mirror of https://gitlab.com/QEF/q-e.git
EPW v4 initial release.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12200 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce
parent
7b4856a1ac
commit
93b4a4c749
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allocate_epwq.o : ../Modules/ions_base.o
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allocate_epwq.o : ../Modules/kind.o
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allocate_epwq.o : ../Modules/uspp.o
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allocate_epwq.o : ../Modules/wavefunctions.o
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allocate_epwq.o : ../PW/becmod.o
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allocate_epwq.o : ../PW/pwcom.o
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allocate_epwq.o : elph.o
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allocate_epwq.o : ../PH/phcom.o
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bcast_ph_input.o : ../Modules/control_flags.o
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bcast_ph_input.o : ../Modules/io_files.o
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bcast_ph_input.o : ../Modules/mp.o
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bcast_ph_input.o : ../PW/pwcom.o
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bcast_ph_input.o : ../PH/phcom.o
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bcast_ph_input.o : epwcom.o
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bcast_ph_input1.o : ../Modules/mp.o
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bcast_ph_input1.o : ../PW/pwcom.o
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bcast_ph_input1.o : ../PH/phcom.o
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ch_psi_all.o : ../Modules/kind.o
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ch_psi_all.o : ../PW/becmod.o
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ch_psi_all.o : ../PW/pwcom.o
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ch_psi_all.o : ../PH/phcom.o
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close_phq.o : ../Modules/control_flags.o
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close_phq.o : ../Modules/io_files.o
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close_phq.o : ../PW/para.o
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close_phq.o : ../PW/pwcom.o
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close_phq.o : ../PH/phcom.o
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createkmap.o : ../Modules/cell_base.o
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createkmap.o : ../Modules/control_flags.o
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createkmap.o : ../Modules/io_global.o
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createkmap.o : ../Modules/kind.o
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createkmap.o : ../Modules/mp.o
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createkmap.o : ../Modules/mp_global.o
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createkmap.o : kfold.o
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createkmap.o : ../PW/para.o
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createkmap.o : ../PW/pwcom.o
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createkmap.o : ../PH/phcom.o
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createkmap2.o : ../Modules/cell_base.o
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createkmap2.o : ../Modules/control_flags.o
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createkmap2.o : ../Modules/io_global.o
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createkmap2.o : ../Modules/kind.o
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createkmap2.o : ../PW/para.o
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createkmap2.o : ../PW/pwcom.o
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createkmap2.o : ../PH/phcom.o
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deallocate_phq.o : ../Modules/wavefunctions.o
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deallocate_phq.o : ../PW/becmod.o
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deallocate_phq.o : elph.o
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deallocate_phq.o : ../PH/phcom.o
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dvqpsi_us3.o : ../Modules/atom.o
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dvqpsi_us3.o : ../Modules/ions_base.o
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dvqpsi_us3.o : ../Modules/kind.o
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dvqpsi_us3.o : ../Modules/wavefunctions.o
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dvqpsi_us3.o : ../PW/pwcom.o
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dvqpsi_us3.o : ../PH/phcom.o
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dvqpsi_us_only3.o : ../Modules/ions_base.o
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dvqpsi_us_only3.o : ../Modules/kind.o
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dvqpsi_us_only3.o : ../Modules/uspp.o
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dvqpsi_us_only3.o : ../PW/pwcom.o
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dvqpsi_us_only3.o : ../PH/phcom.o
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dynbloch2wan.o : ../Modules/control_flags.o
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dynbloch2wan.o : ../Modules/io_global.o
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dynbloch2wan.o : ../Modules/kind.o
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dynbloch2wan.o : ../Modules/mp.o
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dynbloch2wan.o : ../Modules/mp_global.o
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dynbloch2wan.o : ../PW/para.o
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dynbloch2wan.o : ../PW/pwcom.o
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dynwan2bloch.o : ../Modules/ions_base.o
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dynwan2bloch.o : ../Modules/kind.o
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elph.o : ../Modules/kind.o
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elphel2_shuffle.o : ../Modules/cell_base.o
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elphel2_shuffle.o : ../Modules/control_flags.o
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elphel2_shuffle.o : ../Modules/io_files.o
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elphel2_shuffle.o : ../Modules/io_global.o
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elphel2_shuffle.o : ../Modules/kind.o
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elphel2_shuffle.o : ../Modules/mp.o
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elphel2_shuffle.o : ../Modules/mp_global.o
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elphel2_shuffle.o : ../Modules/wavefunctions.o
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elphel2_shuffle.o : ../PW/para.o
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elphel2_shuffle.o : ../PW/pwcom.o
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elphel2_shuffle.o : elph.o
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elphel2_shuffle.o : ../PH/phcom.o
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elphel2_shuffle.o : epwcom.o
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elphon_shuffle.o : ../Modules/io_global.o
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elphon_shuffle.o : ../Modules/ions_base.o
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elphon_shuffle.o : ../Modules/kind.o
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elphon_shuffle.o : ../Modules/mp.o
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elphon_shuffle.o : ../Modules/mp_global.o
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elphon_shuffle.o : ../PW/para.o
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elphon_shuffle.o : ../PW/pwcom.o
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elphon_shuffle.o : elph.o
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elphon_shuffle.o : ../PH/phcom.o
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elphon_shuffle.o : epwcom.o
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elphon_shuffle_wrap.o : ../Modules/control_flags.o
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elphon_shuffle_wrap.o : ../Modules/io_files.o
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elphon_shuffle_wrap.o : ../Modules/io_global.o
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elphon_shuffle_wrap.o : ../Modules/ions_base.o
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elphon_shuffle_wrap.o : ../Modules/kind.o
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elphon_shuffle_wrap.o : ../Modules/mp.o
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elphon_shuffle_wrap.o : ../Modules/mp_global.o
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elphon_shuffle_wrap.o : ../Modules/wavefunctions.o
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elphon_shuffle_wrap.o : ../PW/para.o
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elphon_shuffle_wrap.o : ../PW/pwcom.o
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elphon_shuffle_wrap.o : elph.o
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elphon_shuffle_wrap.o : ../PH/phcom.o
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elphon_shuffle_wrap.o : epwcom.o
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elphsum3.o : ../Modules/control_flags.o
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elphsum3.o : ../Modules/io_global.o
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elphsum3.o : ../Modules/ions_base.o
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elphsum3.o : ../Modules/kind.o
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elphsum3.o : ../PW/para.o
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elphsum3.o : ../PW/pwcom.o
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elphsum3.o : elph.o
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elphsum3.o : ../PH/phcom.o
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elphsum3.o : epwcom.o
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elphsum3_strict.o : ../Modules/control_flags.o
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elphsum3_strict.o : ../Modules/io_global.o
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elphsum3_strict.o : ../Modules/ions_base.o
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elphsum3_strict.o : ../Modules/kind.o
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elphsum3_strict.o : ../PW/para.o
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elphsum3_strict.o : ../PW/pwcom.o
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elphsum3_strict.o : elph.o
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elphsum3_strict.o : ../PH/phcom.o
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elphsum3_strict.o : epwcom.o
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ephbloch2wane.o : ../Modules/control_flags.o
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ephbloch2wane.o : ../Modules/io_global.o
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ephbloch2wane.o : ../Modules/kind.o
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ephbloch2wane.o : ../Modules/mp_global.o
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ephbloch2wane.o : ../PW/para.o
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ephbloch2wane.o : ../PW/pwcom.o
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ephbloch2wane.o : epwcom.o
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ephbloch2wanp.o : ../Modules/control_flags.o
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ephbloch2wanp.o : ../Modules/io_global.o
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ephbloch2wanp.o : ../Modules/kind.o
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ephbloch2wanp.o : ../Modules/mp.o
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ephbloch2wanp.o : ../Modules/mp_global.o
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ephbloch2wanp.o : ../PW/para.o
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ephbloch2wanp.o : ../PW/pwcom.o
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ephbloch2wanp.o : epwcom.o
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ephwan2bloch.o : ../Modules/kind.o
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ephwan2blochp.o : ../Modules/kind.o
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ephwan2blochp.o : elph.o
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ephwan2blochp.o : epwcom.o
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ephwann.o : ../Modules/control_flags.o
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ephwann.o : ../Modules/io_files.o
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ephwann.o : ../Modules/io_global.o
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ephwann.o : ../Modules/ions_base.o
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ephwann.o : ../Modules/kind.o
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ephwann.o : ../Modules/mp.o
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ephwann.o : ../Modules/mp_global.o
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ephwann.o : ../PW/para.o
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ephwann.o : ../PW/pwcom.o
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ephwann.o : elph.o
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ephwann.o : ../PH/phcom.o
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ephwann.o : epwcom.o
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ephwann_shuffle.o : ../Modules/control_flags.o
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ephwann_shuffle.o : ../Modules/io_files.o
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ephwann_shuffle.o : ../Modules/io_global.o
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ephwann_shuffle.o : ../Modules/ions_base.o
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ephwann_shuffle.o : ../Modules/kind.o
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ephwann_shuffle.o : ../Modules/mp.o
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ephwann_shuffle.o : ../Modules/mp_global.o
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ephwann_shuffle.o : ../PW/para.o
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ephwann_shuffle.o : ../PW/pwcom.o
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ephwann_shuffle.o : elph.o
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ephwann_shuffle.o : ../PH/phcom.o
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ephwann_shuffle.o : epwcom.o
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epwcom.o : ../Modules/kind.o
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epwcom.o : ../Modules/parameters.o
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epw.o : epwcom.o
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fermiwindow.o : ../Modules/control_flags.o
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fermiwindow.o : ../Modules/io_global.o
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fermiwindow.o : ../Modules/kind.o
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fermiwindow.o : ../PW/para.o
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fermiwindow.o : ../PW/pwcom.o
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fermiwindow.o : elph.o
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fermiwindow.o : epwcom.o
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gmap_sym.o : ../Modules/cell_base.o
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gmap_sym.o : ../Modules/control_flags.o
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gmap_sym.o : ../Modules/io_global.o
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gmap_sym.o : ../Modules/kind.o
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gmap_sym.o : ../Modules/mp_global.o
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gmap_sym.o : ../PW/para.o
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gmap_sym.o : ../PW/pwcom.o
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hambloch2wan.o : ../Modules/control_flags.o
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hambloch2wan.o : ../Modules/io_global.o
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hambloch2wan.o : ../Modules/kind.o
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hambloch2wan.o : ../Modules/mp.o
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hambloch2wan.o : ../Modules/mp_global.o
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hambloch2wan.o : ../PW/para.o
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hambloch2wan.o : ../PW/pwcom.o
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hamwan2bloch.o : ../Modules/kind.o
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incdrhous.o : ../PH/phcom.o
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kmap_sym.o : ../Modules/io_global.o
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kmap_sym.o : ../Modules/kind.o
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kmap_sym.o : ../Modules/mp.o
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kmap_sym.o : ../Modules/mp_global.o
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kmap_sym.o : ../PW/para.o
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kmap_sym.o : ../PW/pwcom.o
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kmap_sym.o : ../PH/phcom.o
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kpointdivision.o : ../Modules/mp_global.o
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kpointdivision.o : ../PW/para.o
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kpointdivision.o : ../PW/pwcom.o
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kpointdivision.o : elph.o
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kpointdivision.o : ../PH/phcom.o
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ktokpmq.o : ../Modules/control_flags.o
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ktokpmq.o : ../Modules/io_global.o
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ktokpmq.o : ../Modules/kind.o
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ktokpmq.o : ../Modules/mp.o
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ktokpmq.o : ../Modules/mp_global.o
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ktokpmq.o : ../PW/para.o
