Re: [Wien] Qestion about DOS results
Dear Prof. Peter Sorry for the unclear explanation about magnetic moment. I have two types of atoms (1,2 atoms are of type-1 and 3,4,5,6,7 are of type-2). I started the calculation giving atom1-UP, atom2-UP and 3,4,5,6,7 are non magnetic. I have applied hubbard-U to the f-shell of 1,2 atoms. at the end of the calculation I received the moment as given in the previous email. I want to note that there are multiplicity for the atoms 2, 4,6 and 7. So actual number of atoms in the system is 11 as below Atoms 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7 Thank you, I will follow the exercise example for DOS . Shayam On Sunday, December 9, 2018 3:19 PM, Peter Blaha wrote: Your sequence to calculate the DOS is completely wrong. See comments below. And your comments about the magnetic atoms are not consistent with the results of the :MMI. It appears that atom 2 is magnetic, not atom 1 ?? Did you apply U for atoms 2 ??? Please try the NiO example from the workshop exercises to understand how to run GGA+U calculations. Am 09.12.2018 um 13:36 schrieb shaymlal dayananda: > Dear developers and users > > I calculated the DOS for my system including spin polarization, hubbard > U and SOC. I expected to have a difference between the spin-UP-DOS and > spin-DN-DOS ( in literature they have a difference). But as in the > attached picture I am getting both are almost the same. Can you please > let me know whether I can accept this or not? My system is in FM > conditions and have 7 atoms with two types. Type 1 is magnetic, I > defined type1-atom1 > spin UP and type1-atom2> spin DN , during the > initialization. > > Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.1 -cc > 0.0001" and completed without any error. > > Then for DOS, I followed the steps below and no errors it completed. > > x lapw1 -up -orb -p # remove -orb, you are double counting U > x lapw1 -dn -orb -p # remove -orb > x lapwso -up -p -orb > x lapw2 -qtl -so -up -p > #Edited int file > x tetra -up -so > x lapw1 -dn -orb -p # why would you run lapw1 again ?? > x lapw1 -up -orb -p # don't do it > x lapw2 -qtl -so -dn -p > #edit int > x tetra -dn -so > > > Thank you very much > > Shayam > > > > > > > > > ___ > 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 > -- -- 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
Re: [Wien] GLLB-SC potential
Dear Dr. Tran and Dr. G.Abo Thank you for your reply. I noticed in :log that it has already completed with "Sat Dec 8 19:20:32 EST 2018> (x) lapw2 -all .5671450153 .5672550153" Thank you Shyam On Sunday, December 9, 2018 9:45 AM, Gavin Abo wrote: FYI, that error is probably because X and Y have not been replaced by numbers like: x lapw2 -all 0.691 0.692 For the X and Y values used in your case, you might try checking the :log file after running "run_deltagllb_lapw". You will probably see something different from but similar to: > (run_lapw) options: -deltaglib -i 1 -NI ... (x) lapw2 -all .6936650084 .6937750084 ... But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed. [ADC@login2 MgO]$ x lapw2 -all X Y forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2 Image PC Routine Line Source lapw2 004888FE Unknown Unknown Unknown lapw2 004B1648 Unknown Unknown Unknown lapw2 00456579 MAIN__ 330 lapw2_tmp_.F lapw2 004046AE Unknown Unknown Unknown libc.so.6 2AAD499612E0 Unknown Unknown Unknown lapw2 004045AA Unknown Unknown Unknown 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def failed ___ 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] Qestion about DOS results
Your sequence to calculate the DOS is completely wrong. See comments below. And your comments about the magnetic atoms are not consistent with the results of the :MMI. It appears that atom 2 is magnetic, not atom 1 ?? Did you apply U for atoms 2 ??? Please try the NiO example from the workshop exercises to understand how to run GGA+U calculations. Am 09.12.2018 um 13:36 schrieb shaymlal dayananda: Dear developers and users I calculated the DOS for my system including spin polarization, hubbard U and SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( in literature they have a difference). But as in the attached picture I am getting both are almost the same. Can you please let me know whether I can accept this or not? My system is in FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization. Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.1 -cc 0.0001" and completed without any error. Then for DOS, I followed the steps below and no errors it completed. x lapw1 -up -orb -p# remove -orb, you are double counting U x lapw1 -dn -orb -p# remove -orb x lapwso -up -p -orb x lapw2 -qtl -so -up -p #Edited int file x tetra -up -so x lapw1 -dn -orb -p # why would you run lapw1 again ?? x lapw1 -up -orb -p # don't do it x lapw2 -qtl -so -dn -p #edit int x tetra -dn -so Thank you very much Shayam ___ 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 -- -- 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] Qestion about DOS results
