Help needed: LqsgwFlapw fails to run with ini file generated by cif2matdelab.py

[Weian-Guo]

Dear ComDMFT Development Team,

I hope this message finds you well.

I found the cif2matdelab.py script under the ComRISB project and successfully used it to generate an ini input file for the LqsgwFlapw program. However, when I attempt to run LqsgwFlapw with this file, the program fails with an error. I have attached a screenshot of the error message for your reference.

I also tried to modify the formatting of the ini file by comparing it to the example cases provided by LqsgwFlapw (Si, Fe, Na, LiF), but the issue persists.

To help diagnose the problem, I have uploaded the following files:

1.the original ini file generated by cif2matdelab.py (without any manual modification),
2.the corresponding CIF structure file,
3.the job submission script used to run the calculation,
4.and a screenshot of the error during execution.

Could you please help me identify what might be causing LqsgwFlapw to crash when reading the input? I would greatly appreciate your assistance.

Best regards,

Nick Guo
Beijing Normal University

cscrsb_ini.txt

CIF.txt

run.sh.txt

[sangkookchoi]

Dear Nick, Thanks for the message. I don’t think we use cif2matdelab.py for the input file generation. The Code uses flapwmbpt_init.py Can you doublecheck? With regards, Sang.

…

On Jul 23, 2025, at 5:23 PM, Weian-Guo ***@***.***> wrote: Weian-Guo created an issue (comscope/ComDMFT#6) <#6> Dear ComDMFT Development Team, I hope this message finds you well. I found the cif2matdelab.py script under the ComRISB project and successfully used it to generate an ini input file for the LqsgwFlapw program. However, when I attempt to run LqsgwFlapw with this file, the program fails with an error. I have attached a screenshot of the error message for your reference. I also tried to modify the formatting of the ini file by comparing it to the example cases provided by LqsgwFlapw (Si, Fe, Na, LiF), but the issue persists. To help diagnose the problem, I have uploaded the following files: 1.the original ini file generated by cif2matdelab.py (without any manual modification), 2.the corresponding CIF structure file, 3.the job submission script used to run the calculation, 4.and a screenshot of the error during execution. Could you please help me identify what might be causing LqsgwFlapw to crash when reading the input? I would greatly appreciate your assistance. Best regards, Nick Guo Beijing Normal University cscrsb_ini.txt <https://github.com/user-attachments/files/21383155/cscrsb_ini.txt> error.png (view on web) <https://github.com/user-attachments/assets/fdbc756c-0123-48f7-93c0-b17e70274520> CIF.txt <https://github.com/user-attachments/files/21383208/CIF.txt> run.sh.txt <https://github.com/user-attachments/files/21383219/run.sh.txt> — Reply to this email directly, view it on GitHub <#6>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AESMUVRRFRLDX6AVMZ6XYTT3J5A7ZAVCNFSM6AAAAACCFDNPBOVHI2DSMVQWIX3LMV43ASLTON2WKOZTGI2TKNBRGY4TAMQ>. You are receiving this because you are subscribed to this thread.

[Weian-Guo]

Dear Professor Sangkook Choi:

I hope this message finds you well.

I am currently preparing to use ComDMFT, but have not yet compiled the full package. At this stage, I would like to first perform QSGW calculations and then proceed with QSGW+DMFT based on the QSGW results.

To this end, I compiled the flapwmbpt_input_sub.F file located in the bin/ directory using f2py, generating a shared object file named flapwmbpt_input_sub.cpython-38-x86_64-linux-gnu.so. This allowed me to successfully call the associated library in flapwmbpt_ini.py using: from flapwmbpt_input import flapwmbpt_input_sub.

With this setup, I was able to generate the ini input file. However, I noticed that the generated ini file does not contain the symgen parameter, whereas the one produced by cif2matdelab.py includes this setting.

I attempted to run a calculation using the ini file produced by flapwmbpt_ini.py, but unfortunately, the calculation failed to proceed. To facilitate troubleshooting, I have attached the following materials for your reference:

1.The ini file generated by flapwmbpt_ini.py
2.The corresponding CIF file
3.My job submission script
4.A screenshot of the error message encountered
5.comdmft.in

I would be sincerely grateful if you could help clarify the reason for the failure and whether the missing symgen parameter may be related.

Thank you very much for developing such a powerful and valuable tool. I look forward to your guidance.