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ktokpmq.o : ../PW/pwcom.o
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loadkmesh.o : ../Modules/io_global.o
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loadkmesh.o : ../Modules/kind.o
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loadkmesh.o : ../Modules/mp.o
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loadkmesh.o : ../Modules/mp_global.o
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loadkmesh.o : ../PW/para.o
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loadkmesh.o : ../PW/pwcom.o
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loadkmesh.o : elph.o
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loadkmesh.o : ../PH/phcom.o
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loadkmesh.o : epwcom.o
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loadumat.o : ../Modules/control_flags.o
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loadumat.o : ../Modules/io_global.o
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loadumat.o : ../Modules/kind.o
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loadumat.o : ../Modules/mp_global.o
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loadumat.o : ../PW/para.o
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loadumat.o : ../PW/pwcom.o
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loadumat.o : elph.o
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loadumat.o : epwcom.o
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loadumat_nbndfirst.o : ../Modules/control_flags.o
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loadumat_nbndfirst.o : ../Modules/io_global.o
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loadumat_nbndfirst.o : ../Modules/kind.o
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loadumat_nbndfirst.o : ../Modules/mp_global.o
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loadumat_nbndfirst.o : ../PW/para.o
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loadumat_nbndfirst.o : ../PW/pwcom.o
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loadumat_nbndfirst.o : elph.o
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loadumat_nbndfirst.o : ../PH/phcom.o
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newdq.o : ../Modules/ions_base.o
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newdq.o : ../Modules/kind.o
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newdq.o : ../Modules/uspp.o
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newdq.o : ../PW/pwcom.o
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newdq.o : ../PH/phcom.o
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openfilq.o : ../Modules/control_flags.o
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openfilq.o : ../Modules/io_files.o
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openfilq.o : ../Modules/kind.o
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openfilq.o : ../Modules/mp.o
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openfilq.o : ../Modules/mp_global.o
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openfilq.o : ../PW/para.o
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openfilq.o : ../PW/pwcom.o
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openfilq.o : ../PH/phcom.o
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openfilq.o : epwcom.o
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phonon.o : ../Modules/control_flags.o
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phonon.o : ../Modules/io_files.o
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phonon.o : ../Modules/io_global.o
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phonon.o : ../Modules/ions_base.o
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phonon.o : ../Modules/kind.o
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phonon.o : ../Modules/mp.o
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phonon.o : ../Modules/parser.o
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phonon.o : ../Modules/version.o
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phonon.o : ../PW/para.o
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phonon.o : ../PW/pwcom.o
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phonon.o : ../PH/phcom.o
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phq_init.o : ../Modules/atom.o
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phq_init.o : ../Modules/constants.o
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phq_init.o : ../Modules/io_files.o
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phq_init.o : ../Modules/io_global.o
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phq_init.o : ../Modules/ions_base.o
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phq_init.o : ../Modules/kind.o
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phq_init.o : ../Modules/uspp.o
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phq_init.o : ../Modules/wavefunctions.o
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phq_init.o : ../PW/pwcom.o
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phq_init.o : ../PH/phcom.o
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phq_readin.o : ../Modules/check_stop.o
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phq_readin.o : ../Modules/control_flags.o
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phq_readin.o : ../Modules/io_files.o
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phq_readin.o : ../Modules/io_global.o
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phq_readin.o : ../Modules/ions_base.o
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phq_readin.o : ../Modules/kind.o
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phq_readin.o : ../Modules/mp.o
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phq_readin.o : ../PW/para.o
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phq_readin.o : ../PW/pwcom.o
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phq_readin.o : ../PH/phcom.o
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phq_readin.o : epwcom.o
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phq_setup.o : ../Modules/atom.o
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phq_setup.o : ../Modules/constants.o
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phq_setup.o : ../Modules/control_flags.o
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phq_setup.o : ../Modules/io_global.o
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phq_setup.o : ../Modules/ions_base.o
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phq_setup.o : ../Modules/kind.o
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phq_setup.o : ../PW/pwcom.o
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phq_setup.o : ../PH/phcom.o
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phq_summary.o : ../Modules/atom.o
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phq_summary.o : ../Modules/control_flags.o
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phq_summary.o : ../Modules/io_global.o
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phq_summary.o : ../Modules/ions_base.o
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phq_summary.o : ../Modules/uspp.o
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phq_summary.o : ../PW/pwcom.o
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phq_summary.o : ../PH/phcom.o
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phqscf.o : ../Modules/check_stop.o
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phqscf.o : ../Modules/io_global.o
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phqscf.o : ../Modules/kind.o
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phqscf.o : ../PW/para.o
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phqscf.o : ../PW/pwcom.o
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phqscf.o : ../PH/phcom.o
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poolgather.o : ../Modules/kind.o
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poolgather.o : ../Modules/mp.o
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poolgather.o : ../Modules/mp_global.o
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poolgather.o : ../PW/para.o
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print_clock_epw.o : ../Modules/io_global.o
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print_clock_epw.o : ../Modules/kind.o
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print_clock_epw.o : ../PW/pwcom.o
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print_clock_epw.o : ../PH/phcom.o
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print_clock_epw.o : epwcom.o
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psidspsi.o : ../Modules/ions_base.o
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psidspsi.o : ../Modules/kind.o
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psidspsi.o : ../Modules/uspp.o
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psidspsi.o : ../Modules/wavefunctions.o
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psidspsi.o : ../PW/pwcom.o
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psidspsi.o : ../PH/phcom.o
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psymdvscf.o : ../Modules/kind.o
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psymdvscf.o : ../PW/para.o
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psymdvscf.o : ../PW/pwcom.o
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psymdvscf.o : ../PH/phcom.o
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punch_plot_e.o : ../Modules/io_global.o
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punch_plot_e.o : ../Modules/ions_base.o
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punch_plot_e.o : ../Modules/kind.o
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punch_plot_e.o : ../PW/para.o
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punch_plot_e.o : ../PW/pwcom.o
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punch_plot_e.o : ../PH/phcom.o
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punch_plot_ph.o : ../Modules/io_global.o
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punch_plot_ph.o : ../Modules/ions_base.o
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punch_plot_ph.o : ../Modules/kind.o
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punch_plot_ph.o : ../PW/para.o
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punch_plot_ph.o : ../PW/pwcom.o
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punch_plot_ph.o : ../PH/phcom.o
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||||
pw2wanepw.o : ../Modules/fft_base.o
|
||||
pw2wanepw.o : ../Modules/wannier.o
|
||||
q2qstar_ph.o : ../Modules/kind.o
|
||||
q_points.o : ../Modules/cell_base.o
|
||||
q_points.o : ../Modules/io_global.o
|
||||
q_points.o : ../Modules/kind.o
|
||||
q_points.o : ../PW/pwcom.o
|
||||
q_points.o : ../PH/phcom.o
|
||||
random_matrix.o : ../Modules/kind.o
|
||||
readdvscf.o : ../Modules/io_files.o
|
||||
readdvscf.o : ../Modules/kind.o
|
||||
readdvscf.o : ../Modules/mp_global.o
|
||||
readdvscf.o : ../PW/para.o
|
||||
readdvscf.o : ../PW/pwcom.o
|
||||
readdvscf.o : ../PH/phcom.o
|
||||
readgmap.o : ../Modules/io_files.o
|
||||
readgmap.o : ../Modules/io_global.o
|
||||
readgmap.o : ../Modules/kind.o
|
||||
readgmap.o : ../Modules/mp.o
|
||||
readgmap.o : ../Modules/mp_global.o
|
||||
readgmap.o : ../PW/para.o
|
||||
readgmap.o : ../PW/pwcom.o
|
||||
readgmap.o : elph.o
|
||||
readgmap.o : ../PH/phcom.o
|
||||
readigk.o : ../Modules/io_files.o
|
||||
readigk.o : ../Modules/mp_global.o
|
||||
readigk.o : ../PW/para.o
|
||||
readigk.o : ../PW/pwcom.o
|
||||
readmat_shuffle.o : ../Modules/cell_base.o
|
||||
readmat_shuffle.o : ../Modules/io_files.o
|
||||
readmat_shuffle.o : ../Modules/ions_base.o
|
||||
readmat_shuffle.o : ../Modules/kind.o
|
||||
readmat_shuffle.o : elph.o
|
||||
readmat_shuffle2.o : ../Modules/cell_base.o
|
||||
readmat_shuffle2.o : ../Modules/io_files.o
|
||||
readmat_shuffle2.o : ../Modules/ions_base.o
|
||||
readmat_shuffle2.o : ../Modules/kind.o
|
||||
readmat_shuffle2.o : elph.o
|
||||
readwfc.o : ../Modules/io_files.o
|
||||
readwfc.o : ../Modules/kind.o
|
||||
readwfc.o : ../Modules/mp_global.o
|
||||
readwfc.o : ../PW/para.o
|
||||
readwfc.o : ../PW/pwcom.o
|
||||
readwfc.o : ../PH/phcom.o
|
||||
reset_sym.o : ../Modules/control_flags.o
|
||||
reset_sym.o : ../Modules/io_global.o
|
||||
reset_sym.o : ../Modules/ions_base.o
|
||||
reset_sym.o : ../Modules/kind.o
|
||||
reset_sym.o : ../PW/pwcom.o
|
||||
reset_sym.o : ../PH/phcom.o
|
||||
rotate_and_add_dyn.o : ../Modules/kind.o
|
||||
rotate_eigenm.o : ../Modules/control_flags.o
|
||||
rotate_eigenm.o : ../Modules/io_global.o
|
||||
rotate_eigenm.o : ../Modules/ions_base.o
|
||||
rotate_eigenm.o : ../Modules/kind.o
|
||||
rotate_eigenm.o : ../PW/pwcom.o
|
||||
rotate_eigenm.o : elph.o
|
||||
rotate_eigenm.o : ../PH/phcom.o
|
||||
rotate_epmat.o : ../Modules/control_flags.o
|
||||
rotate_epmat.o : ../Modules/io_global.o
|
||||
rotate_epmat.o : ../Modules/ions_base.o
|
||||
rotate_epmat.o : ../Modules/kind.o
|
||||
rotate_epmat.o : ../PW/pwcom.o
|
||||
rotate_epmat.o : elph.o
|
||||
rotate_epmat.o : ../PH/phcom.o
|
||||
rwepmatw.o : ../Modules/kind.o
|
||||
rwepmatw.o : ../Modules/mp.o
|
||||
rwepmatw.o : ../PW/para.o
|
||||
rwepmatwp.o : ../Modules/kind.o
|
||||
rwepmatwp.o : ../Modules/mp.o
|
||||
rwepmatwp.o : ../PW/para.o
|
||||
selfen_elec.o : ../Modules/cell_base.o
|
||||
selfen_elec.o : ../Modules/io_global.o
|
||||
selfen_elec.o : ../Modules/kind.o
|
||||
selfen_elec.o : ../Modules/mp.o
|
||||
selfen_elec.o : ../PW/para.o
|
||||
selfen_elec.o : ../PW/pwcom.o
|
||||
selfen_elec.o : elph.o
|
||||
selfen_elec.o : ../PH/phcom.o
|
||||
selfen_elec.o : epwcom.o
|
||||
selfen_phon.o : ../Modules/cell_base.o
|
||||
selfen_phon.o : ../Modules/io_global.o
|
||||
selfen_phon.o : ../Modules/kind.o
|
||||
selfen_phon.o : ../Modules/mp.o
|
||||
selfen_phon.o : ../PW/para.o
|
||||
selfen_phon.o : ../PW/pwcom.o
|
||||
selfen_phon.o : elph.o
|
||||
selfen_phon.o : ../PH/phcom.o
|
||||
selfen_phon.o : epwcom.o
|
||||
selfen_phon.o : a2f.o
|
||||
set_drhoc.o : ../Modules/atom.o
|
||||
set_drhoc.o : ../Modules/ions_base.o
|
||||
set_drhoc.o : ../Modules/kind.o
|
||||
set_drhoc.o : ../Modules/parameters.o
|
||||
set_drhoc.o : ../PW/pwcom.o
|
||||
set_drhoc.o : ../PH/phcom.o
|
||||
set_irr.o : ../Modules/constants.o
|
||||
set_irr.o : ../Modules/io_global.o
|
||||
set_irr.o : ../Modules/kind.o
|
||||
set_irr.o : ../Modules/mp.o
|
||||
set_irr_mode.o : ../Modules/constants.o
|
||||
set_irr_mode.o : ../Modules/kind.o
|
||||
set_irr_nosym.o : ../Modules/io_global.o
|
||||
set_irr_nosym.o : ../Modules/kind.o
|
||||
setlocq.o : ../Modules/constants.o
|
||||
setlocq.o : ../Modules/kind.o
|
||||
setphases.o : ../Modules/control_flags.o
|
||||
setphases.o : ../Modules/io_global.o
|
||||
setphases.o : ../Modules/ions_base.o
|
||||
setphases.o : ../Modules/kind.o
|
||||
setphases.o : ../Modules/mp.o
|
||||
setphases.o : ../Modules/mp_global.o
|
||||
setphases.o : ../Modules/random_numbers.o
|
||||
setphases.o : ../Modules/wavefunctions.o
|
||||
setphases.o : ../PW/pwcom.o
|
||||
setphases.o : ../PH/phcom.o
|
||||
setphases.o : ../PH/davcio_drho.o
|
||||
setphases.o : epwcom.o
|
||||
setqmod.o : ../Modules/kind.o
|
||||
setup_dgc.o : ../Modules/functionals.o
|
||||
setup_dgc.o : ../Modules/kind.o
|
||||
setup_dgc.o : ../PW/pwcom.o
|
||||
setup_dgc.o : ../PH/phcom.o
|
||||
smallgq.o : ../Modules/kind.o
|
||||
solve_e.o : ../Modules/check_stop.o
|
||||
solve_e.o : ../Modules/control_flags.o
|
||||
solve_e.o : ../Modules/io_files.o
|
||||
solve_e.o : ../Modules/io_global.o
|
||||
solve_e.o : ../Modules/ions_base.o
|
||||
solve_e.o : ../Modules/kind.o
|
||||
solve_e.o : ../Modules/uspp.o
|
||||
solve_e.o : ../Modules/wavefunctions.o
|
||||
solve_e.o : ../PW/becmod.o
|
||||
solve_e.o : ../PW/pwcom.o
|
||||
solve_e.o : ../PH/phcom.o
|
||||
spectral_func.o : ../Modules/cell_base.o
|
||||
spectral_func.o : ../Modules/io_global.o
|
||||
spectral_func.o : ../Modules/kind.o
|
||||
spectral_func.o : ../Modules/mp.o
|
||||
spectral_func.o : ../PW/para.o
|
||||
spectral_func.o : ../PW/pwcom.o
|
||||
spectral_func.o : elph.o
|
||||
spectral_func.o : ../PH/phcom.o
|
||||
spectral_func.o : epwcom.o
|
||||
star_q.o : ../Modules/io_global.o
|
||||
star_q.o : ../Modules/kind.o
|
||||
star_q2.o : ../Modules/io_global.o
|
||||
star_q2.o : ../Modules/kind.o
|
||||
star_q3.o : ../Modules/io_global.o
|
||||
star_q3.o : ../Modules/kind.o
|
||||
stop_epw.o : ../Modules/kind.o
|
||||
stop_epw.o : ../Modules/mp.o
|
||||
stop_epw.o : ../Modules/parallel_include.o
|
||||
stop_epw.o : ../PW/para.o
|
||||
stop_epw.o : ../PW/pwcom.o
|
||||
stop_epw.o : ../PH/phcom.o
|
||||
stop_epw.o : epwcom.o
|
||||
sym_def.o : ../Modules/kind.o
|
||||
sym_def.o : ../PW/pwcom.o
|
||||
sym_def.o : ../PH/phcom.o
|
||||
symdvscf.o : ../Modules/kind.o
|
||||
symdvscf.o : ../PW/pwcom.o
|
||||
symdvscf.o : ../PH/phcom.o
|
||||
symdyn_munu.o : ../Modules/kind.o
|
||||
symdynph_gq.o : ../Modules/constants.o
|
||||
symdynph_gq.o : ../Modules/kind.o
|
||||
wannierize.o : ../Modules/io_files.o
|
||||
wigner_seitz.o : ../Modules/cell_base.o
|
||||
wigner_seitz.o : ../Modules/kind.o
|
||||
wigner_seitz2.o : ../Modules/cell_base.o
|
||||
wigner_seitz2.o : ../Modules/kind.o
|
||||
|
|
@ -0,0 +1,340 @@
|
|||
GNU GENERAL PUBLIC LICENSE
|
||||
Version 2, June 1991
|
||||
|
||||
Copyright (C) 1989, 1991 Free Software Foundation, Inc.
|
||||
59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
|
||||
Everyone is permitted to copy and distribute verbatim copies
|
||||
of this license document, but changing it is not allowed.
|
||||
|
||||
Preamble
|
||||
|
||||
The licenses for most software are designed to take away your
|
||||
freedom to share and change it. By contrast, the GNU General Public
|
||||
License is intended to guarantee your freedom to share and change free
|
||||
software--to make sure the software is free for all its users. This
|
||||
General Public License applies to most of the Free Software
|
||||
Foundation's software and to any other program whose authors commit to
|
||||
using it. (Some other Free Software Foundation software is covered by
|
||||
the GNU Library General Public License instead.) You can apply it to
|
||||
your programs, too.