Dear Dr. Tran Here is what I have in end of the case.scf SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.25122 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.00322 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.71935 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00020 :MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.02600 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.02001 :MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.00944 :MMI007: MAGNETIC MOMENT IN SPHERE 7 = -0.01229 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 1.57103 For 3,4,5,6,7 atoms I have given non-magnetic condition. For 1st and 2nd I selected spin-up. There are actually two type-2 atoms in the case. So this shows FM states.(if I am correct) Thank you On Sunday, December 9, 2018 9:48 AM, "t...@theochem.tuwien.ac.at" wrote: What is the magnetic state that you obtained at the end of the calculation? Is it really FM? What are the values of the magnetic moments (:MMI in case.scf)? On Sunday 2018-12-09 13:36, shaymlal dayananda wrote: >Date: Sun, 9 Dec 2018 13:36:09 >From: shaymlal dayananda >Reply-To: A Mailing list for WIEN2k users >To: A. Mailing List for WIEN2k Users >Subject: [Wien] Qestion about DOS results > >Dear developers and users > >I calculated the DOS for my system including spin polarization, hubbard U and >SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( >in literature they have a difference). But as in the attached picture I am >getting both are almost the same. >Can you please let me know whether I can accept this or not? My system is in >FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined >type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization. > >Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.1 -cc 0.0001" >and completed without any error. > >Then for DOS, I followed the steps below and no errors it completed. > >x lapw1 -up -orb -p >x lapw1 -dn -orb -p >x lapwso -up -p -orb >x lapw2 -qtl -so -up -p >#Edited int file >x tetra -up -so >x lapw1 -dn -orb -p >x lapw1 -up -orb -p >x lapw2 -qtl -so -dn -p >#edit int >x tetra -dn -so > > >Thank you very much > >Shayam > > > > > > > > >___ 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] Qestion about DOS results
What is the magnetic state that you obtained at the end of the calculation? Is it really FM? What are the values of the magnetic moments (:MMI in case.scf)? On Sunday 2018-12-09 13:36, shaymlal dayananda wrote: Date: Sun, 9 Dec 2018 13:36:09 From: shaymlal dayananda Reply-To: A Mailing list for WIEN2k users To: A. Mailing List for WIEN2k Users Subject: [Wien] Qestion about DOS results Dear developers and users I calculated the DOS for my system including spin polarization, hubbard U and SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( in literature they have a difference). But as in the attached picture I am getting both are almost the same. Can you please let me know whether I can accept this or not? My system is in FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization. Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.1 -cc 0.0001" and completed without any error. Then for DOS, I followed the steps below and no errors it completed. x lapw1 -up -orb -p x lapw1 -dn -orb -p x lapwso -up -p -orb x lapw2 -qtl -so -up -p #Edited int file x tetra -up -so x lapw1 -dn -orb -p x lapw1 -up -orb -p x lapw2 -qtl -so -dn -p #edit int x tetra -dn -so Thank you very much Shayam ___ 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] GLLB-SC potential
The script run_deltagllb_lapw calculates delta_x, but not the DOS. For the DOS, do the usual steps (after run_deltagllb_lapw): x lapw2 -qtl x tetra Yes, you have to shift up the conduction band by delta_x manually, but you have to do it to the DOS obtained with GLLB and not PBE. On Sunday 2018-12-09 13:56, shaymlal dayananda wrote: Date: Sun, 9 Dec 2018 13:56:54 From: shaymlal dayananda Reply-To: A Mailing list for WIEN2k users To: A. Mailing List for WIEN2k Users Subject: Re: [Wien] GLLB-SC potential Dear Dr. Tran I have a follow up question about the script you have provided for DOS. I am not clear how to use it. I usually do DOS as a batch job submission to the queue in our computer system. ( all the steps submit through a script) So after gllb, what I should do for DOS with gllb values included? Can I do this manually by shifting the conduction band minimum obtained from PBE calculation by a value of delta_x ? Thank you Shyam On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda wrote: Dear Dr. Tran Thank you very much. I got it. On Saturday, December 8, 2018 6:39 PM, shaymlal dayananda wrote: Dear Dr. Tran Thank you very much for your instructions! I tried with MgO case. With it I could get delta_x following the steps below. But still I couldn't get correct all the steps in userguide. Please have a look below and let me know whether I am doing correct or what is wrong. 