Warm regards,
Nick Guo
Beijing Normal University

comdmft.in.txt

ini.txt

CIF.txt

run_gw.sh.txt.txt

[Weian-Guo]

Dear Professor Sangkook Choi: I already double checked. I am currently preparing to use ComDMFT, but have not yet compiled the full package. At this stage, I would like to first perform QSGW calculations and then proceed with QSGW+DMFT based on the QSGW results. To this end, I compiled the flapwmbpt_input_sub.F file located in the bin/ directory using f2py, generating a shared object file named flapwmbpt_input_sub.cpython-38-x86_64-linux-gnu.so. This allowed me to successfully call the associated library in flapwmbpt_ini.py using: from flapwmbpt_input import flapwmbpt_input_sub. With this setup, I was able to generate the ini input file. However, I noticed that the generated ini file does not contain the symgen parameter, whereas the one produced by cif2matdelab.py includes this setting. I attempted to run a calculation using the ini file produced by flapwmbpt_ini.py, but unfortunately, the calculation failed to proceed. To facilitate troubleshooting, I have attached the following materials for your reference: 1.The ini file generated by flapwmbpt_ini.py 2.The corresponding CIF file 3.My job submission script 4.A screenshot of the error message encountered 5.comdmft.in I would be sincerely grateful if you could help clarify the reason for the failure and whether the missing symgen parameter may be related. Thank you very much for developing such a powerful and valuable tool. I look forward to your guidance. Warm regards, Nick Guo Beijing Normal University Sangkook Choi ***@***.***> 于2025年7月23日周三 16:38写道：

*sangkookchoi* left a comment (comscope/ComDMFT#6) <#6 (comment)> Dear Nick, Thanks for the message. I don’t think we use cif2matdelab.py for the input file generation. The Code uses flapwmbpt_init.py Can you doublecheck? With regards, Sang. > On Jul 23, 2025, at 5:23 PM, Weian-Guo ***@***.***> wrote: > > > Weian-Guo > created an issue > (comscope/ComDMFT#6) > <#6> > Dear ComDMFT Development Team, > > I hope this message finds you well. > > I found the cif2matdelab.py script under the ComRISB project and successfully used it to generate an ini input file for the LqsgwFlapw program. However, when I attempt to run LqsgwFlapw with this file, the program fails with an error. I have attached a screenshot of the error message for your reference. > > I also tried to modify the formatting of the ini file by comparing it to the example cases provided by LqsgwFlapw (Si, Fe, Na, LiF), but the issue persists. > > To help diagnose the problem, I have uploaded the following files: > > 1.the original ini file generated by cif2matdelab.py (without any manual modification), > 2.the corresponding CIF structure file, > 3.the job submission script used to run the calculation, > 4.and a screenshot of the error during execution. > > Could you please help me identify what might be causing LqsgwFlapw to crash when reading the input? I would greatly appreciate your assistance. > > Best regards, > > Nick Guo > Beijing Normal University > > cscrsb_ini.txt < https://github.com/user-attachments/files/21383155/cscrsb_ini.txt> > error.png (view on web) < https://github.com/user-attachments/assets/fdbc756c-0123-48f7-93c0-b17e70274520> > CIF.txt <https://github.com/user-attachments/files/21383208/CIF.txt> > run.sh.txt < https://github.com/user-attachments/files/21383219/run.sh.txt> > — > Reply to this email directly, view it on GitHub < #6>, or unsubscribe < https://github.com/notifications/unsubscribe-auth/AESMUVRRFRLDX6AVMZ6XYTT3J5A7ZAVCNFSM6AAAAACCFDNPBOVHI2DSMVQWIX3LMV43ASLTON2WKOZTGI2TKNBRGY4TAMQ>. > You are receiving this because you are subscribed to this thread. > — Reply to this email directly, view it on GitHub <#6 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/BEFXFGT5WE4BZQBG6ZZYKXD3J5CW5AVCNFSM6AAAAACCFDNPBOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZTCMBWGUZDQNJRHE> . You are receiving this because you authored the thread.Message ID: ***@***.***>