|
||||
|
||||
When we speak of free software, we are referring to freedom, not
|
||||
price. Our General Public Licenses are designed to make sure that you
|
||||
have the freedom to distribute copies of free software (and charge for
|
||||
this service if you wish), that you receive source code or can get it
|
||||
if you want it, that you can change the software or use pieces of it
|
||||
in new free programs; and that you know you can do these things.
|
||||
|
||||
To protect your rights, we need to make restrictions that forbid
|
||||
anyone to deny you these rights or to ask you to surrender the rights.
|
||||
These restrictions translate to certain responsibilities for you if you
|
||||
distribute copies of the software, or if you modify it.
|
||||
|
||||
For example, if you distribute copies of such a program, whether
|
||||
gratis or for a fee, you must give the recipients all the rights that
|
||||
you have. You must make sure that they, too, receive or can get the
|
||||
source code. And you must show them these terms so they know their
|
||||
rights.
|
||||
|
||||
We protect your rights with two steps: (1) copyright the software, and
|
||||
(2) offer you this license which gives you legal permission to copy,
|
||||
distribute and/or modify the software.
|
||||
|
||||
Also, for each author's protection and ours, we want to make certain
|
||||
that everyone understands that there is no warranty for this free
|
||||
software. If the software is modified by someone else and passed on, we
|
||||
want its recipients to know that what they have is not the original, so
|
||||
that any problems introduced by others will not reflect on the original
|
||||
authors' reputations.
|
||||
|
||||
Finally, any free program is threatened constantly by software
|
||||
patents. We wish to avoid the danger that redistributors of a free
|
||||
program will individually obtain patent licenses, in effect making the
|
||||
program proprietary. To prevent this, we have made it clear that any
|
||||
patent must be licensed for everyone's free use or not licensed at all.
|
||||
|
||||
The precise terms and conditions for copying, distribution and
|
||||
modification follow.
|
||||
|
||||
GNU GENERAL PUBLIC LICENSE
|
||||
TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
|
||||
|
||||
0. This License applies to any program or other work which contains
|
||||
a notice placed by the copyright holder saying it may be distributed
|
||||
under the terms of this General Public License. The "Program", below,
|
||||
refers to any such program or work, and a "work based on the Program"
|
||||
means either the Program or any derivative work under copyright law:
|
||||
that is to say, a work containing the Program or a portion of it,
|
||||
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|
||||
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|
||||
the term "modification".) Each licensee is addressed as "you".
|
||||
|
||||
Activities other than copying, distribution and modification are not
|
||||
covered by this License; they are outside its scope. The act of
|
||||
running the Program is not restricted, and the output from the Program
|
||||
is covered only if its contents constitute a work based on the
|
||||
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|
||||
Whether that is true depends on what the Program does.
|
||||
|
||||
1. You may copy and distribute verbatim copies of the Program's
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
and give any other recipients of the Program a copy of this License
|
||||
along with the Program.
|
||||
|
||||
You may charge a fee for the physical act of transferring a copy, and
|
||||
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|
||||
|
||||
2. You may modify your copy or copies of the Program or any portion
|
||||
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|
||||
distribute such modifications or work under the terms of Section 1
|
||||
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|
||||
|
||||
a) You must cause the modified files to carry prominent notices
|
||||
stating that you changed the files and the date of any change.
|
||||
|
||||
b) You must cause any work that you distribute or publish, that in
|
||||
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|
||||
part thereof, to be licensed as a whole at no charge to all third
|
||||
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|
||||
|
||||
c) If the modified program normally reads commands interactively
|
||||
when run, you must cause it, when started running for such
|
||||
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|
||||
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|
||||
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|
||||
a warranty) and that users may redistribute the program under
|
||||
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|
||||
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|
||||
does not normally print such an announcement, your work based on
|
||||
the Program is not required to print an announcement.)
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||||
|
||||
These requirements apply to the modified work as a whole. If
|
||||
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|
||||
and can be reasonably considered independent and separate works in
|
||||
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|
||||
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|
||||
distribute the same sections as part of a whole which is a work based
|
||||
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|
||||
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|
||||
entire whole, and thus to each and every part regardless of who wrote it.
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||||
|
||||
Thus, it is not the intent of this section to claim rights or contest
|
||||
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|
||||
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|
||||
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||||
|
||||
In addition, mere aggregation of another work not based on the Program
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||||
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|
||||
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|
||||
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||||
|
||||
3. You may copy and distribute the Program (or a work based on it,
|
||||
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||||
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||||
|
||||
a) Accompany it with the complete corresponding machine-readable
|
||||
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||||
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||||
|
||||
b) Accompany it with a written offer, valid for at least three
|
||||
years, to give any third party, for a charge no more than your
|
||||
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|
||||
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|
||||
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|
||||
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||||
|
||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
integrity of the free software distribution system, which is
|
||||
implemented by public license practices. Many people have made
|
||||
generous contributions to the wide range of software distributed
|
||||
through that system in reliance on consistent application of that
|
||||
system; it is up to the author/donor to decide if he or she is willing
|
||||
to distribute software through any other system and a licensee cannot
|
||||
impose that choice.
|
||||
|
||||
This section is intended to make thoroughly clear what is believed to
|
||||
be a consequence of the rest of this License.
|
||||
|
||||
8. If the distribution and/or use of the Program is restricted in
|
||||
certain countries either by patents or by copyrighted interfaces, the
|
||||
original copyright holder who places the Program under this License
|
||||
may add an explicit geographical distribution limitation excluding
|
||||
those countries, so that distribution is permitted only in or among
|
||||
countries not thus excluded. In such case, this License incorporates
|
||||
the limitation as if written in the body of this License.
|
||||
|
||||
9. The Free Software Foundation may publish revised and/or new versions
|
||||
of the General Public License from time to time. Such new versions will
|
||||
be similar in spirit to the present version, but may differ in detail to
|
||||
address new problems or concerns.
|
||||
|
||||
Each version is given a distinguishing version number. If the Program
|
||||
specifies a version number of this License which applies to it and "any
|
||||
later version", you have the option of following the terms and conditions
|
||||
either of that version or of any later version published by the Free
|
||||
Software Foundation. If the Program does not specify a version number of
|
||||
this License, you may choose any version ever published by the Free Software
|
||||
Foundation.
|
||||
|
||||
10. If you wish to incorporate parts of the Program into other free
|
||||
programs whose distribution conditions are different, write to the author
|
||||
to ask for permission. For software which is copyrighted by the Free
|
||||
Software Foundation, write to the Free Software Foundation; we sometimes
|
||||
make exceptions for this. Our decision will be guided by the two goals
|
||||
of preserving the free status of all derivatives of our free software and
|
||||
of promoting the sharing and reuse of software generally.
|
||||
|
||||
NO WARRANTY
|
||||
|
||||
11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY
|
||||
FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN
|
||||
OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES
|
||||
PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED
|
||||
OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
|
||||
MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS
|
||||
TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE
|
||||
PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING,
|
||||
REPAIR OR CORRECTION.
|
||||
|
||||
12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
|
||||
WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR
|
||||
REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES,
|
||||
INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING
|
||||
OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED
|
||||
TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY
|
||||
YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER
|
||||
PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE
|
||||
POSSIBILITY OF SUCH DAMAGES.
|
||||
|
||||
END OF TERMS AND CONDITIONS
|
||||
|
||||
How to Apply These Terms to Your New Programs
|
||||
|
||||
If you develop a new program, and you want it to be of the greatest
|
||||
possible use to the public, the best way to achieve this is to make it
|
||||
free software which everyone can redistribute and change under these terms.
|
||||
|
||||
To do so, attach the following notices to the program. It is safest
|
||||
to attach them to the start of each source file to most effectively
|
||||
convey the exclusion of warranty; and each file should have at least
|
||||
the "copyright" line and a pointer to where the full notice is found.
|
||||
|
||||
<one line to give the program's name and a brief idea of what it does.>
|
||||
Copyright (C) <year> <name of author>
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 2 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program; if not, write to the Free Software
|
||||
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
|
||||
|
||||
|
||||
Also add information on how to contact you by electronic and paper mail.
|
||||
|
||||
If the program is interactive, make it output a short notice like this
|
||||
when it starts in an interactive mode:
|
||||
|
||||
Gnomovision version 69, Copyright (C) year name of author
|
||||
Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
|
||||
This is free software, and you are welcome to redistribute it
|
||||
under certain conditions; type `show c' for details.
|
||||
|
||||
The hypothetical commands `show w' and `show c' should show the appropriate
|
||||
parts of the General Public License. Of course, the commands you use may
|
||||
be called something other than `show w' and `show c'; they could even be
|
||||
mouse-clicks or menu items--whatever suits your program.
|
||||
|
||||
You should also get your employer (if you work as a programmer) or your
|
||||
school, if any, to sign a "copyright disclaimer" for the program, if
|
||||
necessary. Here is a sample; alter the names:
|
||||
|
||||
Yoyodyne, Inc., hereby disclaims all copyright interest in the program
|
||||
`Gnomovision' (which makes passes at compilers) written by James Hacker.
|
||||
|
||||
<signature of Ty Coon>, 1 April 1989
|
||||
Ty Coon, President of Vice
|
||||
|
||||
This General Public License does not permit incorporating your program into
|
||||
proprietary programs. If your program is a subroutine library, you may
|
||||
consider it more useful to permit linking proprietary applications with the
|
||||
library. If this is what you want to do, use the GNU Library General
|
||||
Public License instead of this License.
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
|
||||
default: epw
|
||||
|
||||
all: epw
|
||||
|
||||
epw:
|
||||
(cd src ; make )
|
||||
(cd bin ; ln -fs ../src/epw.x . )
|
||||
|
||||
clean:
|
||||
cd src ; rm -f *.o *.mod *~
|
||||
|
||||
release:
|
||||
cd ../ ; cp -r EPW EPW-release; cd EPW-release ; \
|
||||
rm -f src/*.o src/*.mod src/*.F90 src/*~ ; \
|
||||
rm bin/*.x ; \
|
||||
rm -rf examples/*/epw/out/* examples/*/epw/tmp/* \
|
||||
examples/*/phonons/out/* examples/*/phonons/tmp/* \
|
||||
examples/*/phonons/save/* ; \
|
||||
rm -rf .svn */.svn */*/*.svn */*/*/*.svn */*/*/*/*.svn
|
||||
cd .. ; tar cfz EPW/EPW-release.tgz EPW-release ; \
|
||||
rm -rf EPW-release ; cd EPW
|
||||
|
||||
|
|
@ -0,0 +1,67 @@
|
|||
``:oss/
|
||||
`.+s+. .+ys--yh+ `./ss+.
|
||||
-sh//yy+` +yy +yy -+h+-oyy
|
||||
-yh- .oyy/.-sh. .syo-.:sy- /yh
|
||||
`.-.` `yh+ -oyyyo. `/syys: oys `.`
|
||||
`/+ssys+-` `sh+ ` oys` .:osyo`
|
||||
-yh- ./syyooyo` .sys+/oyo--yh/
|
||||
`yy+ .-:-. `-/+/:` -sh-
|
||||
/yh. oys
|
||||
``..---hho---------` .---------..` `.-----.` -hd+---.
|
||||
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
|
||||
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
|
||||
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
|
||||
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
|
||||
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
|
||||
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
|
||||
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
|
||||
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
|
||||
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
|
||||
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
|
||||
-yh- ```````````````` ````````` `` `` oys
|
||||
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
|
||||
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
|
||||
|
||||
EPW v4 is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Please also consider citing the EPW papers:
|
||||
1) F. Giustino, M. L. Cohen, and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
||||
2) S. Ponc\'e, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Comm. (2016) [to be submitted]
|
||||
|
||||
The software tree of EPW v4 is composed of
|
||||
/bin ==> Contains the epw.x soft link to the EPW executable.
|
||||
/examples ==> Contains a lists of examples that are connected to the tutorials. The
|
||||
tutorials can be found at http://epw.org.uk/Documentation/Tutorial
|
||||
/src ==> Contains all the EPW source files.
|
||||
/tests ==> Small tests useful for debugging and checking if the code works. Those tests are used
|
||||
by the test farm. Do not expect physically relevant results out of it.
|
||||
|
||||
Installation
|
||||
------------
|
||||
To compile the code you first need to issue ./configure in /espresso.
|
||||
Indeed EPW rely on the make.sys file created by QE.
|
||||
Then you can run ./make inside espresso/EPW.
|
||||
|
||||
EPW dedicated website and forum
|
||||
-------------------------------
|
||||
EPW has a dedicated website that you can access at http://epw.org.uk/
|
||||
|
||||
If you have any questions, please use the forum at http://epw.freefo.org/index.php
|
||||
|
||||
Initial release inside Quantum ESPRESSO
|
||||
---------------------------------------
|
||||
SP, ERM, CV, FG, 1 March 2016
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,74 @@
|
|||
--
|
||||
&inputepw
|
||||
prefix = 'diam'
|
||||
amass(1) = 12.01078
|
||||
outdir = './'
|
||||
|
||||
iverbosity = 0
|
||||
|
||||
elph = .true.
|
||||
epbwrite = .true.
|
||||
epbread = .false.
|
||||
|
||||
epwwrite = .true.
|
||||
epwread = .false.
|
||||
|
||||
nbndsub = 4
|
||||
nbndskip = 0
|
||||
|
||||
wannierize = .true.
|
||||
num_iter = 300
|
||||
iprint = 2
|
||||
dis_win_max = 12
|
||||
dis_froz_max= 7
|
||||
proj(1) = 'f=0,0,0:l=-3'
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
elecselfen = .false.
|
||||
phonselfen = .true.
|
||||
a2f = .false.
