got the following error cycle 1 (Tue Jun 23 19:44:11 IST 2020) (40/99 to go) > lapw0 (19:44:11) 12.4u 0.1s 0:06.79 185.7% 0+0k 0+6072io 0pf+0w > lapw1 -up -orb (19:44:18) 42.8u 20.6s 0:24.38 260.2% 0+0k 0+41480io 0pf+0w > lapw1 -dn -orb (19:44:42) 44.7u 19.3s 0:19.66 326.1% 0+0k 0+41440io 0pf+0w > lapw2 -up -orb (19:45:02) 0.0u 0.0s 0:00.02 300.0% 0+0k 0+8io 0pf+0w error: command /usr/local/Wien2k/lapw2 uplapw2.def failed > stop error The case.output2up & case.scf2up are empty. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Anti-ferromagnetism in FeO
Dear Wien2k users, I want to simulate antiferromagnetism in FeO. For that I have created a struct file (attached in the mail) in which the nearest neighbour Fe are presented as inequivalent atoms. I have edited the case.inst file and flip the spin of nearest neighbour Fe atoms. I have also added U = 5eV for all the Fe (4 in numbers) atoms. During volume optimization I got the following error cycle 1 (Tue Jun 23 19:44:11 IST 2020) (40/99 to go) > lapw0 (19:44:11) 12.4u 0.1s 0:06.79 185.7% 0+0k 0+6072io 0pf+0w > lapw1 -up -orb (19:44:18) 42.8u 20.6s 0:24.38 260.2% 0+0k 0+41480io 0pf+0w > lapw1 -dn -orb (19:44:42) 44.7u 19.3s 0:19.66 326.1% 0+0k 0+41440io 0pf+0w > lapw2 -up -orb (19:45:02) 0.0u 0.0s 0:00.02 300.0% 0+0k 0+8io 0pf+0w error: command /usr/local/Wien2k/lapw2 uplapw2.def failed > stop error The case.output2up & case.scf2up are empty. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India FeO_V.struct Description: Binary data ___ 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] Irrep output file
Hi Prof. Blaha, I have installed the latest version 19.2 and recalculated irrep (non-scf) but I am still getting the same as before. Maybe I am doing something wrong in setting up the calculation. Here are the steps I followed: 1. initialized lapw 2. initialized spin-orbit: initso 3. edited case.inso by setting ipr=1 and kpot=1 as mentioned inthe README file in the irrep directory (I also did with default setting but got the same). 4. Chose a k-path for band calculation. then I did a non-scf calculation just like you did. So could you please let me know if I am doing something wrong. Thanks, Fhokrul From: Wien on behalf of Peter Blaha Sent: Monday, June 22, 2020 8:44 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Irrep output file I don't know where the problem is. I used your struct file, initialized and did a non-scf x lapw0 x lapw1 -band x lapwso x irrep -so There are no problems in outputirso. All irreps could be found, but please note, this is NOT scf ! knum = 1kname= Z k = 0.00 0.00 0.50 The point group is Ci bnd ndg eigval E I 1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+ 3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2- 5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+ 7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2- 9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2- 97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+ 99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2- 101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2- 103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+ 105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+ 107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2- 109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+ 111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2- 113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+ 115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2- 117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2- 119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+ 121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+ 123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2- 125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+ 127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2- Maybe update to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: > Dear users, > > I am trying to extract irreducible representation of eigenvalues. I have > obtained the case.outputirso and case.irrepso files. But I am not sure > if I understood these files correctly. The Ci point group has two > irreducible representations as listed in the file but many of the > eigenstates are labelled by "??". Am I doing anything wrong? The bands > 105 -108 are four-fold degenerate with irrep of the double group G2+, > G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what > are the complex numbers under operators E and I? > > > Case. outputirso: > > The point group is Ci > 2 symmetry operations in 2 classes > Table 6 on page 32 in Koster et al [7] > Table 11.4 on page 138 in Altmann et al [8] > > E I > G1+ A1g1 1 > G1-A1u1-1 > > G2+ A1/2g 1 1 > G2- A1/2u 1-1 > > > class, symmetry ops, exp(-i*k*taui) > E2 (+1.00 0.00i) > I1 (+1.00 0.00i) > > bnd ndg eigval E I >1 2 -4.675588 1.99+0.00i -1.99-0.00i ?? >3 2 -4.675572 1.99-0.00i 1.99-0.00i ?? >5 2 -4.674606 1.98-0.00i -1.98+0.00i ?? > ... > ... > 97 4 -4.261267 3.97+0.00i -0.00-0.00i ?? > 101 4 -4.261167 3.99-0.00i 0.01+0.00i ?? > 105 4 -4.260795 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2- > 109 4 -4.259344 3.99-0.00i 0.00+0.00i ?? > 113 4 -4.258747 4.00+0.00i 0.00-0.00i =G2+ + G2+ + G2- + G2- > 117 4 -4.258715 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2- > 121 4 -2.13 3.90-0.00i -0.01-0.00i ?? > 125 4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2- > 129 4 -2.332321 3.93+0.00i -0.02+0.00i ?? > > The corresponding bands in the case.irrepso file: > > 104 4 -4.2611650 00 00 00 0 > 105 4 -4.2607952 12 1 -2 1 -2 1 > 106 4 -4.2607952 12 1 -2 1 -2 1 > 107 4 -4.2607912 12 1 -2 1 -2 1 > 108 4 -4.2607912 12 1 -2 1 -2 1 > 109 4 -4.2593440 00 00 00 0 > 110 4 -4.2593440 00 00 00 0 > > > What are the numbers in column 4-7? > > Thanks, > Fhokrul > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: >
Re: [Wien] Query regarding structure optimization
Dear Prof. Gavin,
Thank you for your reply. But my question is whether it
is wrong to do optimization by following the procedure below (as I have
already done a calculation with the following line);
runsp_lapw -orb -ec 0.0001
min -I -j "runsp_lapw -orb -I -fc 1.0 -i 40 "
with regards,
On Tue, 23 Jun 2020 at 10:37, Gavin Abo wrote:
> The WIEN2k 19.1 usersguide [1] on page 67 under section 5.1.4 has:
>
> -dm ->calculate the density matrix (when -so is set, but -orb is
> not)
>
> That seems to indicate that the -dm needs -so to work (e.g., runsp_lapw
> -dm -so). If you use "runsp_lapw -dm -orb", the program will probably
> ignore the -dm switch and run fine. However, if you care about proper
> usage it would seem to be "runsp -orb" without the -dm based on that
> description in the usersguide.
>
> On 21 June 2020, it looks like it was advised in the post [2] to use -min
> [3,4]. Based on that, you might want to reconsider your use of the
> min_lapw optimize.job line (min -I -j "run_lapw -I -fc 1.0 -i 40 ") in your
> email below.
>
> It looks like it would be fine to use for -orb [5,6] and spin
> polarization, in optimize.job for simultaneous optimization of lattice
> parameters and atomic positions [7], the following line:
>
> runsp_lapw -orb -ec 0.0001 -cc 0.01 -fc 1 -min
>
> However, if you encounter convergence problems, you might have to take the
> advice [8,9] to try a crude convergence followed by a more refined
> convergence such as:
>
> runsp_lapw -orb -ec 0.1 -cc 0.01 -fc 4
> save_lapw -d ${i}PreMin
> runsp_lapw -orb -ec 0.0001 -cc 0.001 -fc 1 -min
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20232.html
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18055.html
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18844.html
> [6]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19278.html
> [7]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18071.html
> [8]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17228.html
> [9]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18069.html
>
> On 6/22/2020 7:40 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
> Whether this is the correct approach for
> editing optimize.job to run simultaneous force optimization with *-dm
> -orb and spin polarization* *on*;
>
> runsp_lapw -dm -orb -ec 0.0001
>
> min -I -j "run_lapw -I -fc 1.0 -i 40 "
>
> #run_lapw -ec 0.0001 # -p -it -cc 0.01 -fc 1 -min
>
> Looking forward to your response in this regard.
>
> with regards,
>
> On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti
> wrote:
>
>> Should I edit the optimize.job file by the following way;
>>
>> runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -fc 1 -min
>>
>> to run simultaneous optimization of force with -dm -orb switch on
>>
>> On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti <
>> shamik15041...@gmail.com> wrote:
>>
>>> Thank you Sir. Your advice will be helpful.
>>>
>>> With regards ,
>>>
>>> On Sun, Jun 21, 2020, 12:50 Peter Blaha
>>> wrote:
>>>
YES ! Force optimization is MUCH more important than anything else.
Lattice parameters are usually well known from experiment (and more
accurate than DFT), but atomic positions are often NOT well known
experimentally.
Exception: Some structures like NaCl have "fixed positions by
symmetry".
So you have to find out yourself, if you have forces.
How to do: Simply edit optimize.job and activate the -min switch in
the run_lapw line.
ad 2): If your minimum is close enough to one of your relaxed
structures: no
However, whenever you change a,b or c, do a force optimization.
On 6/21/20 9:01 AM, shamik chakrabarti wrote:
> Dear Wien2k users,
>
> I have two queries;
>
> (1) Should we have to do force minimization *simultaneously* for each
> step (a) V optimization, (b) c/a optimization, (c) b/a optimization
for
> a orthorhombic crystal?
>
> (2) After a, b, c optimization should we have to do force
minimization
> again? (I think yes!)
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> 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
>
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