mpiexec -n 12 ../../src/LqsgwFlapw.exe #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'New structure' _cell_length_a 5.490900 _cell_length_b 5.490900 _cell_length_c 9.241700 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 241.306812 _space_group_name_H-M_alt 'P 6/m m m' _space_group_IT_number 191 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' '-x, -y, z' 'x, y, -z' 'y, -x+y, z' '-y, x-y, -z' 'x-y, x, z' '-x+y, -x, -z' 'y, x, -z' '-y, -x, z' 'x-y, -y, -z' '-x+y, y, z' '-x, -x+y, -z' 'x, x-y, z' '-y, -x, -z' 'y, x, z' '-x+y, y, -z' 'x-y, -y, z' 'x, x-y, -z' '-x, -x+y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Cs 1.0 0.000000 0.000000 0.000000 Uiso 0.050000 Cs Cr 1.0 0.500000 0.000000 0.500000 Uiso 0.050000 Cr Sb1 1.0 0.000000 0.000000 0.500000 Uiso 0.050000 Sb Sb2 1.0 0.333333 0.666667 0.262400 Uiso 0.050000 Sb TEXT band structure calculation CONTROL iter_dft= 5 iter_hf= 0 iter_gw= 0 iter_qp= 5 admix=0.100 adspin=0.100 adm_gw=0.100 acc_it_gw=0.100 iexch=005 scal_spin= 1.0000 nproc_tau= 12 nproc_k= 1 irel=1 clight=274.074e+00 rel_interst=F irel_core=1 temperature= 1000.00 restart=T FILES allfile=com SYM symgen=input STRUCTURE par= 1.0000000 natom= 9 nsort= 4 istruct= -4 is= 1 2 2 2 3 4 4 4 4 b/a= 1.000000 c/a= 1.000000 a= 5.1881485888538208 -8.9861369531115898 0.0000000000000000 b= 5.1881485888538208 8.9861369531115898 0.0000000000000000 c= 0.0000000000000000 0.0000000000000000 17.4642819259539799 tau= 0.0000000000000000 0.0000000000000000 0.0000000000000000 tau= 0.5000000000000000 0.0000000000000000 0.5000000000000000 tau= 0.0000000000000000 0.5000000000000000 0.5000000000000000 tau= 0.5000000000000000 0.5000000000000000 0.5000000000000000 tau= 0.0000000000000000 0.0000000000000000 0.5000000000000000 tau= 0.3333333333333333 0.6666666666666666 0.2624000000000000 tau= 0.6666666666666667 0.3333333333333334 0.7376000000000000 tau= 0.6666666666666667 0.3333333333333333 0.2624000000000000 tau= 0.3333333333333333 0.6666666666666667 0.7376000000000000 REAL SPACE MESHES mdiv= 64 64 64 nrdiv= 32 32 32 BASIS cut_lapw_ratio=0.610 cut_pb_ratio=0.980 eps_pb=1.e-03 ZONES nbndf= 0 DOS emindos=-15.000 emaxdos= 15.000 ndos= 3000 n_cont_frac= 30 e_small=2.e-02 dos= T bandstructure= T K_POINT ndiv= 6 6 6 metal=T n_k_div= 27 k_line=010 MULTI_SCF vv0= 1.00 MAGNET b_extval= 0.000000 iter_h_ext=0000000 b_ext= 0.000 0.000 1.000 TAU MESH n_tau= 46 n_tau_int= 1200 OMEGA MESH n_omega_exa= 29 n_omega_asy= 18 omega_max= 200.00 interp_omega_d= 2 NU MESH n_nu_exa= 29 