Gavin: This is what I'm getting:
Names of point group: -43m -43m Td Number and name of space group: 216 (F -4 3 m) -----> check in GaN_3dc.outputsgroup for proper symmetry, compare with your struct file and later with GaN_3dc.outputs sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. -----> continue with symmetry (old case.struct) or use/edit GaN_3dc.struct_sgroup ? (c/e) c next is symmery > symmetry (12:20:29) Note: The following floating-point exceptions are > signalling: IEEE_DENORMAL 0.002u 0.000s 0:00.00 0.0% 0+0k 0+48io 0pf+0w -----> check in GaN_3dc.outputs the symmetry operations, the point symmetries and compare with results from sgroup if you find errors (often from rounding errors of positions), apply x patchsymm -- Arthur H. Edwards edwards...@fastmail.fm On Mon, May 25, 2020, at 3:14 PM, Gavin Abo wrote: > Are you getting during the "x symmetry" step of init_lapw that it "does not > contain inversion"? > -----> continue with symmetry (old case.struct) or use/edit > GaN_3db.struct_sgroup ? (c/e) > c > next is symmetry > > symmetry (14:50:47) SPACE GROUP DOES NOT CONTAIN INVERSION > 0.0u 0.0s 0:00.03 0.0% 0+0k 160+48io 1pf+0w > The init_lapw script does a check using grep, is grep working ok and showing > after "x symmetry" that the output file "does not contain inversion"? > username@computername:~/wiendata/GaN_3db$ grep INVERSION *.outputs > PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION > The messages that you seem to be missing in the output on the screen in the > terminal appear to be related to the echo command. Are you running init_lapw > directly in the terminal, or are you perhaps running from within a job > script, or do you know if you perhaps you have something set on your system > that might be redirecting echo from the terminal to somewhere else like an > output file? You might check if the echo command is working for example with: > username@computername:~/wiendata/GaN_3db$ echo $WIENROOT > /home/username/WIEN2k > > On 5/25/2020 2:07 PM, Arthur H. Edwards wrote: >> Gavin: >> >> Thanks for your response. >> >> Fopr some reason, when I run this I don't get a message that there is no >> inversion. Here is the snippet. >> >> -----> continue with kgen or edit the GaN_3dc.inst file and rerun lstart >> (c/e) >> c >> -----> in GaN_3dc.in1_st select RKmax ( usually 5.0 - 9.0 ), LVNS and LOs >> -----> in GaN_3dc.in2_st select GMAX and Fermi-Energy method >> > inputfiles prepared (12:23:21) >> inputfiles prepared >> next is kgen >> > kgen (12:23:21) 24 symmetry operations without inversion >> inversion added (non-spinpolarized non-so calculation) >> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) >> >> I'm missing the line after inputfiles prepared, yet, in the kgen call, you >> see that no inversion is flagged. >> >> Art Edwards >> >> -- >> Arthur H. Edwards >> edwards...@fastmail.fm >> >> >> >> On Mon, May 25, 2020, at 5:56 AM, Gavin Abo wrote: >>> FYI, it looks like case.in1(c) and case.in2(c) is automatically created (in >>> WIEN2k 19.2) around the "inputfiles prepared" when "c" is answered for the >>> following question: >>> username@computername:~/wiendata/GaN_3db$ init_lapw >>> ... >>> -----> continue with kgen or edit the GaN_3db.inst file and rerun lstart >>> (c/e) >>> c >>> File is unavailable. >>> -----> in GaN_3db.in1_st select RKmax ( usually 5.0 - 9.0 ), LVNS and LOs >>> -----> in GaN_3db.in2_st select GMAX and Fermi-Energy method >>> > inputfiles prepared (05:41:45) >>> inputfiles prepared >>> inversion is NOT present >>> > inputfiles for lapw1c/2c prepared, no inversion present (05:41:45) >>> ... >>> init_lapw finished ok >>> username@computername:~/wiendata/GaN_3db$ ls -l *.in1* *.in2* >>> -rw-rw-r-- 1 username username 563 May 25 05:44 GaN_3db.in1c >>> -rw-rw-r-- 1 username username 563 May 25 05:44 GaN_3db.in1_st >>> -rw-rw-r-- 1 username username 297 May 25 05:41 GaN_3db.in2c >>> -rw-rw-r-- 1 username username 171 May 25 05:41 GaN_3db.in2_ls >>> -rw-rw-r-- 1 username username 297 May 25 05:41 GaN_3db.in2_st >>> -rw-rw-r-- 1 username username 126 May 25 05:40 GaN_3db.in2_sy >>> On 5/25/2020 12:37 AM, Peter Blaha wrote: >>>> When you use init_lapw in sequential mode, it asks many questions at each >>>> step. In one of the steps you were asked to copy the generated input files >>>> and you probably did not say yes at that point. >>>> >>>> In any case, I recommend to run >>>> >>>> x nn (or setrmt case); x sgroup; x symmetry >>>> to check the symmetry and correctness of your struct file. Once this has >>>> passed without errors, initialize in batch mode: >>>> >>>> init_lapw -h (for options) >>>> init -b -..... >>>> >>>> Check the output on the screen for problems. >>>> If necessary you can repeat this command with different options. >>>> >>>> Regards >>>> >>>> Am 25.05.2020 um 08:05 schrieb Arthur H. Edwards: >>>> >>>>> Prof Blaha: >>>>> >>>>> Thanks very much for such a quick response.l I was using the command >>>>> line. Specifically, Iused init_lapw starting with the .struct file I'm >>>>> attaching. I didn't modify any of the files that resulted from the >>>>> various sub processes. I woild be glad to send anything else you might >>>>> find useful. >>>>> >>>>> Art Edwards >>> _______________________________________________ >>> 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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