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 1.36056981 ! eV
|
||||
eptemp = 300 ! K (same as PRB 76, 165108)
|
||||
degaussw = 0.1 ! eV
|
||||
|
||||
dvscf_dir = '../phonons/save'
|
||||
filukk = './diam.ukk'
|
||||
filqf = 'meshes/path.dat'
|
||||
nkf1 = 50
|
||||
nkf2 = 50
|
||||
nkf3 = 50
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
/
|
||||
16 cartesian
|
||||
0.0000000 0.0000000 0.0000000 0.0092593
|
||||
-0.1666667 0.1666667 -0.1666667 0.0740741
|
||||
-0.3333333 0.3333333 -0.3333333 0.0740741
|
||||
0.5000000 -0.5000000 0.5000000 0.0370370
|
||||
0.0000000 0.3333333 0.0000000 0.0555556
|
||||
-0.1666667 0.5000000 -0.1666667 0.2222222
|
||||
0.6666667 -0.3333333 0.6666667 0.2222222
|
||||
0.5000000 -0.1666667 0.5000000 0.2222222
|
||||
0.3333333 0.0000000 0.3333333 0.1111111
|
||||
0.0000000 0.6666667 0.0000000 0.0555556
|
||||
0.8333333 -0.1666667 0.8333333 0.2222222
|
||||
0.6666667 0.0000000 0.6666667 0.1111111
|
||||
0.0000000 -1.0000000 0.0000000 0.0277778
|
||||
0.6666667 -0.3333333 1.0000000 0.2222222
|
||||
0.5000000 -0.1666667 0.8333333 0.2222222
|
||||
-0.3333333 -1.0000000 0.0000000 0.1111111
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
--
|
||||
&inputepw
|
||||
prefix = 'diam'
|
||||
amass(1) = 12.01078
|
||||
outdir = './'
|
||||
|
||||
iverbosity = 0
|
||||
|
||||
elph = .true.
|
||||
epbwrite = .true.
|
||||
epbread = .false.
|
||||
|
||||
epwwrite = .true.
|
||||
epwread = .false.
|
||||
|
||||
efermi_read = .true.
|
||||
fermi_energy = 13.209862
|
||||
|
||||
nbndsub = 4
|
||||
nbndskip = 0
|
||||
|
||||
wannierize = .true.
|
||||
num_iter = 300
|
||||
iprint = 2
|
||||
dis_win_max = 12
|
||||
dis_froz_max= 7
|
||||
proj(1) = 'f=0,0,0:l=-3'
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
elecselfen = .true.
|
||||
phonselfen = .fasle.
|
||||
a2f = .false.
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 1.36056981 ! eV
|
||||
eptemp = 300 ! K (same as PRB 76, 165108)
|
||||
degaussw = 0.1 ! eV
|
||||
|
||||
dvscf_dir = '../phonons/save'
|
||||
filukk = './diam.ukk'
|
||||
filkf = 'meshes/path.dat'
|
||||
nqf1 = 50
|
||||
nqf2 = 50
|
||||
nqf3 = 50
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
/
|
||||
16 cartesian
|
||||
0.0000000 0.0000000 0.0000000 0.0092593
|
||||
-0.1666667 0.1666667 -0.1666667 0.0740741
|
||||
-0.3333333 0.3333333 -0.3333333 0.0740741
|
||||
0.5000000 -0.5000000 0.5000000 0.0370370
|
||||
0.0000000 0.3333333 0.0000000 0.0555556
|
||||
-0.1666667 0.5000000 -0.1666667 0.2222222
|
||||
0.6666667 -0.3333333 0.6666667 0.2222222
|
||||
0.5000000 -0.1666667 0.5000000 0.2222222
|
||||
0.3333333 0.0000000 0.3333333 0.1111111
|
||||
0.0000000 0.6666667 0.0000000 0.0555556
|
||||
0.8333333 -0.1666667 0.8333333 0.2222222
|
||||
0.6666667 0.0000000 0.6666667 0.1111111
|
||||
0.0000000 -1.0000000 0.0000000 0.0277778
|
||||
0.6666667 -0.3333333 1.0000000 0.2222222
|
||||
0.5000000 -0.1666667 0.8333333 0.2222222
|
||||
-0.3333333 -1.0000000 0.0000000 0.1111111
|
||||
|
|
@ -0,0 +1,82 @@
|
|||
--
|
||||
&inputepw
|
||||
prefix = 'diam'
|
||||
amass(1) = 12.01078
|
||||
outdir = './'
|
||||
|
||||
iverbosity = 0
|
||||
|
||||
elph = .true.
|
||||
epbwrite = .false. !.true.
|
||||
epbread = .true. ! .false.
|
||||
|
||||
epwwrite = .false. ! .true.
|
||||
epwread = .true. ! .false.
|
||||
|
||||
efermi_read = .true.
|
||||
fermi_energy = 13.209862
|
||||
|
||||
nbndsub = 4
|
||||
nbndskip = 0
|
||||
|
||||
wannierize = .false. ! .true.
|
||||
num_iter = 300
|
||||
iprint = 2
|
||||
dis_win_max = 12
|
||||
dis_froz_max= 7
|
||||
proj(1) = 'f=0,0,0:l=-3'
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
elecselfen = .true.
|
||||
phonselfen = .fasle.
|
||||
a2f = .false.
|
||||
|
||||
specfun = .true.
|
||||
wmin_specfun = -4
|
||||
wmax_specfun = 1
|
||||
nw_specfun = 500
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 1.36056981 ! eV
|
||||
eptemp = 0.01 ! K (same as PRB 76, 165108)
|
||||
degaussw = 0.1 ! eV
|
||||
|
||||
dvscf_dir = '../phonons/save'
|
||||
filukk = './diam.ukk'
|
||||
filkf = 'meshes/path2.dat'
|
||||
nqf1 = 50
|
||||
nqf2 = 50
|
||||
nqf3 = 50
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
/
|
||||
16 cartesian
|
||||
0.0000000 0.0000000 0.0000000 0.0092593
|
||||
-0.1666667 0.1666667 -0.1666667 0.0740741
|
||||
-0.3333333 0.3333333 -0.3333333 0.0740741
|
||||
0.5000000 -0.5000000 0.5000000 0.0370370
|
||||
0.0000000 0.3333333 0.0000000 0.0555556
|
||||
-0.1666667 0.5000000 -0.1666667 0.2222222
|
||||
0.6666667 -0.3333333 0.6666667 0.2222222
|
||||
0.5000000 -0.1666667 0.5000000 0.2222222
|
||||
0.3333333 0.0000000 0.3333333 0.1111111
|
||||
0.0000000 0.6666667 0.0000000 0.0555556
|
||||
0.8333333 -0.1666667 0.8333333 0.2222222
|
||||
0.6666667 0.0000000 0.6666667 0.1111111
|
||||
0.0000000 -1.0000000 0.0000000 0.0277778
|
||||
0.6666667 -0.3333333 1.0000000 0.2222222
|
||||
0.5000000 -0.1666667 0.8333333 0.2222222
|
||||
-0.3333333 -1.0000000 0.0000000 0.1111111
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
#
|
||||
# 14/07/2015 Samuel Ponce
|
||||
#
|
||||
import numpy as np
|
||||
|
||||
i=0
|
||||
for ii in np.arange(0.5,0.0,-1.0/200):
|
||||
print str(ii)+' 0.0 0.0 '+str(1.0/201)
|
||||
i +=1
|
||||
|
||||
for ii in np.arange(0.0,0.5+1.0/200,1.0/200):
|
||||
print str(ii)+' '+str(ii)+' 0.0 '+str(1.0/201)
|
||||
i +=1
|
||||
|
||||
print i
|
||||
|
|
@ -0,0 +1,202 @@
|
|||
201 crystal
|
||||
0.5 0.0 0.0 0.00497512437811
|
||||
0.495 0.0 0.0 0.00497512437811
|
||||
0.49 0.0 0.0 0.00497512437811
|
||||
0.485 0.0 0.0 0.00497512437811
|
||||
0.48 0.0 0.0 0.00497512437811
|
||||
0.475 0.0 0.0 0.00497512437811
|
||||
0.47 0.0 0.0 0.00497512437811
|
||||
0.465 0.0 0.0 0.00497512437811
|
||||
0.46 0.0 0.0 0.00497512437811
|
||||
0.455 0.0 0.0 0.00497512437811
|
||||
0.45 0.0 0.0 0.00497512437811
|
||||
0.445 0.0 0.0 0.00497512437811
|
||||
0.44 0.0 0.0 0.00497512437811
|
||||
0.435 0.0 0.0 0.00497512437811
|
||||
0.43 0.0 0.0 0.00497512437811
|
||||
0.425 0.0 0.0 0.00497512437811
|
||||
0.42 0.0 0.0 0.00497512437811
|
||||
0.415 0.0 0.0 0.00497512437811
|
||||
0.41 0.0 0.0 0.00497512437811
|
||||
0.405 0.0 0.0 0.00497512437811
|
||||
0.4 0.0 0.0 0.00497512437811
|
||||
0.395 0.0 0.0 0.00497512437811
|
||||
0.39 0.0 0.0 0.00497512437811
|
||||
0.385 0.0 0.0 0.00497512437811
|
||||
0.38 0.0 0.0 0.00497512437811
|
||||
0.375 0.0 0.0 0.00497512437811
|
||||
0.37 0.0 0.0 0.00497512437811
|
||||
0.365 0.0 0.0 0.00497512437811
|
||||
0.36 0.0 0.0 0.00497512437811
|
||||
0.355 0.0 0.0 0.00497512437811
|
||||
0.35 0.0 0.0 0.00497512437811
|
||||
0.345 0.0 0.0 0.00497512437811
|
||||
0.34 0.0 0.0 0.00497512437811
|
||||
0.335 0.0 0.0 0.00497512437811
|
||||
0.33 0.0 0.0 0.00497512437811
|
||||
0.325 0.0 0.0 0.00497512437811
|
||||
0.32 0.0 0.0 0.00497512437811
|
||||
0.315 0.0 0.0 0.00497512437811
|
||||
0.31 0.0 0.0 0.00497512437811
|
||||
0.305 0.0 0.0 0.00497512437811
|
||||
0.3 0.0 0.0 0.00497512437811
|
||||
0.295 0.0 0.0 0.00497512437811
|
||||
0.29 0.0 0.0 0.00497512437811
|
||||
0.285 0.0 0.0 0.00497512437811
|
||||
0.28 0.0 0.0 0.00497512437811
|
||||
0.275 0.0 0.0 0.00497512437811
|
||||
0.27 0.0 0.0 0.00497512437811
|
||||
0.265 0.0 0.0 0.00497512437811
|
||||
0.26 0.0 0.0 0.00497512437811
|
||||
0.255 0.0 0.0 0.00497512437811
|
||||
0.25 0.0 0.0 0.00497512437811
|
||||
0.245 0.0 0.0 0.00497512437811
|
||||
0.24 0.0 0.0 0.00497512437811
|
||||
0.235 0.0 0.0 0.00497512437811
|
||||
0.23 0.0 0.0 0.00497512437811
|
||||
0.225 0.0 0.0 0.00497512437811
|
||||
0.22 0.0 0.0 0.00497512437811
|
||||
0.215 0.0 0.0 0.00497512437811
|
||||
0.21 0.0 0.0 0.00497512437811
|
||||
0.205 0.0 0.0 0.00497512437811
|
||||
0.2 0.0 0.0 0.00497512437811
|
||||
0.195 0.0 0.0 0.00497512437811
|
||||
0.19 0.0 0.0 0.00497512437811
|
||||
0.185 0.0 0.0 0.00497512437811
|
||||
0.18 0.0 0.0 0.00497512437811
|
||||
0.175 0.0 0.0 0.00497512437811
|
||||
0.17 0.0 0.0 0.00497512437811
|
||||
0.165 0.0 0.0 0.00497512437811
|
||||
0.16 0.0 0.0 0.00497512437811
|
||||
0.155 0.0 0.0 0.00497512437811
|
||||
0.15 0.0 0.0 0.00497512437811
|
||||
0.145 0.0 0.0 0.00497512437811
|
||||
0.14 0.0 0.0 0.00497512437811
|
||||
0.135 0.0 0.0 0.00497512437811
|
||||
0.13 0.0 0.0 0.00497512437811
|
||||
0.125 0.0 0.0 0.00497512437811
|
||||
0.12 0.0 0.0 0.00497512437811
|
||||
0.115 0.0 0.0 0.00497512437811
|
||||
0.11 0.0 0.0 0.00497512437811
|
||||
0.105 0.0 0.0 0.00497512437811
|
||||
0.1 0.0 0.0 0.00497512437811
|
||||
0.095 0.0 0.0 0.00497512437811
|
||||
0.09 0.0 0.0 0.00497512437811
|
||||
0.085 0.0 0.0 0.00497512437811
|
||||
0.08 0.0 0.0 0.00497512437811
|
||||
0.075 0.0 0.0 0.00497512437811
|
||||
0.07 0.0 0.0 0.00497512437811
|
||||
0.065 0.0 0.0 0.00497512437811
|
||||
0.06 0.0 0.0 0.00497512437811
|
||||
0.055 0.0 0.0 0.00497512437811
|
||||
0.05 0.0 0.0 0.00497512437811
|
||||
0.045 0.0 0.0 0.00497512437811
|
||||
0.04 0.0 0.0 0.00497512437811
|
||||
0.035 0.0 0.0 0.00497512437811
|
||||
0.03 0.0 0.0 0.00497512437811
|
||||
0.025 0.0 0.0 0.00497512437811
|
||||
0.02 0.0 0.0 0.00497512437811
|
||||
0.015 0.0 0.0 0.00497512437811
|
||||
0.01 0.0 0.0 0.00497512437811
|
||||
0.005 0.0 0.0 0.00497512437811
|
||||
0.0 0.0 0.0 0.00497512437811
|
||||
0.005 0.005 0.0 0.00497512437811
|
||||
0.01 0.01 0.0 0.00497512437811
|
||||
0.015 0.015 0.0 0.00497512437811
|
||||
0.02 0.02 0.0 0.00497512437811
|
||||
0.025 0.025 0.0 0.00497512437811
|
||||
0.03 0.03 0.0 0.00497512437811
|
||||
0.035 0.035 0.0 0.00497512437811
|
||||
0.04 0.04 0.0 0.00497512437811
|
||||
0.045 0.045 0.0 0.00497512437811
|
||||
0.05 0.05 0.0 0.00497512437811
|
||||
0.055 0.055 0.0 0.00497512437811
|
||||
0.06 0.06 0.0 0.00497512437811
|
||||
0.065 0.065 0.0 0.00497512437811
|
||||
0.07 0.07 0.0 0.00497512437811
|
||||
0.075 0.075 0.0 0.00497512437811
|
||||
0.08 0.08 0.0 0.00497512437811
|
||||
0.085 0.085 0.0 0.00497512437811
|
||||
0.09 0.09 0.0 0.00497512437811
|
||||
0.095 0.095 0.0 0.00497512437811
|
||||
0.1 0.1 0.0 0.00497512437811
|
||||
0.105 0.105 0.0 0.00497512437811
|
||||
0.11 0.11 0.0 0.00497512437811
|
||||
0.115 0.115 0.0 0.00497512437811
|
||||
0.12 0.12 0.0 0.00497512437811
|
||||
0.125 0.125 0.0 0.00497512437811
|
||||
0.13 0.13 0.0 0.00497512437811
|
||||
0.135 0.135 0.0 0.00497512437811
|
||||
0.14 0.14 0.0 0.00497512437811
|
||||
0.145 0.145 0.0 0.00497512437811
|
||||
0.15 0.15 0.0 0.00497512437811
|
||||
0.155 0.155 0.0 0.00497512437811
|
||||
0.16 0.16 0.0 0.00497512437811
|
||||
0.165 0.165 0.0 0.00497512437811
|
||||
0.17 0.17 0.0 0.00497512437811
|
||||
0.175 0.175 0.0 0.00497512437811
|
||||
0.18 0.18 0.0 0.00497512437811
|
||||
0.185 0.185 0.0 0.00497512437811
|
||||
0.19 0.19 0.0 0.00497512437811
|
||||
0.195 0.195 0.0 0.00497512437811
|
||||
0.2 0.2 0.0 0.00497512437811
|
||||
0.205 0.205 0.0 0.00497512437811
|
||||
0.21 0.21 0.0 0.00497512437811
|
||||
0.215 0.215 0.0 0.00497512437811
|
||||
0.22 0.22 0.0 0.00497512437811
|
||||
0.225 0.225 0.0 0.00497512437811
|
||||
0.23 0.23 0.0 0.00497512437811
|
||||
0.235 0.235 0.0 0.00497512437811
|
||||
0.24 0.24 0.0 0.00497512437811
|
||||
0.245 0.245 0.0 0.00497512437811
|
||||