n_nu_asy= 18 nu_max= 200.00 interp_nu_d= 2 ATOMIC DATA -------------------------------------------------------- txtel=cs z= 55.0 magn_shift= 0.000 smt= 3.38376 h= 0.0120 nrad= 1216 z_dop=0.000 lmb= 6 lmpb= 8 lim_pb_mt= 30 30 30 30 30 30 30 30 30 ntle= 4 4 4 5 4 3 2 l augm atocc ptnl corr idmd 0 LOC 2.000 5.800 N 0 0 APW 1.000 6.800 N 0 0 LOC 0.000 7.800 N 1 0 LOC 0.000 8.800 N 1 1 LOC 6.000 5.800 N 0 1 APW 0.000 6.800 N 0 1 LOC 0.000 7.800 N 1 1 LOC 0.000 8.800 N 1 2 APW 0.000 5.800 N 0 2 LOC 0.000 6.800 N 1 2 LOC 0.000 7.800 N 1 2 LOC 0.000 8.800 N 1 3 APW 0.000 4.800 N 0 3 LOC 0.000 5.800 N 1 3 LOC 0.000 6.800 N 1 3 LOC 0.000 7.800 N 1 3 LOC 0.000 8.800 N 1 4 APW 0.000 5.800 N 0 4 LOC 0.000 6.800 N 1 4 LOC 0.000 7.800 N 1 4 LOC 0.000 8.800 N 1 5 APW 0.000 6.800 N 0 5 LOC 0.000 7.800 N 1 5 LOC 0.000 8.800 N 1 6 APW 0.000 7.800 N 0 6 LOC 0.000 8.800 N 1 txtel=cr z= 24.0 magn_shift= 0.000 smt= 2.42003 h= 0.0120 nrad= 1216 z_dop=0.000 lmb= 4 lmpb= 6 lim_pb_mt= 30 30 30 30 30 30 30 ntle= 3 4 4 3 2 l augm atocc ptnl corr idmd 0 APW 2.000 4.800 N 0 0 LOC 0.000 5.800 N 1 0 LOC 0.000 6.800 N 1 1 LOC 6.000 3.800 N 0 1 APW 0.000 4.800 N 0 1 LOC 0.000 5.800 N 1 1 LOC 0.000 6.800 N 1 2 APW 4.000 3.800 N 0 2 LOC 0.000 4.800 N 1 2 LOC 0.000 5.800 N 1 2 LOC 0.000 6.800 N 1 3 APW 0.000 4.800 N 0 3 LOC 0.000 5.800 N 1 3 LOC 0.000 6.800 N 1 4 APW 0.000 5.800 N 0 4 LOC 0.000 6.800 N 1 txtel=sb z= 51.0 magn_shift= 0.000 smt= 2.54413 h= 0.0120 nrad= 1216 z_dop=0.000 lmb= 4 lmpb= 6 lim_pb_mt= 30 30 30 30 30 30 30 ntle= 2 2 3 3 2 l augm atocc ptnl corr idmd 0 APW 2.000 5.800 N 0 0 LOC 0.000 6.800 N 1 1 APW 3.000 5.800 N 0 1 LOC 0.000 6.800 N 1 2 LOC 10.000 4.800 N 0 2 APW 0.000 5.800 N 0 2 LOC 0.000 6.800 N 1 3 APW 0.000 4.800 N 0 3 LOC 0.000 5.800 N 1 3 LOC 0.000 6.800 N 1 4 APW 0.000 5.800 N 0 4 LOC 0.000 6.800 N 1 txtel=sb z= 51.0 magn_shift= 0.000 smt= 2.54413 h= 0.0120 nrad= 1216 z_dop=0.000 lmb= 4 lmpb= 6 lim_pb_mt= 30 30 30 30 30 30 30 ntle= 2 2 3 3 2 l augm atocc ptnl corr idmd 0 APW 2.000 5.800 N 0 0 LOC 0.000 6.800 N 1 1 APW 3.000 5.800 N 0 1 LOC 0.000 6.800 N 1 2 LOC 10.000 4.800 N 0 2 APW 0.000 5.800 N 0 2 LOC 0.000 6.800 N 1 3 APW 0.000 4.800 N 0 3 LOC 0.000 5.800 N 1 3 LOC 0.000 6.800 N 1 4 APW 0.000 5.800 N 0 4 LOC 0.000 6.800 N 1 control ={ 'method':'lqsgw', 'mpi_prefix':'mpirun -np 12', 'nproc_k_flapwmbpt':1, 'nproc_tau_flapwmbpt':12, 'restart':'False' } flapwmbpt={ 'cif':'./CsCr3Sb5.cif', 'iter_dft':5, 'iter_lqsgw':5, 'dft_mix':0.1, 'rel':1, 'magn':False, 'kmesh':[6, 6, 6] }