1. run_lapw -i 50 -ec 0.0001" 2. save_lapw PBE 3 changed the MgO.in0 as you said, the top line changed to TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 4. cp $WIENROOT/SRC-templates/template.in_vresp MgO.inm_vresp 5. run_lapw -gllb -i 150 6. save_lapw GLLB 7 run_deltagllb_lapw This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed. [ADC@login2 MgO]$ run_deltagllb_lapw LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc and fc_conv 0 1 1 energy in SCF NOT CONVERGED LAPW2 END 0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w LAPW0 END 1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w [ADC@login2 MgO]$ x lapw2 -all X Y forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2 Image PC Routine Line Source lapw2 004888FE Unknown Unknown Unknown lapw2 004B1648 Unknown Unknown Unknown lapw2 00456579 MAIN__ 330 lapw2_tmp_.F lapw2 004046AE Unknown Unknown Unknown libc.so.6 2AAD499612E0 Unknown Unknown Unknown lapw2 004045AA Unknown Unknown Unknown 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def failed I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the "rundeltagllb_lapw". Please clear this. Also please let me know whether it is okay to do this delta_x correction including -so and -orb options included.? Thank you Shayam On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" wrote: Hi, For me your TiC example works (mixer does not crash). Maybe try again in a new directory. Beside this, you should correct a few things in your steps: 1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic. 2) For the GLLB-SC calculation, the first line of case.in0 should be TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 3) use also -ec 0.0001 when running the GLLB-SC calculation 4) For metals (like TiC) run_deltagllb_lapw is useless because the discontinuity is zero. F. Tran On Friday 2018-12-07 22:14, shaymlal dayananda wrote: Date: Fri, 7 Dec 2018 22:14:39 From: shaymlal dayananda Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] GLLB-SC potential Dear Dr. Tran or any developer/user I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method" section. I followed the following steps with TiC structure. 1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001" 2. save_lapw PBE 3 changed the TiC.in0 added VX_GLLBSC and VC_PBE for EX and EC switches 4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp 5. runsp_lapw -gllb -i 150 But this creates an error as opied below: TiC-GLLB]$ run_deltagllb_lapw -sp LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source mixer 0050CD7D Unknown Unknown Unknown mixer
Re: [Wien] GLLB-SC potential
Dear Dr. Tran I have a follow up question about the script you have provided for DOS. I am not clear how to use it. I usually do DOS as a batch job submission to the queue in our computer system. ( all the steps submit through a script) So after gllb, what I should do for DOS with gllb values included? Can I do this manually by shifting the conduction band minimum obtained from PBE calculation by a value of delta_x ? Thank you Shyam On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda wrote: Dear Dr. Tran Thank you very much. I got it. On Saturday, December 8, 2018 6:39 PM, shaymlal dayananda wrote: Dear Dr. Tran Thank you very much for your instructions! I tried with MgO case. With it I could get delta_x following the steps below. But still I couldn't get correct all the steps in userguide. Please have a look below and let me know whether I am doing correct or what is wrong. 1. run_lapw -i 50 -ec 0.0001"2. save_lapw PBE3 changed the MgO.in0 as you said, the top line changed to TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 4. cp $WIENROOT/SRC-templates/template.in_vresp MgO.inm_vresp5. run_lapw -gllb -i 150 6. save_lapw GLLB7 run_deltagllb_lapw This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed. [ADC@login2 MgO]$ run_deltagllb_lapw LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc and fc_conv 0 1 1 > energy in SCF NOT CONVERGED LAPW2 END 0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w LAPW0 END 1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w [ADC@login2 MgO]$ x lapw2 -all X Y forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2 Image PC Routine Line Source lapw2 004888FE Unknown Unknown Unknown lapw2 004B1648 Unknown Unknown Unknown lapw2 00456579 MAIN__ 330 lapw2_tmp_.F lapw2 004046AE Unknown Unknown Unknown libc.so.6 2AAD499612E0 Unknown Unknown Unknown lapw2 004045AA Unknown Unknown Unknown 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def failed I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the "rundeltagllb_lapw". Please clear this. Also please let me know whether it is okay to do this delta_x correction including -so and -orb options included.? Thank you Shayam On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" wrote: Hi, For me your TiC example works (mixer does not crash). Maybe try again in a new directory. Beside this, you should correct a few things in your steps: 1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic. 2) For the GLLB-SC calculation, the first line of case.in0 should be TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 3) use also -ec 0.0001 when running the GLLB-SC calculation 4) For metals (like TiC) run_deltagllb_lapw is useless because the discontinuity is zero. F. Tran On Friday 2018-12-07 22:14, shaymlal dayananda wrote: >Date: Fri, 7 Dec 2018 22:14:39 >From: shaymlal dayananda >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >Subject: Re: [Wien] GLLB-SC potential > >Dear Dr. Tran or any developer/user > >I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA >calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC >method" >section. I followed the following steps with TiC structure. > >1. After creating the structure, I initialized the structure and did >"runsp_lapw -i 100 -ec 0.0001" >2. save_lapw PBE >3 changed the TiC.in0 added VX_GLLBSC and VC_PBE for EX and EC switches >4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp >5. runsp_lapw -gllb -i 150 > > > >But this creates an error as opied below: > >TiC-GLLB]$ run_deltagllb_lapw -sp > LAPW0 END > LAPW1 END > LAPW1 END > LAPW2 END > LAPW2 END > CORE END > CORE END > MIXER END >forrtl: severe (174): SIGSEGV, segmentation fault occurred >Image PC Routine Line Source >mixer 0050CD7D Unknown Unknown Unknown >mixer 0050AC17 Unknown Unknown Unknown >mixer 004C56B4 Unknown Unknown Unknown >mixer 004C54C6 Unknown Unknown Unknown >mixer 0046D906 Unknown Unknown Unknown >mixer 00474EF0 Unknown Unknown Unknown >Unknown 2B017319EE90 Unknown Unknown Unknown >mixer
