Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
I just did a crude calculation with only 1 k-point. initso (with all defaults only) and then run -i 1 -so No problem. Somewhere these eigenvalues at -7 and more Ry must come from. The scf1 (output1 files show as expected the lowest eigenvalues around -4 Ry originating from Cd-4p states. Your outputso files show for ALL k-points eigenvalues starting at -9 Ry ?? Mine don't do this, but as expected they split into -4.4 and -3.9 (3/2 - 1/2 splitting like in the free atom. --- I suggest you try again from scratch. On 04/24/2018 10:32 AM, Md. Fhokrul Islam wrote: Hi Prof Blaha, I tried by removing RLOs from As but I still get the same semicore error in the 1st scf cycle. I have done many calculations with GaAs before with RLOs for As but I didn't have any problem. I also tried with different Rmt, and even a different Cd3As2 structure, but I still get the same error. Is there any other parameter I should change? Thanks, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, April 23, 2018 8:57 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation Remove the RLOs from As. There are no semicore As-p states. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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: semicore band-ranges too large error' for spin-orbit calculation
Remove the RLOs from As. There are no semicore As-p states. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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: semicore band-ranges too large error' for spin-orbit calculation
Hi Gavin, The compilation was done with -O0 option. I guess the problem is something else. Thanks, Fhokrul From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gs...@crimson.ua.edu> Sent: Thursday, April 19, 2018 12:26 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are more stable as I mentioned before [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html ]. I would probably try the Update 2, Update 4, or try compiling with -O0 as Intel suggested on the webpage: https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 However, as Prof. Blaha and you have hinted at, the problem may be more likely coming from something else: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html Kind Regards, Gavin On 4/19/2018 2:45 AM, Md. Fhokrul Islam wrote: Hi Gavin, Thank you very much for detailed explanation. I am indeed using intel 2016.0.3.210. Could you please let me know which version is the least buggy version? I am not sure if the problem is with lapwso. All the output files from lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 files have only these lines: -- case.scf2up TEMP.-SMEARING WITH0.00500 Ry -S / Kb = -5.64060904 -(T*S)/2 = -0.00705076 Chem Pot = 0.25857200 Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -9.849452 -7.837911 1. It is bit confusing for me that I am encountering this problem only for this system. As I mentioned in my previous message, I have worked with different systems with spin-orbit coupling (some supercells containing more than 250 atoms) but I didn't have problem with this version of intel. 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
Sorry, I don't know which of the 2016/2017/2018 ifort/mkl versions are more stable as I mentioned before [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html ]. I would probably try the Update 2, Update 4, or try compiling with -O0 as Intel suggested on the webpage: https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 However, as Prof. Blaha and you have hinted at, the problem may be more likely coming from something else: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html Kind Regards, Gavin On 4/19/2018 2:45 AM, Md. Fhokrul Islam wrote: Hi Gavin, Thank you very much for detailed explanation. I am indeed using intel 2016.0.3.210. Could you please let me know which version is the least buggy version? I am not sure if the problem is with lapwso. All the output files from lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 files have only these lines: -- case.scf2up TEMP.-SMEARING WITH 0.00500 Ry -S / Kb = -5.64060904 -(T*S)/2 = -0.00705076 Chem Pot = 0.25857200 Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -9.849452 -7.837911 1. It is bit confusing for me that I am encountering this problem only for this system. As I mentioned in my previous message, I have worked with different systems with spin-orbit coupling (some supercells containingmore than 250 atoms) but I didn't have problem with this version of intel. 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
19.04.2018 12:45, Md. Fhokrul Islam wrote: I am not sure if the problem is with lapwso. All the output files from lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 files have only these lines: TEMP.-SMEARING WITH 0.00500 Ry -S / Kb = -5.64060904 -(T*S)/2 = -0.00705076 Chem Pot = 0.25857200 Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -9.849452 -7.837911 1. It is bit confusing for me that I am encountering this problem only for this system. I didn't see if you have sent the initial files: .struct, in0,in1,in2, inso, klist. The output files: error, dayfile... Better send them. Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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: semicore band-ranges too large error' for spin-orbit calculation
I am not sure if the problem is with lapwso. All the output files from lapw1 and lapwso (case.scf1, case.scfso) look ok to me. The scf files look "ok", but you need to check the output1* and outputso* files. lapw2 detects that the first eigenvalue on all the k-points has a large spread, i.e. they vary from -9 to -7 Ry. This is unphysical (such a deep semicore state MUST NOT vary in energy by more than a few mRy) for the different k-points and therefore lapw2 stops with an error messge, but the error must happened already before. Check if such a variation already occurs in output1 or only in outputso. Of course, these problems could also come from non-optimal sphere radii (with approximate linear dependency), bad energy parameters, a bad potential, But case.scf2 files have only these lines: -- case.scf2up TEMP.