[sangkookchoi]

Dear Nick, My suggestion is as follows. It might be due to memory. Set nprock=30 and nproc_tau=1, and run DFT with 30 mpi processes. This is to check if DFT learns at least. Then we can check if GW is working as a next step. Use $COMSUITE_BIN/comdmft.py in the job submission script. With regards, Sang.

…

On Jul 24, 2025, at 2:34 PM, Weian-Guo ***@***.***> wrote: Weian-Guo left a comment Dear Professor Sangkook Choi: I already double checked. I am currently preparing to use ComDMFT, but have not yet compiled the full package. At this stage, I would like to first perform QSGW calculations and then proceed with QSGW+DMFT based on the QSGW results. To this end, I compiled the flapwmbpt_input_sub.F file located in the bin/ directory using f2py, generating a shared object file named flapwmbpt_input_sub.cpython-38-x86_64-linux-gnu.so <http://flapwmbpt_input_sub.cpython-38-x86_64-linux-gnu.so/>. This allowed me to successfully call the associated library in flapwmbpt_ini.py using: from flapwmbpt_input import flapwmbpt_input_sub. With this setup, I was able to generate the ini input file. However, I noticed that the generated ini file does not contain the symgen parameter, whereas the one produced by cif2matdelab.py includes this setting. I attempted to run a calculation using the ini file produced by flapwmbpt_ini.py, but unfortunately, the calculation failed to proceed. To facilitate troubleshooting, I have attached the following materials for your reference: 1.The ini file generated by flapwmbpt_ini.py 2.The corresponding CIF file 3.My job submission script 4.A screenshot of the error message encountered 5.comdmft.in I would be sincerely grateful if you could help clarify the reason for the failure and whether the missing symgen parameter may be related. Thank you very much for developing such a powerful and valuable tool. I look forward to your guidance. Warm regards, Nick Guo Beijing Normal University Sangkook Choi ***@***.***> 于2025年7月23日周三 16:38写道： > *sangkookchoi* left a comment (comscope/ComDMFT#6) > <#6 (comment)> > Dear Nick, > > Thanks for the message. > > I don’t think we use cif2matdelab.py for the input file generation. The > Code uses flapwmbpt_init.py > > Can you doublecheck? > With regards, > Sang. > > > On Jul 23, 2025, at 5:23 PM, Weian-Guo ***@***.***> wrote: > > > > > > Weian-Guo > > created an issue > > (comscope/ComDMFT#6) > > <#6> > > Dear ComDMFT Development Team, > > > > I hope this message finds you well. > > > > I found the cif2matdelab.py script under the ComRISB project and > successfully used it to generate an ini input file for the LqsgwFlapw > program. However, when I attempt to run LqsgwFlapw with this file, the > program fails with an error. I have attached a screenshot of the error > message for your reference. > > > > I also tried to modify the formatting of the ini file by comparing it to > the example cases provided by LqsgwFlapw (Si, Fe, Na, LiF), but the issue > persists. > > > > To help diagnose the problem, I have uploaded the following files: > > > > 1.the original ini file generated by cif2matdelab.py (without any manual > modification), > > 2.the corresponding CIF structure file, > > 3.the job submission script used to run the calculation, > > 4.and a screenshot of the error