0.25 0.25 0.0 0.00497512437811
|
||||
0.255 0.255 0.0 0.00497512437811
|
||||
0.26 0.26 0.0 0.00497512437811
|
||||
0.265 0.265 0.0 0.00497512437811
|
||||
0.27 0.27 0.0 0.00497512437811
|
||||
0.275 0.275 0.0 0.00497512437811
|
||||
0.28 0.28 0.0 0.00497512437811
|
||||
0.285 0.285 0.0 0.00497512437811
|
||||
0.29 0.29 0.0 0.00497512437811
|
||||
0.295 0.295 0.0 0.00497512437811
|
||||
0.3 0.3 0.0 0.00497512437811
|
||||
0.305 0.305 0.0 0.00497512437811
|
||||
0.31 0.31 0.0 0.00497512437811
|
||||
0.315 0.315 0.0 0.00497512437811
|
||||
0.32 0.32 0.0 0.00497512437811
|
||||
0.325 0.325 0.0 0.00497512437811
|
||||
0.33 0.33 0.0 0.00497512437811
|
||||
0.335 0.335 0.0 0.00497512437811
|
||||
0.34 0.34 0.0 0.00497512437811
|
||||
0.345 0.345 0.0 0.00497512437811
|
||||
0.35 0.35 0.0 0.00497512437811
|
||||
0.355 0.355 0.0 0.00497512437811
|
||||
0.36 0.36 0.0 0.00497512437811
|
||||
0.365 0.365 0.0 0.00497512437811
|
||||
0.37 0.37 0.0 0.00497512437811
|
||||
0.375 0.375 0.0 0.00497512437811
|
||||
0.38 0.38 0.0 0.00497512437811
|
||||
0.385 0.385 0.0 0.00497512437811
|
||||
0.39 0.39 0.0 0.00497512437811
|
||||
0.395 0.395 0.0 0.00497512437811
|
||||
0.4 0.4 0.0 0.00497512437811
|
||||
0.405 0.405 0.0 0.00497512437811
|
||||
0.41 0.41 0.0 0.00497512437811
|
||||
0.415 0.415 0.0 0.00497512437811
|
||||
0.42 0.42 0.0 0.00497512437811
|
||||
0.425 0.425 0.0 0.00497512437811
|
||||
0.43 0.43 0.0 0.00497512437811
|
||||
0.435 0.435 0.0 0.00497512437811
|
||||
0.44 0.44 0.0 0.00497512437811
|
||||
0.445 0.445 0.0 0.00497512437811
|
||||
0.45 0.45 0.0 0.00497512437811
|
||||
0.455 0.455 0.0 0.00497512437811
|
||||
0.46 0.46 0.0 0.00497512437811
|
||||
0.465 0.465 0.0 0.00497512437811
|
||||
0.47 0.47 0.0 0.00497512437811
|
||||
0.475 0.475 0.0 0.00497512437811
|
||||
0.48 0.48 0.0 0.00497512437811
|
||||
0.485 0.485 0.0 0.00497512437811
|
||||
0.49 0.49 0.0 0.00497512437811
|
||||
0.495 0.495 0.0 0.00497512437811
|
||||
0.5 0.5 0.0 0.00497512437811
|
||||
|
|
@ -0,0 +1,246 @@
|
|||
&control
|
||||
calculation = 'nscf'
|
||||
prefix = 'diam'
|
||||
pseudo_dir = '../pp/'
|
||||
outdir = './'
|
||||
/
|
||||
&system
|
||||
ibrav = 2
|
||||
celldm(1) = 6.64245
|
||||
nat = 2
|
||||
ntyp = 1
|
||||
ecutwfc = 60
|
||||
occupations = 'smearing'
|
||||
smearing = 'mp'
|
||||
degauss = 0.02
|
||||
nbnd = 4
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 12.01078 C_3.98148.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
C 0.00 0.00 0.00
|
||||
C 0.25 0.25 0.25
|
||||
K_POINTS crystal
|
||||
216
|
||||
0.0000000000000 0.0000000000000 0.0000000000000 4.629630e-03
|
||||
0.0000000000000 0.0000000000000 0.1666666666667 4.629630e-03
|
||||
0.0000000000000 0.0000000000000 0.3333333333333 4.629630e-03
|
||||
0.0000000000000 0.0000000000000 0.5000000000000 4.629630e-03
|
||||
0.0000000000000 0.0000000000000 0.6666666666667 4.629630e-03
|
||||
0.0000000000000 0.0000000000000 0.8333333333333 4.629630e-03
|
||||
0.0000000000000 0.1666666666667 0.0000000000000 4.629630e-03
|
||||
0.0000000000000 0.1666666666667 0.1666666666667 4.629630e-03
|
||||
0.0000000000000 0.1666666666667 0.3333333333333 4.629630e-03
|
||||
0.0000000000000 0.1666666666667 0.5000000000000 4.629630e-03
|
||||
0.0000000000000 0.1666666666667 0.6666666666667 4.629630e-03
|
||||
0.0000000000000 0.1666666666667 0.8333333333333 4.629630e-03
|
||||
0.0000000000000 0.3333333333333 0.0000000000000 4.629630e-03
|
||||
0.0000000000000 0.3333333333333 0.1666666666667 4.629630e-03
|
||||
0.0000000000000 0.3333333333333 0.3333333333333 4.629630e-03
|
||||
0.0000000000000 0.3333333333333 0.5000000000000 4.629630e-03
|
||||
0.0000000000000 0.3333333333333 0.6666666666667 4.629630e-03
|
||||
0.0000000000000 0.3333333333333 0.8333333333333 4.629630e-03
|
||||
0.0000000000000 0.5000000000000 0.0000000000000 4.629630e-03
|
||||
0.0000000000000 0.5000000000000 0.1666666666667 4.629630e-03
|
||||
0.0000000000000 0.5000000000000 0.3333333333333 4.629630e-03
|
||||
0.0000000000000 0.5000000000000 0.5000000000000 4.629630e-03
|
||||
0.0000000000000 0.5000000000000 0.6666666666667 4.629630e-03
|
||||
0.0000000000000 0.5000000000000 0.8333333333333 4.629630e-03
|
||||
0.0000000000000 0.6666666666667 0.0000000000000 4.629630e-03
|
||||
0.0000000000000 0.6666666666667 0.1666666666667 4.629630e-03
|
||||
0.0000000000000 0.6666666666667 0.3333333333333 4.629630e-03
|
||||
0.0000000000000 0.6666666666667 0.5000000000000 4.629630e-03
|
||||
0.0000000000000 0.6666666666667 0.6666666666667 4.629630e-03
|
||||
0.0000000000000 0.6666666666667 0.8333333333333 4.629630e-03
|
||||
0.0000000000000 0.8333333333333 0.0000000000000 4.629630e-03
|
||||
0.0000000000000 0.8333333333333 0.1666666666667 4.629630e-03
|
||||
0.0000000000000 0.8333333333333 0.3333333333333 4.629630e-03
|
||||
0.0000000000000 0.8333333333333 0.5000000000000 4.629630e-03
|
||||
0.0000000000000 0.8333333333333 0.6666666666667 4.629630e-03
|
||||
0.0000000000000 0.8333333333333 0.8333333333333 4.629630e-03
|
||||
0.1666666666667 0.0000000000000 0.0000000000000 4.629630e-03
|
||||
0.1666666666667 0.0000000000000 0.1666666666667 4.629630e-03
|
||||
0.1666666666667 0.0000000000000 0.3333333333333 4.629630e-03
|
||||
0.1666666666667 0.0000000000000 0.5000000000000 4.629630e-03
|
||||
0.1666666666667 0.0000000000000 0.6666666666667 4.629630e-03
|
||||
0.1666666666667 0.0000000000000 0.8333333333333 4.629630e-03
|
||||
0.1666666666667 0.1666666666667 0.0000000000000 4.629630e-03
|
||||
0.1666666666667 0.1666666666667 0.1666666666667 4.629630e-03
|
||||
0.1666666666667 0.1666666666667 0.3333333333333 4.629630e-03
|
||||
0.1666666666667 0.1666666666667 0.5000000000000 4.629630e-03
|
||||
0.1666666666667 0.1666666666667 0.6666666666667 4.629630e-03
|
||||
0.1666666666667 0.1666666666667 0.8333333333333 4.629630e-03
|
||||
0.1666666666667 0.3333333333333 0.0000000000000 4.629630e-03
|
||||
0.1666666666667 0.3333333333333 0.1666666666667 4.629630e-03
|
||||
0.1666666666667 0.3333333333333 0.3333333333333 4.629630e-03
|
||||
0.1666666666667 0.3333333333333 0.5000000000000 4.629630e-03
|
||||
0.1666666666667 0.3333333333333 0.6666666666667 4.629630e-03
|
||||
0.1666666666667 0.3333333333333 0.8333333333333 4.629630e-03
|
||||
0.1666666666667 0.5000000000000 0.0000000000000 4.629630e-03
|
||||
0.1666666666667 0.5000000000000 0.1666666666667 4.629630e-03
|
||||
0.1666666666667 0.5000000000000 0.3333333333333 4.629630e-03
|
||||
0.1666666666667 0.5000000000000 0.5000000000000 4.629630e-03
|
||||
0.1666666666667 0.5000000000000 0.6666666666667 4.629630e-03
|
||||
0.1666666666667 0.5000000000000 0.8333333333333 4.629630e-03
|
||||
0.1666666666667 0.6666666666667 0.0000000000000 4.629630e-03
|
||||
0.1666666666667 0.6666666666667 0.1666666666667 4.629630e-03
|
||||
0.1666666666667 0.6666666666667 0.3333333333333 4.629630e-03
|
||||
0.1666666666667 0.6666666666667 0.5000000000000 4.629630e-03
|
||||
0.1666666666667 0.6666666666667 0.6666666666667 4.629630e-03
|
||||
0.1666666666667 0.6666666666667 0.8333333333333 4.629630e-03
|
||||
0.1666666666667 0.8333333333333 0.0000000000000 4.629630e-03
|
||||
0.1666666666667 0.8333333333333 0.1666666666667 4.629630e-03
|
||||
0.1666666666667 0.8333333333333 0.3333333333333 4.629630e-03
|
||||
0.1666666666667 0.8333333333333 0.5000000000000 4.629630e-03
|
||||
0.1666666666667 0.8333333333333 0.6666666666667 4.629630e-03
|
||||
0.1666666666667 0.8333333333333 0.8333333333333 4.629630e-03
|
||||
0.3333333333333 0.0000000000000 0.0000000000000 4.629630e-03
|
||||
0.3333333333333 0.0000000000000 0.1666666666667 4.629630e-03
|
||||
0.3333333333333 0.0000000000000 0.3333333333333 4.629630e-03
|
||||
0.3333333333333 0.0000000000000 0.5000000000000 4.629630e-03
|
||||
0.3333333333333 0.0000000000000 0.6666666666667 4.629630e-03
|
||||
0.3333333333333 0.0000000000000 0.8333333333333 4.629630e-03
|
||||
0.3333333333333 0.1666666666667 0.0000000000000 4.629630e-03
|
||||
0.3333333333333 0.1666666666667 0.1666666666667 4.629630e-03
|
||||
0.3333333333333 0.1666666666667 0.3333333333333 4.629630e-03
|
||||
0.3333333333333 0.1666666666667 0.5000000000000 4.629630e-03
|
||||
0.3333333333333 0.1666666666667 0.6666666666667 4.629630e-03
|
||||
0.3333333333333 0.1666666666667 0.8333333333333 4.629630e-03
|
||||
0.3333333333333 0.3333333333333 0.0000000000000 4.629630e-03
|
||||
0.3333333333333 0.3333333333333 0.1666666666667 4.629630e-03
|
||||
0.3333333333333 0.3333333333333 0.3333333333333 4.629630e-03
|
||||
0.3333333333333 0.3333333333333 0.5000000000000 4.629630e-03
|
||||
0.3333333333333 0.3333333333333 0.6666666666667 4.629630e-03
|
||||
0.3333333333333 0.3333333333333 0.8333333333333 4.629630e-03
|
||||
0.3333333333333 0.5000000000000 0.0000000000000 4.629630e-03
|
||||
0.3333333333333 0.5000000000000 0.1666666666667 4.629630e-03
|
||||
0.3333333333333 0.5000000000000 0.3333333333333 4.629630e-03
|
||||
0.3333333333333 0.5000000000000 0.5000000000000 4.629630e-03
|
||||
0.3333333333333 0.5000000000000 0.6666666666667 4.629630e-03
|
||||
0.3333333333333 0.5000000000000 0.8333333333333 4.629630e-03
|
||||
0.3333333333333 0.6666666666667 0.0000000000000 4.629630e-03
|
||||
0.3333333333333 0.6666666666667 0.1666666666667 4.629630e-03
|
||||
0.3333333333333 0.6666666666667 0.3333333333333 4.629630e-03
|
||||
0.3333333333333 0.6666666666667 0.5000000000000 4.629630e-03
|
||||
0.3333333333333 0.6666666666667 0.6666666666667 4.629630e-03
|
||||
0.3333333333333 0.6666666666667 0.8333333333333 4.629630e-03
|
||||
0.3333333333333 0.8333333333333 0.0000000000000 4.629630e-03
|
||||
0.3333333333333 0.8333333333333 0.1666666666667 4.629630e-03
|
||||
0.3333333333333 0.8333333333333 0.3333333333333 4.629630e-03
|
||||
0.3333333333333 0.8333333333333 0.5000000000000 4.629630e-03
|
||||
0.3333333333333 0.8333333333333 0.6666666666667 4.629630e-03
|
||||
0.3333333333333 0.8333333333333 0.8333333333333 4.629630e-03
|
||||
0.5000000000000 0.0000000000000 0.0000000000000 4.629630e-03
|
||||
0.5000000000000 0.0000000000000 0.1666666666667 4.629630e-03
|
||||
0.5000000000000 0.0000000000000 0.3333333333333 4.629630e-03
|
||||
0.5000000000000 0.0000000000000 0.5000000000000 4.629630e-03
|
||||
0.5000000000000 0.0000000000000 0.6666666666667 4.629630e-03
|
||||
0.5000000000000 0.0000000000000 0.8333333333333 4.629630e-03
|
||||
0.5000000000000 0.1666666666667 0.0000000000000 4.629630e-03
|
||||
0.5000000000000 0.1666666666667 0.1666666666667 4.629630e-03
|
||||
0.5000000000000 0.1666666666667 0.3333333333333 4.629630e-03
|
||||
0.5000000000000 0.1666666666667 0.5000000000000 4.629630e-03
|
||||
0.5000000000000 0.1666666666667 0.6666666666667 4.629630e-03
|
||||
0.5000000000000 0.1666666666667 0.8333333333333 4.629630e-03
|
||||
0.5000000000000 0.3333333333333 0.0000000000000 4.629630e-03
|
||||
0.5000000000000 0.3333333333333 0.1666666666667 4.629630e-03
|
||||
0.5000000000000 0.3333333333333 0.3333333333333 4.629630e-03
|
||||
0.5000000000000 0.3333333333333 0.5000000000000 4.629630e-03
|
||||
0.5000000000000 0.3333333333333 0.6666666666667 4.629630e-03
|
||||
0.5000000000000 0.3333333333333 0.8333333333333 4.629630e-03
|
||||