-SMEARING WITH 0.00500 Ry -S / Kb = -5.64060904 -(T*S)/2 = -0.00705076 Chem Pot = 0.25857200 Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -9.849452 -7.837911 1. It is bit confusing for me that I am encountering this problem only for this system. As I mentioned in my previous message, I have worked with different systems with spin-orbit coupling (some supercells containingmore than 250 atoms) but I didn't have problem with this version of intel. Thanks, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gs...@crimson.ua.edu> *Sent:* Thursday, April 19, 2018 2:55 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation Thanks, for the reply. I am using intel 2016. I did apply the patch get_nloat.patch in SRC_lapwso but I still have the same problem. Which 2016 ifort? I haven't used Update 3 (16.0.3.210) but that version seemed particularly bad in mailing list posts probably because of the unformatted file I/O bug [ https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 ]. Every so often it happens to me that I think I recompiled a change to the code, but I make as mistake and the change doesn't get compiled into the executable. Though, maybe this doesn't happen to you. When I get paranoid about that, I remove the existing executable and .o files using 'make clean'. In this case for example: username@computername:~/Desktop$ cd $WIENROOT username@computername:~/WIEN2k$ ls -l lapwso -rwxrwxr-x 1 username username 1533555 Apr 18 20:06 lapwso username@computername:~/WIEN2k$ rm lapwso username@computername:~/WIEN2k$ cd SRC_lapwso username@computername:~/WIEN2k/SRC_lapwso$ make clean rm -f *.o _tmp_.* *.P .real .complex .sequential .parallel *.mod username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f -rw-rw-r-- 1 username username 682 Apr 2 2014 get_nloat.f username@computername:~/WIEN2k/SRC_lapwso$ wget https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/get_nloat.patch ... username@computername:~/WIEN2k/SRC_lapwso$ patch -b get_nloat.f get_nloat.patch patching file get_nloat.f username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f -rw-rw-r-- 1 username username 1782 Apr 18 20:12 get_nloat.f <- Notice how the get_nloat.f file changes from 682 to1782 after the patch username@computername:~/WIEN2k/SRC_lapwso$ cd .. username@computername:~/WIEN2k$ ./siteconfig ... Selection: R ... *** * Compile/Recompile programs * *** A Compile all programs S Select program Q Quit Selection: S Which program to recompile? lapwso ... Compile time errors (if any) were: Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. Press RETURN to continue ... username@computername:~/WIEN2k$ ls -l lapwso -rwxrwxr-x 1 username username 1520752 Apr 18 20:16 lapwso <- Notice how the lapwso file size decreases from 1533555 to 1520752. However, file sizes for the executable generated by the compiler specifically for your system might be of different sizes. ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX:
Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
Thanks, for the reply. I am using intel 2016. I did apply the patch get_nloat.patch in SRC_lapwso but I still have the same problem. Which 2016 ifort? I haven't used Update 3 (16.0.3.210) but that version seemed particularly bad in mailing list posts probably because of the unformatted file I/O bug [ https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 ]. Every so often it happens to me that I think I recompiled a change to the code, but I make as mistake and the change doesn't get compiled into the executable. Though, maybe this doesn't happen to you. When I get paranoid about that, I remove the existing executable and .o files using 'make clean'. In this case for example: username@computername:~/Desktop$ cd $WIENROOT username@computername:~/WIEN2k$ ls -l lapwso -rwxrwxr-x 1 username username 1533555 Apr 18 20:06 lapwso username@computername:~/WIEN2k$ rm lapwso username@computername:~/WIEN2k$ cd SRC_lapwso username@computername:~/WIEN2k/SRC_lapwso$ make clean rm -f *.o _tmp_.* *.P .real .complex .sequential .parallel *.mod username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f -rw-rw-r-- 1 username username 682 Apr 2 2014 get_nloat.f username@computername:~/WIEN2k/SRC_lapwso$ wget https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/get_nloat.patch ... username@computername:~/WIEN2k/SRC_lapwso$ patch -b get_nloat.f get_nloat.patch patching file get_nloat.f username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f -rw-rw-r-- 1 username username 1782 Apr 18 20:12 get_nloat.f <- Notice how the get_nloat.f file changes from 682 to1782 after the patch username@computername:~/WIEN2k/SRC_lapwso$ cd .. username@computername:~/WIEN2k$ ./siteconfig ... Selection: R ... *** * Compile/Recompile programs * *** A Compile all programs S Select program Q Quit Selection: S Which program to recompile? lapwso ... Compile time errors (if any) were: Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. Press RETURN to continue ... username@computername:~/WIEN2k$ ls -l lapwso -rwxrwxr-x 1 username username 1520752 Apr 18 20:16 lapwso <- Notice how the lapwso file size decreases from 1533555 to 1520752. However, file sizes for the executable generated by the compiler specifically for your system might be of different sizes. ___ 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: semicore band-ranges too large error' for spin-orbit calculation
What version of ifort compiler are you using ? With new versions (from 2016 on ?) you need to apply the patch for lapwso discussed in the mailing list a couple of times. On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote: Dear Wien2k users, I am trying to run a bandstructure calculation of Cd3As2 semi-metal with spin-orbit coupling. It works fine without spin-orbit coupling (SOC) but I get the following error wen I turn on SOC . LAPW2: semicore band-ranges too large cp: cannot stat \u2018.in.tmp\u2019: No such file or directory LAPW2: semicore band-ranges too large (standard_in) 1: syntax error (standard_in) 1: syntax error . . In the mailing list I saw some discussion about 'LAPW2: semicore band-ranges too large error' but those seem to be related to the choice of Rmt or RKmax. But in my case I am using Rmt=2.2 for all atoms and RKmax=7. The output files from both lapw1 and lapwso looks ok but it crashes at lapw2. Since it works fine without SOC, I am not sure what parameter I should change for SOC calculation. I would appreciate any suggestion to fix the problem. 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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