during execution. > > > > Could you please help me identify what might be causing LqsgwFlapw to > crash when reading the input? I would greatly appreciate your assistance. > > > > Best regards, > > > > Nick Guo > > Beijing Normal University > > > > cscrsb_ini.txt < > https://github.com/user-attachments/files/21383155/cscrsb_ini.txt> > > error.png (view on web) < > https://github.com/user-attachments/assets/fdbc756c-0123-48f7-93c0-b17e70274520> > > > CIF.txt <https://github.com/user-attachments/files/21383208/CIF.txt> > > run.sh.txt < > https://github.com/user-attachments/files/21383219/run.sh.txt> > > — > > Reply to this email directly, view it on GitHub < > #6>, or unsubscribe < > https://github.com/notifications/unsubscribe-auth/AESMUVRRFRLDX6AVMZ6XYTT3J5A7ZAVCNFSM6AAAAACCFDNPBOVHI2DSMVQWIX3LMV43ASLTON2WKOZTGI2TKNBRGY4TAMQ>. > > > You are receiving this because you are subscribed to this thread. > > > > — > Reply to this email directly, view it on GitHub > <#6 (comment)>, > or unsubscribe > <https://github.com/notifications/unsubscribe-auth/BEFXFGT5WE4BZQBG6ZZYKXD3J5CW5AVCNFSM6AAAAACCFDNPBOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZTCMBWGUZDQNJRHE> > . > You are receiving this because you authored the thread.Message ID: > ***@***.***> > mpiexec -n 12 ../../src/LqsgwFlapw.exe #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'New structure' _cell_length_a 5.490900 _cell_length_b 5.490900 _cell_length_c 9.241700 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 241.306812 _space_group_name_H-M_alt 'P 6/m m m' _space_group_IT_number 191 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' '-x, -y, z' 'x, y, -z' 'y, -x+y, z' '-y, x-y, -z' 'x-y, x, z' '-x+y, -x, -z' 'y, x, -z' '-y, -x, z' 'x-y, -y, -z' '-x+y, y, z' '-x, -x+y, -z' 'x, x-y, z' '-y, -x, -z' 'y, x, z' '-x+y, y, -z' 'x-y, -y, z' 'x, x-y, -z' '-x, -x+y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Cs 1.0 0.000000 0.000000 0.000000 Uiso 0.050000 Cs Cr 1.0 0.500000 0.000000 0.500000 Uiso 0.050000 Cr Sb1 1.0 0.000000 0.000000 0.500000 Uiso 0.050000 Sb Sb2 1.0 0.333333 0.666667 0.262400 Uiso 0.050000 Sb TEXT band structure calculation CONTROL iter_dft= 5 iter_hf= 0 iter_gw= 0 iter_qp= 5 admix=0.100 adspin=0.100 adm_gw=0.100 acc_it_gw=0.100 iexch=005 scal_spin= 1.0000 nproc_tau= 12 nproc_k= 1 irel=1 clight=274.074e+00 rel_interst=F irel_core=1 temperature= 1000.00 restart=T FILES allfile=com SYM symgen=input STRUCTURE par= 1.0000000 natom= 9 nsort= 4 istruct= -4 is= 1 2 2 2 3 4 4 4 4 b/a= 1.000000 c/a= 1.000000 a= 5.1881485888538208 -8.9861369531115898 0.0000000000000000 b= 5.1881485888538208 8.9861369531115898 0.0000000000000000 c= 0.0000000000000000 0.0000000000000000 17.4642819259539799 tau= 0.0000000000000000 0.0000000000000000 0.0000000000000000 tau= 0.5000000000000000 0.0000000000000000 0.5000000000000000 tau= 0.0000000000000000 0.5000000000000000 0.5000000000000000 tau= 0.5000000000000000 0.5000000000000000 0.5000000000000000 tau= 0.0000000000000000 0.0000000000000000 0.5000000000000000 tau= 0.3333333333333333 0.6666666666666666 0.2624000000000000 tau= 0.6666666666666667 0.3333333333333334 0.7376000000000000 tau= 0.6666666666666667 0.3333333333333333 0.2624000000000000 tau= 0.3333333333333333 0.6666666666666667 0.7376000000000000 REAL SPACE