0.5000000000000 0.5000000000000 0.0000000000000 4.629630e-03
|
||||
0.5000000000000 0.5000000000000 0.1666666666667 4.629630e-03
|
||||
0.5000000000000 0.5000000000000 0.3333333333333 4.629630e-03
|
||||
0.5000000000000 0.5000000000000 0.5000000000000 4.629630e-03
|
||||
0.5000000000000 0.5000000000000 0.6666666666667 4.629630e-03
|
||||
0.5000000000000 0.5000000000000 0.8333333333333 4.629630e-03
|
||||
0.5000000000000 0.6666666666667 0.0000000000000 4.629630e-03
|
||||
0.5000000000000 0.6666666666667 0.1666666666667 4.629630e-03
|
||||
0.5000000000000 0.6666666666667 0.3333333333333 4.629630e-03
|
||||
0.5000000000000 0.6666666666667 0.5000000000000 4.629630e-03
|
||||
0.5000000000000 0.6666666666667 0.6666666666667 4.629630e-03
|
||||
0.5000000000000 0.6666666666667 0.8333333333333 4.629630e-03
|
||||
0.5000000000000 0.8333333333333 0.0000000000000 4.629630e-03
|
||||
0.5000000000000 0.8333333333333 0.1666666666667 4.629630e-03
|
||||
0.5000000000000 0.8333333333333 0.3333333333333 4.629630e-03
|
||||
0.5000000000000 0.8333333333333 0.5000000000000 4.629630e-03
|
||||
0.5000000000000 0.8333333333333 0.6666666666667 4.629630e-03
|
||||
0.5000000000000 0.8333333333333 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.0000000000000 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.0000000000000 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.0000000000000 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.0000000000000 0.5000000000000 4.629630e-03
|
||||
0.6666666666667 0.0000000000000 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.0000000000000 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.1666666666667 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.1666666666667 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.1666666666667 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.1666666666667 0.5000000000000 4.629630e-03
|
||||
0.6666666666667 0.1666666666667 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.1666666666667 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.3333333333333 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.3333333333333 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.3333333333333 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.3333333333333 0.5000000000000 4.629630e-03
|
||||
0.6666666666667 0.3333333333333 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.3333333333333 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.5000000000000 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.5000000000000 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.5000000000000 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.8333333333333 4.629630e-03
|
||||
|
||||
|
|
@ -0,0 +1,282 @@
|
|||
|
||||
#Spatial decay of Hamiltonian in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.345520263462613
|
||||
2.48550378627406 0.137905116972870
|
||||
2.48550378627406 0.137905117431274
|
||||
2.48550378627406 0.137905117068425
|
||||
2.48550378627406 0.137905117811118
|
||||
2.48550378627406 0.137905117629126
|
||||
2.48550378627406 0.137905117428451
|
||||
2.48550378627406 0.137905117428451
|
||||
2.48550378627406 0.137905117629126
|
||||
2.48550378627406 0.137905117811118
|
||||
2.48550378627406 0.137905117068425
|
||||
2.48550378627406 0.137905117431274
|
||||
2.48550378627406 0.137905116972870
|
||||
3.51503316387846 2.427150731568880E-003
|
||||
3.51503316387846 2.427151166204500E-003
|
||||
3.51503316387846 2.427151049069772E-003
|
||||
3.51503316387846 2.427151049069772E-003
|
||||
3.51503316387846 2.427151166204500E-003
|
||||
3.51503316387846 2.427150731568880E-003
|
||||
4.30501884023149 5.073935461783343E-003
|
||||
4.30501884023149 5.073935298906015E-003
|
||||
4.30501884023149 5.073934636226980E-003
|
||||
4.30501884023149 5.073935601268134E-003
|
||||
4.30501884023149 5.073934670740661E-003
|
||||
4.30501884023149 5.073935323417262E-003
|
||||
4.30501884023149 5.073935522270948E-003
|
||||
4.30501884023149 5.073935151184723E-003
|
||||
4.30501884023149 5.073935879806816E-003
|
||||
4.30501884023149 5.073935802333764E-003
|
||||
4.30501884023149 5.073935560086350E-003
|
||||
4.30501884023149 5.073935039312765E-003
|
||||
4.30501884023149 5.073935039312765E-003
|
||||
4.30501884023149 5.073935560086350E-003
|
||||
4.30501884023149 5.073935802333764E-003
|
||||
4.30501884023149 5.073935879806816E-003
|
||||
4.30501884023149 5.073935151184723E-003
|
||||
4.30501884023149 5.073935522270948E-003
|
||||
4.30501884023149 5.073935323417262E-003
|
||||
4.30501884023149 5.073934670740661E-003
|
||||
4.30501884023149 5.073935601268134E-003
|
||||
4.30501884023149 5.073934636226980E-003
|
||||
4.30501884023149 5.073935298906015E-003
|
||||
4.30501884023149 5.073935461783343E-003
|
||||
4.97100757254813 1.294009966512182E-002
|
||||
4.97100757254813 1.294010274156977E-002
|
||||
4.97100757254813 1.294010312504985E-002
|
||||
4.97100757254813 1.294009942187729E-002
|
||||
4.97100757254813 1.294010321904559E-002
|
||||
4.97100757254813 1.294009995991544E-002
|
||||
4.97100757254813 1.294009995991544E-002
|
||||
4.97100757254813 1.294010321904559E-002
|
||||
4.97100757254813 1.294009942187729E-002
|
||||
4.97100757254813 1.294010312504985E-002
|
||||
4.97100757254813 1.294010274156977E-002
|
||||
4.97100757254813 1.294009966512182E-002
|
||||
5.55775542444192 4.812569493188443E-004
|
||||
5.55775542444192 4.812568344217471E-004
|
||||
5.55775542444192 4.812569048059213E-004
|
||||
5.55775542444192 4.812568252657899E-004
|
||||
5.55775542444192 4.812569203348804E-004
|
||||
5.55775542444192 4.812567862085191E-004
|
||||
5.55775542444192 4.812571352427370E-004
|
||||
5.55775542444192 4.812568821698405E-004
|
||||
5.55775542444192 4.812569534119974E-004
|
||||
5.55775542444192 4.812569949183075E-004
|
||||
5.55775542444192 4.812569505732186E-004
|
||||
5.55775542444192 4.812570012892318E-004
|
||||
5.55775542444192 4.812570012892318E-004
|
||||
5.55775542444192 4.812569505732186E-004
|
||||
5.55775542444192 4.812569949183075E-004
|
||||
5.55775542444192 4.812569534119974E-004
|
||||
5.55775542444192 4.812568821698405E-004
|
||||
5.55775542444192 4.812571352427370E-004
|
||||
5.55775542444192 4.812567862085191E-004
|
||||
5.55775542444192 4.812569203348804E-004
|
||||
5.55775542444192 4.812568252657899E-004
|
||||
5.55775542444192 4.812569048059213E-004
|
||||
5.55775542444192 4.812568344217471E-004
|
||||
5.55775542444192 4.812569493188443E-004
|
||||
6.08821603012707 5.916458581466205E-004
|
||||
6.08821603012707 5.916458582855918E-004
|
||||
6.08821603012707 5.916457177917944E-004
|
||||
6.08821603012707 5.916456445129813E-004
|
||||
6.08821603012707 5.916456445129796E-004
|
||||
6.08821603012707 5.916457177917979E-004
|
||||
6.08821603012707 5.916458582855909E-004
|
||||
6.08821603012707 5.916458581466227E-004
|
||||
6.57602490119061 4.782038026888959E-004
|
||||
6.57602490119061 4.782006510423167E-004
|
||||
6.57602490119061 4.782038222483117E-004
|
||||
6.57602490119061 4.782005355049251E-004
|
||||
6.57602490119061 4.782007586885381E-004
|
||||
6.57602490119061 4.782006256869277E-004
|
||||
6.57602490119061 4.782040029082972E-004
|
||||
6.57602490119061 4.782007206148272E-004
|
||||
6.57602490119061 4.782038983622826E-004
|
||||
6.57602490119061 4.782007674030587E-004
|
||||
6.57602490119061 4.782007200334545E-004
|
||||
6.57602490119061 4.782008769801678E-004
|
||||
6.57602490119061 4.782039373070038E-004
|
||||
6.57602490119061 4.782006075060705E-004
|
||||
6.57602490119061 4.782039730032984E-004
|
||||
6.57602490119061 4.782038089030238E-004
|
||||
6.57602490119061 4.782006698419507E-004
|
||||
6.57602490119061 4.782038807419031E-004
|
||||
6.57602490119061 4.782039503943913E-004
|
||||
6.57602490119061 4.782006691876882E-004
|
||||
6.57602490119061 4.782039310511229E-004
|
||||
6.57602490119061 4.782008376988504E-004
|
||||
6.57602490119061 4.782039203891076E-004
|
||||
6.57602490119061 4.782037312869736E-004
|
||||
6.57602490119061 4.782037312869736E-004
|
||||
6.57602490119061 4.782039203891076E-004
|
||||
6.57602490119061 4.782008376988504E-004
|
||||
6.57602490119061 4.782039310511229E-004
|
||||
6.57602490119061 4.782006691876882E-004
|
||||
6.57602490119061 4.782039503943913E-004
|
||||
6.57602490119061 4.782038807419031E-004
|
||||
6.57602490119061 4.782006698419507E-004
|
||||
6.57602490119061 4.782038089030238E-004
|
||||
6.57602490119061 4.782039730032984E-004
|
||||
6.57602490119061 4.782006075060705E-004
|
||||
6.57602490119061 4.782039373070038E-004
|
||||
6.57602490119061 4.782008769801678E-004
|
||||
6.57602490119061 4.782007200334545E-004
|
||||
6.57602490119061 4.782007674030587E-004
|
||||
6.57602490119061 4.782038983622826E-004
|
||||
6.57602490119061 4.782007206148272E-004
|
||||
6.57602490119061 4.782040029082972E-004
|
||||
6.57602490119061 4.782006256869277E-004
|
||||
6.57602490119061 4.782007586885381E-004
|
||||
6.57602490119061 4.782005355049251E-004
|
||||
6.57602490119061 4.782038222483117E-004
|
||||
6.57602490119061 4.782006510423167E-004
|
||||
6.57602490119061 4.782038026888959E-004
|
||||
7.03006632775692 1.185319765230399E-004
|
||||
7.03006632775692 1.185320046694260E-004
|
||||
7.03006632775692 1.185320460305831E-004
|
||||
7.03006632775692 1.185320460305831E-004
|
||||
7.03006632775692 1.185320046694260E-004
|
||||
7.03006632775692 1.185319765230399E-004
|
||||
7.45651135882219 1.185319455094320E-004
|
||||
7.45651135882219 2.446549169922716E-003
|
||||
7.45651135882219 2.446542614332053E-003
|
||||
7.45651135882219 1.185319245914274E-004
|
||||
7.45651135882219 1.185319134317486E-004
|
||||
7.45651135882219 2.446542720566245E-003
|
||||
7.45651135882219 1.185319091818006E-004
|
||||
7.45651135882219 1.185319193456975E-004
|
||||
7.45651135882219 1.185318645260521E-004
|
||||
7.45651135882219 1.185319411837912E-004
|
||||
7.45651135882219 1.185319612931520E-004
|
||||
7.45651135882219 1.185319523513395E-004
|
||||
7.45651135882219 1.185318541857491E-004
|
||||
7.45651135882219 1.185318625809786E-004
|
||||
7.45651135882219 1.185318780470877E-004
|
||||
7.45651135882219 2.446549121559321E-003
|
||||
7.45651135882219 2.446542721437111E-003
|
||||
7.45651135882219 2.446549194111845E-003
|
||||
7.45651135882219 2.446549194111845E-003
|
||||
7.45651135882219 2.446542721437111E-003
|
||||
7.45651135882219 2.446549121559321E-003
|
||||
7.45651135882219 1.185318780470877E-004
|
||||
7.45651135882219 1.185318625809786E-004
|
||||
7.45651135882219 1.185318541857491E-004
|
||||
7.45651135882219 1.185319523513395E-004
|
||||
7.45651135882219 1.185319612931520E-004
|
||||
7.45651135882219 1.185319411837912E-004
|
||||
7.45651135882219 1.185318645260521E-004
|
||||
7.45651135882219 1.185319193456975E-004
|
||||
7.45651135882219 1.185319091818006E-004
|
||||
7.45651135882219 2.446542720566245E-003
|
||||
7.45651135882219 1.185319134317486E-004
|
||||
7.45651135882219 1.185319245914274E-004
|
||||
7.45651135882219 2.446542614332053E-003
|
||||
7.45651135882219 2.446549169922716E-003
|
||||
7.45651135882219 1.185319455094320E-004
|
||||
7.85985309759840 1.221768266554024E-004
|