[Wien] Qestion about DOS results
Dear developers and users I calculated the DOS for my system including spin polarization, hubbard U and SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( in literature they have a difference). But as in the attached picture I am getting both are almost the same. Can you please let me know whether I can accept this or not? My system is in FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization. Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.1 -cc 0.0001" and completed without any error. Then for DOS, I followed the steps below and no errors it completed. x lapw1 -up -orb -p x lapw1 -dn -orb -p x lapwso -up -p -orb x lapw2 -qtl -so -up -p #Edited int filex tetra -up -sox lapw1 -dn -orb -p x lapw1 -up -orb -p x lapw2 -qtl -so -dn -p #edit int x tetra -dn -so Thank you very much Shayam ___ 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] GLLB-SC potential
"x lapw2 -all X Y" and "x lapw0" are done by run_deltagllb_lapw. When run_deltagllb_lapw is finished, the only thing to do is to read the value of :DELTAXC in case.scf0 (which is in Ry) and add it to the band gap (:GAP) from case.scf. Use also "-ec ..." and/or "-cc ..." for the GLLB calculation. "-so" can be used with "-gllb", but not "-orb". On Sunday 2018-12-09 01:39, shaymlal dayananda wrote: Date: Sun, 9 Dec 2018 01:39:43 From: shaymlal dayananda Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] GLLB-SC potential Dear Dr. Tran Thank you very much for your instructions! I tried with MgO case. With it I could get delta_x following the steps below. But still I couldn't get correct all the steps in userguide. Please have a look below and let me know whether I am doing correct or what is wrong. 1. run_lapw -i 50 -ec 0.0001" 2. save_lapw PBE 3 changed the MgO.in0 as you said, the top line changed to TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 4. cp $WIENROOT/SRC-templates/template.in_vresp MgO.inm_vresp 5. run_lapw -gllb -i 150 6. save_lapw GLLB 7 run_deltagllb_lapw This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed. [ADC@login2 MgO]$ run_deltagllb_lapw LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc and fc_conv 0 1 1 energy in SCF NOT CONVERGED LAPW2 END 0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w LAPW0 END 1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w [ADC@login2 MgO]$ x lapw2 -all X Y forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2 Image PC Routine Line Source lapw2 004888FE Unknown Unknown Unknown lapw2 004B1648 Unknown Unknown Unknown lapw2 00456579 MAIN__ 330 lapw2_tmp_.F lapw2 004046AE Unknown Unknown Unknown libc.so.6 2AAD499612E0 Unknown Unknown Unknown lapw2 004045AA Unknown Unknown Unknown 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def failed I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the "rundeltagllb_lapw". Please clear this. Also please let me know whether it is okay to do this delta_x correction including -so and -orb options included.? Thank you Shayam On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" wrote: Hi, For me your TiC example works (mixer does not crash). Maybe try again in a new directory. Beside this, you should correct a few things in your steps: 1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic. 2) For the GLLB-SC calculation, the first line of case.in0 should be TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) 3) use also -ec 0.0001 when running the GLLB-SC calculation 4) For metals (like TiC) run_deltagllb_lapw is useless because the discontinuity is zero. F. Tran On Friday 2018-12-07 22:14, shaymlal dayananda wrote: Date: Fri, 7 Dec 2018 22:14:39 From: shaymlal dayananda Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] GLLB-SC potential Dear Dr. Tran or any developer/user I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method" section. I followed the following steps with TiC structure. 1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001" 2. save_lapw PBE 3 changed the TiC.in0 added VX_GLLBSC and VC_PBE for EX and EC switches 4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp 5. runsp_lapw -gllb -i 150 But this creates an error as opied below: TiC-GLLB]$ run_deltagllb_lapw -sp LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source mixer 0050CD7D Unknown Unknown Unknown mixer 0050AC17 Unknown Unknown Unknown mixer 004C56B4 Unknown Unknown Unknown mixer 004C54C6 Unknown Unknown Unknown mixer 0046D906 Unknown Unknown Unknown mixer 00474EF0 Unknown Unknown Unknown Unknown 2B017319EE90 Unknown Unknown Unknown mixer 00427A23 setn_ 1 setn.f mixer 00415CDE MAIN__
