[Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m
Gavin Abo
gsabo at crimson.ua.edu
Thu Nov 8 12:03:54 CET 2018
A couple comments:
1) To remove the "emacs: Command not found", you could install emacs.
For example, something like "sudo apt-get install emacs25" on Ubuntu [
https://askubuntu.com/questions/851633/emacs-25-on-ubuntu-16-10 ]. Or
in .bashrc, you could change
export EDITOR="emacs"
to another text editor like vi (or gedit, nano, etc.)[
https://en.wikipedia.org/wiki/Category:Linux_text_editors ]
export EDITOR="vi"
2) WIEN2k 18.2 should have:
username at computername:~$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_18.2 (Release 17/7/2018)
username at computername:~$ grep "The program symmetso" $WIENROOT/initso_lapw
The program symmetso detects the proper symmetry and creates new struct and
The misspelled "dedects" indicates that you are likely using an older
WIEN2k version. Older versions had some issues with or improvements
made for spin orbit (SO) calculations. Full details can be found on the
WIEN2k updates page [
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]. For example:
VERSION_18.1: 1.6.2018
...
SRC_symmetso: extensive fixes for writing correct files with modified
symmetry. Corrects also r2v, vresp files (if present); tol=1.e-4
On 11/8/2018 2:45 AM, Anup Shakya wrote:
> Dear Prof. Blaha,
>
> I have used the following structure file for non-magnetic calculations
> with U and J. The U and J was used for the Sm atom and the
> calculations were fine. I performed the calculations using
> runsp_c_lapw -orb -p.
>
> Title
> P LATTICE,NONEQUIV.ATOMS: 2 221 Pm-3m
> MODE OF CALC=RELA unit=ang
> 7.812131 7.812131 7.812131 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Sm1 NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 62.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.20700000 Y=0.50000000 Z=0.50000000
> MULT= 6 ISPLIT=-2
> -2: X=0.79300000 Y=0.50000000 Z=0.50000000
> -2: X=0.50000000 Y=0.20700000 Z=0.50000000
> -2: X=0.50000000 Y=0.79300000 Z=0.50000000
> -2: X=0.50000000 Y=0.50000000 Z=0.20700000
> -2: X=0.50000000 Y=0.50000000 Z=0.79300000
> B 1 NPT= 781 R0=0.00010000 RMT= 1.61 Z: 5.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> 48 NUMBER OF SYMMETRY OPERATIONS
>
> After this I performed GGA+SOC+U calculations. The direction of
> magnetization is chosen along 001. (Even if I change the direction of
> magnetization to 010 or 100 the structure files looks the same as below).
>
> Title s-o calc. M|| 0.00 0.00 1.00
> P 3 221
> RELA
> 7.812131 7.812131 7.812131 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Sm1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 62.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.20700000 Y=0.50000000 Z=0.50000000
> MULT= 4 ISPLIT= 8
> -2: X=0.79300000 Y=0.50000000 Z=0.50000000
> -2: X=0.50000000 Y=0.20700000 Z=0.50000000
> -2: X=0.50000000 Y=0.79300000 Z=0.50000000
> B 1 NPT= 781 R0=.000100000 RMT= 1.61000 Z: 5.00000
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> ATOM -3: X=0.50000000 Y=0.50000000 Z=0.20700000
> MULT= 2 ISPLIT=-2
> -3: X=0.50000000 Y=0.50000000 Z=0.79300000
> B 1 NPT= 781 R0=.000100000 RMT= 1.61000 Z: 5.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 16 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> The command that I used is
> initso_lapw
> Magnetization direction 0 0 1, Emax default 5 Ryd
> -->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
> p-Energy parameters for Sm1 atom is :
> 1 -1.58 0.002 CONT 1
> 1 0.30 0.000 CONT 1
> No RLO chosen for B atom
> In spinpolarized case SO may reduce symmetry.
> The program symmetso dedects the proper symmetry and creates new
> struct and input files. (Note, equivalent atoms could become
> inequivalent in some cases).
> Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
> 90.0000000000000 90.0000000000000 1.57079632679490 T
> 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
> 6.123233995736766E-017 1.00000000000000 0.000000000000000E+000
> 6.123233995736766E-017 6.123233995736766E-017 1.00000000000000
> 0.1u 0.0s 0:00.27 74.0% 0+0k 2232+4776io 6pf+0w
> emacs: Command not found.
> A new structure for SO calculations has been created (_so).
> If you commit it will create new smb6UJ7eV.struct, in1(c), in2c, inc,
> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
> calculations)
> NOTE: Files for -orb (smb6UJ7eV.indm(c),inorb,dmatup/dn) must be
> adapted manually
> Do you want to use the new structure for SO calculations ? (y/N)y
> We run KGEN to generate a new kmesh for the SO calculation:
> Number of Kpoint in smb6UJ7eV.klist is : 1000
> Spinorbit is now ready to run.
> Then I used the following command:
> runsp_c_lapw -so -orb -p.
>
> If you need any more information, then please let me know. Looking
> forward to hearing from you.
>
> Sincerely,
> Anup Pradhan Sakhya (Ph.D.)
> Visiting Post-Doctoral Fellow
> DCMP&MS, TIFR, Mumbai
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