||||
7.85985309759840 1.221768863294889E-004
|
||||
7.85985309759840 1.221768266553893E-004
|
||||
7.85985309759840 1.221769202985373E-004
|
||||
7.85985309759840 1.221769666858832E-004
|
||||
7.85985309759840 1.221769327168573E-004
|
||||
7.85985309759840 1.221769538710932E-004
|
||||
7.85985309759840 1.221769147077733E-004
|
||||
7.85985309759840 1.221768709208412E-004
|
||||
7.85985309759840 1.221768709208507E-004
|
||||
7.85985309759840 1.221769085044400E-004
|
||||
7.85985309759840 1.221769538710999E-004
|
||||
7.85985309759840 1.221769538710999E-004
|
||||
7.85985309759840 1.221769085044395E-004
|
||||
7.85985309759840 1.221768709208516E-004
|
||||
7.85985309759840 1.221768709208429E-004
|
||||
7.85985309759840 1.221769147077738E-004
|
||||
7.85985309759840 1.221769538710932E-004
|
||||
7.85985309759840 1.221769327168551E-004
|
||||
7.85985309759840 1.221769666858841E-004
|
||||
7.85985309759840 1.221769202985356E-004
|
||||
7.85985309759840 1.221768266553898E-004
|
||||
7.85985309759840 1.221768863294880E-004
|
||||
7.85985309759840 1.221768266554006E-004
|
||||
8.24348347407877 1.434755426085160E-004
|
||||
8.24348347407877 1.434755027924317E-004
|
||||
8.24348347407877 1.434755759748156E-004
|
||||
8.24348347407877 1.434755089637510E-004
|
||||
8.24348347407877 1.434754976391121E-004
|
||||
8.24348347407877 1.434755604995969E-004
|
||||
8.24348347407877 1.434755044698745E-004
|
||||
8.24348347407877 1.434755916905944E-004
|
||||
8.24348347407877 1.434755363682027E-004
|
||||
8.24348347407877 1.434755131966102E-004
|
||||
8.24348347407877 1.434755762153616E-004
|
||||
8.24348347407877 1.434755381146311E-004
|
||||
8.24348347407877 1.434755381146329E-004
|
||||
8.24348347407877 1.434755762153607E-004
|
||||
8.24348347407877 1.434755131966115E-004
|
||||
8.24348347407877 1.434755363682040E-004
|
||||
8.24348347407877 1.434755916905934E-004
|
||||
8.24348347407877 1.434755044698766E-004
|
||||
8.24348347407877 1.434755604995982E-004
|
||||
8.24348347407877 1.434754976391132E-004
|
||||
8.24348347407877 1.434755089637506E-004
|
||||
8.24348347407877 1.434755759748152E-004
|
||||
8.24348347407877 1.434755027924343E-004
|
||||
8.24348347407877 1.434755426085177E-004
|
||||
8.61003768046299 5.038714262447389E-005
|
||||
8.61003768046299 5.038712750191078E-005
|
||||
8.61003768046299 5.038709250284407E-005
|
||||
8.61003768046299 5.038712750245960E-005
|
||||
8.61003768046299 5.038709250286229E-005
|
||||
8.61003768046299 5.038714262506022E-005
|
||||
8.61003768046299 5.038714262446044E-005
|
||||
8.61003768046299 5.038709250285101E-005
|
||||
8.61003768046299 5.038712750191447E-005
|
||||
8.61003768046299 5.038704980823496E-005
|
||||
8.61003768046299 5.038704980882498E-005
|
||||
8.61003768046299 5.038704980821956E-005
|
||||
8.61003768046299 5.038704980822173E-005
|
||||
8.61003768046299 5.038704980882542E-005
|
||||
8.61003768046299 5.038704980823366E-005
|
||||
8.61003768046299 5.038712750191598E-005
|
||||
8.61003768046299 5.038709250285275E-005
|
||||
8.61003768046299 5.038714262445762E-005
|
||||
8.61003768046299 5.038714262505632E-005
|
||||
8.61003768046299 5.038709250286402E-005
|
||||
8.61003768046299 5.038712750245960E-005
|
||||
8.61003768046299 5.038709250284277E-005
|
||||
8.61003768046299 5.038712750190926E-005
|
||||
8.61003768046299 5.038714262447584E-005
|
||||
8.96161134677103 6.626986676913821E-005
|
||||
8.96161134677103 6.626980307667154E-005
|
||||
8.96161134677103 6.626986676916878E-005
|
||||
8.96161134677103 6.626980243385089E-005
|
||||
8.96161134677103 6.626987401730642E-005
|
||||
8.96161134677103 6.626987466009996E-005
|
||||
8.96161134677103 6.626992082531923E-005
|
||||
8.96161134677103 6.626995505553939E-005
|
||||
8.96161134677103 6.626990924950385E-005
|
||||
8.96161134677103 6.626990924949952E-005
|
||||
8.96161134677103 6.626995441272242E-005
|
||||
8.96161134677103 6.626992082535826E-005
|
||||
8.96161134677103 6.626992082536260E-005
|
||||
8.96161134677103 6.626995441272156E-005
|
||||
8.96161134677103 6.626990924950168E-005
|
||||
8.96161134677103 6.626990924950689E-005
|
||||
8.96161134677103 6.626995505553874E-005
|
||||
8.96161134677103 6.626992082532270E-005
|
||||
8.96161134677103 6.626987466010213E-005
|
||||
8.96161134677103 6.626987401730598E-005
|
||||
8.96161134677103 6.626980243384916E-005
|
||||
8.96161134677103 6.626986676916705E-005
|
||||
8.96161134677103 6.626980307667197E-005
|
||||
8.96161134677103 6.626986676913907E-005
|
||||
10.5450994916354 6.622920619546880E-005
|
||||
10.5450994916354 6.622920619547010E-005
|
||||
10.5450994916354 6.622920619546490E-005
|
||||
10.5450994916354 6.622920619546490E-005
|
||||
10.5450994916354 6.622920619547010E-005
|
||||
10.5450994916354 6.622920619546880E-005
|
||||
|
|
@ -0,0 +1,282 @@
|
|||
|
||||
#Spatial decay of Dipole in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.189545614201086
|
||||
2.48550378627406 0.189545598178889
|
||||
2.48550378627406 0.189545601560498
|
||||
2.48550378627406 0.189545599558065
|
||||
2.48550378627406 0.189545600814997
|
||||
2.48550378627406 0.189545603449153
|
||||
2.48550378627406 0.189545603593935
|
||||
2.48550378627406 0.189545603593935
|
||||
2.48550378627406 0.189545603449153
|
||||
2.48550378627406 0.189545600814997
|
||||
2.48550378627406 0.189545599558065
|
||||
2.48550378627406 0.189545601560498
|
||||
2.48550378627406 0.189545598178889
|
||||
3.51503316387846 8.705432934690701E-003
|
||||
3.51503316387846 8.705438084477723E-003
|
||||
3.51503316387846 8.705432003233654E-003
|
||||
3.51503316387846 8.705432003233657E-003
|
||||
3.51503316387846 8.705438084477725E-003
|
||||
3.51503316387846 8.705432934690704E-003
|
||||
4.30501884023149 9.141982772365102E-003
|
||||
4.30501884023149 9.141982393756069E-003
|
||||
4.30501884023149 9.141980946606024E-003
|
||||
4.30501884023149 9.141980695073170E-003
|
||||
4.30501884023149 9.141986425251764E-003
|
||||
4.30501884023149 9.141979203819350E-003
|
||||
4.30501884023149 9.141982019735378E-003
|
||||
4.30501884023149 9.141980225526388E-003
|
||||
4.30501884023149 9.141981499735207E-003
|
||||
4.30501884023149 9.141980413509269E-003
|
||||
4.30501884023149 9.141984968511757E-003
|
||||
4.30501884023149 9.141983230832752E-003
|
||||
4.30501884023149 9.141983230832757E-003
|
||||
4.30501884023149 9.141984968511757E-003
|
||||
4.30501884023149 9.141980413509261E-003
|
||||
4.30501884023149 9.141981499735205E-003
|
||||
4.30501884023149 9.141980225526394E-003
|
||||
4.30501884023149 9.141982019735389E-003
|
||||
4.30501884023149 9.141979203819357E-003
|
||||
4.30501884023149 9.141986425251769E-003
|
||||
4.30501884023149 9.141980695073177E-003
|
||||
4.30501884023149 9.141980946606032E-003
|
||||
4.30501884023149 9.141982393756062E-003
|
||||
4.30501884023149 9.141982772365106E-003
|
||||
4.97100757254813 3.745782333594787E-002
|
||||
4.97100757254813 3.745782201957135E-002
|
||||
4.97100757254813 3.745782070899929E-002
|
||||
4.97100757254813 3.745782506879716E-002
|
||||
4.97100757254813 3.745782128478804E-002
|
||||
4.97100757254813 3.745782503070058E-002
|
||||
4.97100757254813 3.745782503070057E-002
|
||||
4.97100757254813 3.745782128478802E-002
|
||||
4.97100757254813 3.745782506879714E-002
|
||||
4.97100757254813 3.745782070899929E-002
|
||||
4.97100757254813 3.745782201957135E-002
|
||||
4.97100757254813 3.745782333594790E-002
|
||||
5.55775542444192 2.417742726923246E-003
|
||||
5.55775542444192 2.417740001595739E-003
|
||||
5.55775542444192 2.417737481808499E-003
|
||||
5.55775542444192 2.417739745921840E-003
|
||||
5.55775542444192 2.417738205026353E-003
|
||||
5.55775542444192 2.417740630822990E-003
|
||||
5.55775542444192 2.417735717181727E-003
|
||||
5.55775542444192 2.417737899459394E-003
|
||||
5.55775542444192 2.417740692907639E-003
|
||||
5.55775542444192 2.417738413098552E-003
|
||||
5.55775542444192 2.417740937587731E-003
|
||||
5.55775542444192 2.417738068145105E-003
|
||||
5.55775542444192 2.417738068145104E-003
|
||||
5.55775542444192 2.417740937587729E-003
|
||||
5.55775542444192 2.417738413098550E-003
|
||||
5.55775542444192 2.417740692907640E-003
|
||||
5.55775542444192 2.417737899459393E-003
|
||||
5.55775542444192 2.417735717181725E-003
|
||||
5.55775542444192 2.417740630822991E-003
|
||||
5.55775542444192 2.417738205026354E-003
|
||||
5.55775542444192 2.417739745921835E-003
|
||||
5.55775542444192 2.417737481808502E-003
|
||||
5.55775542444192 2.417740001595737E-003
|
||||
5.55775542444192 2.417742726923246E-003
|
||||
6.08821603012707 2.009015813226656E-003
|
||||
6.08821603012707 2.009013641854972E-003
|
||||
6.08821603012707 2.009015370927302E-003
|
||||
6.08821603012707 2.009009203367652E-003
|
||||
6.08821603012707 2.009009203367655E-003
|
||||
6.08821603012707 2.009015370927305E-003
|
||||
6.08821603012707 2.009013641854975E-003
|
||||
6.08821603012707 2.009015813226656E-003
|
||||
6.57602490119061 1.554756583673857E-003
|
||||
6.57602490119061 1.554762658534034E-003
|
||||
6.57602490119061 1.554758339887382E-003
|
||||
6.57602490119061 1.554757144326559E-003
|
||||
6.57602490119061 1.554761267160696E-003
|
||||
6.57602490119061 1.554761369307767E-003
|
||||
6.57602490119061 1.554759468424611E-003
|
||||
6.57602490119061 1.554760941381750E-003
|
||||
6.57602490119061 1.554758242810988E-003
|
||||
6.57602490119061 1.554763369682004E-003
|
||||
6.57602490119061 1.554756401248257E-003
|
||||
6.57602490119061 1.554757325992138E-003
|
||||
6.57602490119061 1.554759419481354E-003
|
||||
6.57602490119061 1.554756474314325E-003
|
||||
6.57602490119061 1.554761154371981E-003
|
||||
6.57602490119061 1.554759739298709E-003
|
||||
6.57602490119061 1.554756605055220E-003
|
||||
6.57602490119061 1.554760926609658E-003
|
||||
6.57602490119061 1.554757524061414E-003
|
||||
6.57602490119061 1.554758762933124E-003
|
||||
6.57602490119061 1.554759603423829E-003
|
||||
6.57602490119061 1.554761315186378E-003
|
||||
6.57602490119061 1.554757457056607E-003
|
||||
6.57602490119061 1.554758116535163E-003
|
||||
6.57602490119061 1.554758116535164E-003
|
||||
6.57602490119061 1.554757457056607E-003
|
||||
6.57602490119061 1.554761315186376E-003
|
||||
6.57602490119061 1.554759603423832E-003
|
||||
6.57602490119061 1.554758762933123E-003
|
||||
6.57602490119061 1.554757524061412E-003
|
||||
6.57602490119061 1.554760926609656E-003
|
||||
6.57602490119061 1.554756605055221E-003
|
||||
6.57602490119061 1.554759739298707E-003
|
||||
6.57602490119061 1.554761154371981E-003
|
||||
6.57602490119061 1.554756474314325E-003
|
||||
6.57602490119061 1.554759419481352E-003
|
||||
6.57602490119061 1.554757325992137E-003
|
||||
6.57602490119061 1.554756401248260E-003
|
||||
6.57602490119061 1.554763369682006E-003
|
||||
6.57602490119061 1.554758242810981E-003
|
||||
6.57602490119061 1.554760941381748E-003
|
||||
6.57602490119061 1.554759468424604E-003
|
||||
6.57602490119061 1.554761369307763E-003
|
||||
6.57602490119061 1.554761267160699E-003
|
||||
6.57602490119061 1.554757144326557E-003
|
||||
6.57602490119061 1.554758339887393E-003
|
||||
6.57602490119061 1.554762658534033E-003
|
||||
6.57602490119061 1.554756583673854E-003