MESHES mdiv= 64 64 64 nrdiv= 32 32 32 BASIS cut_lapw_ratio=0.610 cut_pb_ratio=0.980 eps_pb=1.e-03 ZONES nbndf= 0 DOS emindos=-15.000 emaxdos= 15.000 ndos= 3000 n_cont_frac= 30 e_small=2.e-02 dos= T bandstructure= T K_POINT ndiv= 6 6 6 metal=T n_k_div= 27 k_line=010 MULTI_SCF vv0= 1.00 MAGNET b_extval= 0.000000 iter_h_ext=0000000 b_ext= 0.000 0.000 1.000 TAU MESH n_tau= 46 n_tau_int= 1200 OMEGA MESH n_omega_exa= 29 n_omega_asy= 18 omega_max= 200.00 interp_omega_d= 2 NU MESH n_nu_exa= 29 n_nu_asy= 18 nu_max= 200.00 interp_nu_d= 2 ATOMIC DATA -------------------------------------------------------- txtel=cs z= 55.0 magn_shift= 0.000 smt= 3.38376 h= 0.0120 nrad= 1216 z_dop=0.000 lmb= 6 lmpb= 8 lim_pb_mt= 30 30 30 30 30 30 30 30 30 ntle= 4 4 4 5 4 3 2 l augm atocc ptnl corr idmd 0 LOC 2.000 5.800 N 0 0 APW 1.000 6.800 N 0 0 LOC 0.000 7.800 N 1 0 LOC 0.000 8.800 N 1 1 LOC 6.000 5.800 N 0 1 APW 0.000 6.800 N 0 1 LOC 0.000 7.800 N 1 1 LOC 0.000 8.800 N 1 2 APW 0.000 5.800 N 0 2 LOC 0.000 6.800 N 1 2 LOC 0.000 7.800 N 1 2 LOC 0.000 8.800 N 1 3 APW 0.000 4.800 N 0 3 LOC 0.000 5.800 N 1 3 LOC 0.000 6.800 N 1 3 LOC 0.000 7.800 N 1 3 LOC 0.000 8.800 N 1 4 APW 0.000 5.800 N 0 4 LOC 0.000 6.800 N 1 4 LOC 0.000 7.800 N 1 4 LOC 0.000 8.800 N 1 5 APW 0.000 6.800 N 0 5 LOC 0.000 7.800 N 1 5 LOC 0.000 8.800 N 1 6 APW 0.000 7.800 N 0 6 LOC 0.000 8.800 N 1 txtel=cr z= 24.0 magn_shift= 0.000 smt= 2.42003 h= 0.0120 nrad= 1216 z_dop=0.000 lmb= 4 lmpb= 6 lim_pb_mt= 30 30 30 30 30 30 30 ntle= 3 4 4 3 2 l augm atocc ptnl corr idmd 0 APW 2.000 4.800 N 0 0 LOC 0.000 5.800 N 1 0 LOC 0.000 6.800 N 1 1 LOC 6.000 3.800 N 0 1 APW 0.000 4.800 N 0 1 LOC 0.000 5.800 N 1 1 LOC 0.000 6.800 N 1 2 APW 4.000 3.800 N 0 2 LOC 0.000 4.800 N 1 2 LOC 0.000 5.800 N 1 2 LOC 0.000 6.800 N 1 3 APW 0.000 4.800 N 0 3 LOC 0.000 5.800 N 1 3 LOC 0.000 6.800 N 1 4 APW 0.000 5.800 N 0 4 LOC 0.000 6.800 N 1 txtel=sb z= 51.0 magn_shift= 0.000 smt= 2.54413 h= 0.0120 nrad= 1216 z_dop=0.000 lmb= 4 lmpb= 6 lim_pb_mt= 30 30 30 30 30 30 30 ntle= 2 2 3 3 2 l augm atocc ptnl corr idmd 0 APW 2.000 5.800 N 0 0 LOC 0.000 6.800 N 1 1 APW 3.000 5.800 N 0 1 LOC 0.000 6.800 N 1 2 LOC 10.000 4.800 N 0 2 APW 0.000 5.800 N 0 2 LOC 0.000 6.800 N 1 3 APW 0.000 4.800 N 0 3 LOC 0.000 5.800 N 1 3 LOC 0.000 6.800 N 1 4 APW 0.000 5.800 N 0 4 LOC 0.000 6.800 N 1 txtel=sb z= 51.0 magn_shift= 0.000 smt= 2.54413 h= 0.0120 nrad= 1216 z_dop=0.000 lmb= 4 lmpb= 6 lim_pb_mt= 30 30 30 30 30 30 30 ntle= 2 2 3 3 2 l augm atocc ptnl corr idmd 0 APW 2.000 5.800 N 0 0 LOC 0.000 6.800 N 1 1 APW 3.000 5.800 N 0 1 LOC 0.000 6.800 N 1 2 LOC 10.000 4.800 N 0 2 APW 0.000 5.800 N 0 2 LOC 0.000 6.800 N 1 3 APW 0.000 4.800 N 0 3 LOC 0.000 5.800 N 1 3 LOC 0.000 6.800 N 1 4 APW 0.000 5.800 N 0 4 LOC 0.000 6.800 N 1 control ={ 'method':'lqsgw', 'mpi_prefix':'mpirun -np 12', 'nproc_k_flapwmbpt':1, 'nproc_tau_flapwmbpt':12, 'restart':'False' } flapwmbpt={ 'cif':'./CsCr3Sb5.cif', 'iter_dft':5, 'iter_lqsgw':5, 'dft_mix':0.1, 'rel':1, 'magn':False, 'kmesh':[6, 6, 6] } — Reply to this email directly, view it on GitHub <#6 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AESMUVVPPRMXPIOCJ5T4E2L3KBV4ZAVCNFSM6AAAAACCFDNPBOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZTCMJSGAYTSMBZGU>. 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