|
||||
7.03006632775692 9.432098588552616E-004
|
||||
7.03006632775692 9.432116134373297E-004
|
||||
7.03006632775692 9.432109672930819E-004
|
||||
7.03006632775692 9.432109672930818E-004
|
||||
7.03006632775692 9.432116134373282E-004
|
||||
7.03006632775692 9.432098588552618E-004
|
||||
7.45651135882219 9.432097284945530E-004
|
||||
7.45651135882219 6.978086498408778E-003
|
||||
7.45651135882219 6.978077814930757E-003
|
||||
7.45651135882219 9.432123984769963E-004
|
||||
7.45651135882219 9.432114530981260E-004
|
||||
7.45651135882219 6.978080494608402E-003
|
||||
7.45651135882219 9.432121800692433E-004
|
||||
7.45651135882219 9.432072138091290E-004
|
||||
7.45651135882219 9.432150773881151E-004
|
||||
7.45651135882219 9.432103059617114E-004
|
||||
7.45651135882219 9.432083067328863E-004
|
||||
7.45651135882219 9.432106272504870E-004
|
||||
7.45651135882219 9.432070235770819E-004
|
||||
7.45651135882219 9.432059588163245E-004
|
||||
7.45651135882219 9.432096388037647E-004
|
||||
7.45651135882219 6.978091090950652E-003
|
||||
7.45651135882219 6.978077654344893E-003
|
||||
7.45651135882219 6.978090118703174E-003
|
||||
7.45651135882219 6.978090118703176E-003
|
||||
7.45651135882219 6.978077654344903E-003
|
||||
7.45651135882219 6.978091090950646E-003
|
||||
7.45651135882219 9.432096388037659E-004
|
||||
7.45651135882219 9.432059588163234E-004
|
||||
7.45651135882219 9.432070235770829E-004
|
||||
7.45651135882219 9.432106272504859E-004
|
||||
7.45651135882219 9.432083067328866E-004
|
||||
7.45651135882219 9.432103059617127E-004
|
||||
7.45651135882219 9.432150773881161E-004
|
||||
7.45651135882219 9.432072138091275E-004
|
||||
7.45651135882219 9.432121800692450E-004
|
||||
7.45651135882219 6.978080494608394E-003
|
||||
7.45651135882219 9.432114530981249E-004
|
||||
7.45651135882219 9.432123984769957E-004
|
||||
7.45651135882219 6.978077814930761E-003
|
||||
7.45651135882219 6.978086498408778E-003
|
||||
7.45651135882219 9.432097284945577E-004
|
||||
7.85985309759840 7.533991098317393E-004
|
||||
7.85985309759840 7.533979753540895E-004
|
||||
7.85985309759840 7.533996560168197E-004
|
||||
7.85985309759840 7.533980030587056E-004
|
||||
7.85985309759840 7.533965179096998E-004
|
||||
7.85985309759840 7.533965592389905E-004
|
||||
7.85985309759840 7.533964571510130E-004
|
||||
7.85985309759840 7.533977720720758E-004
|
||||
7.85985309759840 7.534000448724514E-004
|
||||
7.85985309759840 7.534005910579632E-004
|
||||
7.85985309759840 7.533977443676828E-004
|
||||
7.85985309759840 7.533959109656390E-004
|
||||
7.85985309759840 7.533959109656369E-004
|
||||
7.85985309759840 7.533977443676826E-004
|
||||
7.85985309759840 7.534005910579654E-004
|
||||
7.85985309759840 7.534000448724562E-004
|
||||
7.85985309759840 7.533977720720749E-004
|
||||
7.85985309759840 7.533964571510114E-004
|
||||
7.85985309759840 7.533965592389904E-004
|
||||
7.85985309759840 7.533965179097016E-004
|
||||
7.85985309759840 7.533980030587031E-004
|
||||
7.85985309759840 7.533996560168195E-004
|
||||
7.85985309759840 7.533979753540922E-004
|
||||
7.85985309759840 7.533991098317395E-004
|
||||
8.24348347407877 5.465335700782599E-004
|
||||
8.24348347407877 5.465353480403895E-004
|
||||
8.24348347407877 5.465294429971318E-004
|
||||
8.24348347407877 5.465339051232215E-004
|
||||
8.24348347407877 5.465352172488051E-004
|
||||
8.24348347407877 5.465294206218981E-004
|
||||
8.24348347407877 5.465257466654450E-004
|
||||
8.24348347407877 5.465271806013558E-004
|
||||
8.24348347407877 5.465316060621014E-004
|
||||
8.24348347407877 5.465315206422964E-004
|
||||
8.24348347407877 5.465270498099764E-004
|
||||
8.24348347407877 5.465259321375309E-004
|
||||
8.24348347407877 5.465259321375348E-004
|
||||
8.24348347407877 5.465270498099783E-004
|
||||
8.24348347407877 5.465315206422963E-004
|
||||
8.24348347407877 5.465316060620990E-004
|
||||
8.24348347407877 5.465271806013582E-004
|
||||
8.24348347407877 5.465257466654411E-004
|
||||
8.24348347407877 5.465294206218981E-004
|
||||
8.24348347407877 5.465352172488035E-004
|
||||
8.24348347407877 5.465339051232208E-004
|
||||
8.24348347407877 5.465294429971311E-004
|
||||
8.24348347407877 5.465353480403922E-004
|
||||
8.24348347407877 5.465335700782590E-004
|
||||
8.61003768046299 3.232333883634328E-004
|
||||
8.61003768046299 3.232320091601124E-004
|
||||
8.61003768046299 3.232286026068852E-004
|
||||
8.61003768046299 3.232320091599598E-004
|
||||
8.61003768046299 3.232286876535419E-004
|
||||
8.61003768046299 3.232332269864534E-004
|
||||
8.61003768046299 3.232333883635026E-004
|
||||
8.61003768046299 3.232286876542365E-004
|
||||
8.61003768046299 3.232318477834711E-004
|
||||
8.61003768046299 3.232257926552723E-004
|
||||
8.61003768046299 3.232256312784158E-004
|
||||
8.61003768046299 3.232257926552303E-004
|
||||
8.61003768046299 3.232257926552279E-004
|
||||
8.61003768046299 3.232256312784143E-004
|
||||
8.61003768046299 3.232257926552730E-004
|
||||
8.61003768046299 3.232318477834702E-004
|
||||
8.61003768046299 3.232286876542365E-004
|
||||
8.61003768046299 3.232333883634993E-004
|
||||
8.61003768046299 3.232332269864496E-004
|
||||
8.61003768046299 3.232286876535423E-004
|
||||
8.61003768046299 3.232320091599600E-004
|
||||
8.61003768046299 3.232286026068852E-004
|
||||
8.61003768046299 3.232320091601128E-004
|
||||
8.61003768046299 3.232333883634367E-004
|
||||
8.96161134677103 3.125115345356846E-004
|
||||
8.96161134677103 3.125097655688735E-004
|
||||
8.96161134677103 3.125116590191473E-004
|
||||
8.96161134677103 3.125096410852640E-004
|
||||
8.96161134677103 3.125109410719654E-004
|
||||
8.96161134677103 3.125108165884973E-004
|
||||
8.96161134677103 3.125106201543335E-004
|
||||
8.96161134677103 3.125129664449471E-004
|
||||
8.96161134677103 3.125137442966954E-004
|
||||
8.96161134677103 3.125138687797422E-004
|
||||
8.96161134677103 3.125128419617637E-004
|
||||
8.96161134677103 3.125104956705501E-004
|
||||
8.96161134677103 3.125104956705486E-004
|
||||
8.96161134677103 3.125128419617597E-004
|
||||
8.96161134677103 3.125138687797412E-004
|
||||
8.96161134677103 3.125137442966945E-004
|
||||
8.96161134677103 3.125129664449430E-004
|
||||
8.96161134677103 3.125106201543325E-004
|
||||
8.96161134677103 3.125108165884999E-004
|
||||
8.96161134677103 3.125109410719624E-004
|
||||
8.96161134677103 3.125096410852639E-004
|
||||
8.96161134677103 3.125116590191469E-004
|
||||
8.96161134677103 3.125097655688735E-004
|
||||
8.96161134677103 3.125115345356841E-004
|
||||
10.5450994916354 2.187785191023830E-006
|
||||
10.5450994916354 2.187799376658977E-006
|
||||
10.5450994916354 2.187782081756002E-006
|
||||
10.5450994916354 2.187782081751509E-006
|
||||
10.5450994916354 2.187799376663145E-006
|
||||
10.5450994916354 2.187785191017819E-006
|
||||
|
|
@ -0,0 +1,282 @@
|
|||
|
||||
#Spatial decay of Dynamical matrix in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.932961994074073
|
||||
2.48550378627406 4.113238785696537E-002
|
||||
2.48550378627406 4.113238785696525E-002
|
||||
2.48550378627406 0.180635309155235
|
||||
2.48550378627406 0.180635687058770
|
||||
2.48550378627406 0.177971782699041
|
||||
2.48550378627406 4.113238785696512E-002
|
||||
2.48550378627406 4.113238785696512E-002
|
||||
2.48550378627406 0.177971782699041
|
||||
2.48550378627406 0.180635687058770
|
||||
2.48550378627406 0.180635309155235
|
||||
2.48550378627406 4.113238785696525E-002
|
||||
2.48550378627406 4.113238785696537E-002
|
||||
3.51503316387846 5.876587620055944E-003
|
||||
3.51503316387846 5.876587620055686E-003
|
||||
3.51503316387846 8.152033787884719E-003
|
||||
3.51503316387846 8.152033787884719E-003
|
||||
3.51503316387846 5.876587620055686E-003
|
||||
3.51503316387846 5.876587620055944E-003
|
||||
4.30501884023149 3.231641038024768E-003
|
||||
4.30501884023149 4.572420378450383E-003
|
||||
4.30501884023149 6.105241902626947E-003
|
||||
4.30501884023149 5.156854417871449E-003
|
||||
4.30501884023149 7.132451502790413E-003
|
||||
4.30501884023149 3.205965460827027E-003
|
||||
4.30501884023149 4.588169924432669E-003
|
||||
4.30501884023149 8.738618817684172E-003
|
||||
4.30501884023149 5.577932001988360E-003
|
||||
4.30501884023149 8.786114122040041E-003
|
||||
4.30501884023149 6.468401344588774E-003
|
||||
4.30501884023149 7.045349241303844E-003
|
||||
4.30501884023149 7.045349241303844E-003
|
||||
4.30501884023149 6.468401344588774E-003
|
||||
4.30501884023149 8.786114122040041E-003
|
||||
4.30501884023149 5.577932001988360E-003
|
||||
4.30501884023149 8.738618817684172E-003
|
||||
4.30501884023149 4.588169924432669E-003
|
||||
4.30501884023149 3.205965460827027E-003
|
||||
4.30501884023149 7.132451502790413E-003
|
||||
4.30501884023149 5.156854417871449E-003
|
||||
4.30501884023149 6.105241902626947E-003
|
||||
4.30501884023149 4.572420378450383E-003
|
||||
4.30501884023149 3.231641038024768E-003
|
||||
4.97100757254813 3.431680317464988E-003
|
||||
4.97100757254813 4.425189519863733E-003
|
||||
4.97100757254813 6.461835053517846E-003
|
||||
4.97100757254813 6.506851307905876E-003
|
||||
4.97100757254813 6.155315931671901E-003
|
||||
4.97100757254813 4.508285859387125E-003
|
||||
4.97100757254813 4.508285859387125E-003
|
||||
4.97100757254813 6.155315931671901E-003
|
||||
4.97100757254813 6.506851307905876E-003
|
||||
4.97100757254813 6.461835053517846E-003
|
||||
4.97100757254813 4.425189519863733E-003
|
||||
4.97100757254813 3.431680317464988E-003
|
||||
5.55775542444192 4.585928565406227E-003
|
||||
5.55775542444192 3.763901005429927E-003
|
||||
5.55775542444192 4.585426640329481E-003
|
||||
5.55775542444192 3.162240779295250E-003
|
||||
5.55775542444192 4.303381486476899E-003
|
||||
5.55775542444192 3.265931529967146E-003
|
||||
5.55775542444192 4.258358385315864E-003
|
||||
5.55775542444192 5.453818285986839E-003
|
||||
5.55775542444192 3.805298925586098E-003
|
||||
5.55775542444192 3.265931634874152E-003
|
||||
5.55775542444192 5.453396213212706E-003
|
||||
5.55775542444192 3.117984903773519E-003
|
||||
5.55775542444192 3.117984903773519E-003
|
||||
5.55775542444192 5.453396213212706E-003
|
||||
5.55775542444192 3.265931634874152E-003
|
||||
5.55775542444192 3.805298925586098E-003
|
||||
5.55775542444192 5.453818285986839E-003
|
||||
5.55775542444192 4.258358385315864E-003
|
||||
5.55775542444192 3.265931529967146E-003
|
||||
5.55775542444192 4.303381486476899E-003
|
||||
5.55775542444192 3.162240779295250E-003
|
||||
5.55775542444192 4.585426640329481E-003
|
||||
5.55775542444192 3.763901005429927E-003
|
||||
5.55775542444192 4.585928565406227E-003
|
||||
6.08821603012707 2.828889638444483E-003
|
||||
6.08821603012707 3.037967817929009E-003
|
||||
6.08821603012707 4.058746166340793E-003
|
||||
6.08821603012707 4.587667116725672E-003
|
||||
6.08821603012707 4.587667116725672E-003
|
||||
6.08821603012707 4.058746166340793E-003
|
||||
6.08821603012707 3.037967817929009E-003
|
||||
6.08821603012707 2.828889638444483E-003
|
||||
6.57602490119061 1.803708132730330E-003
|
||||
6.57602490119061 3.320844819016408E-003
|
||||
6.57602490119061 1.834773486080391E-003
|
||||
6.57602490119061 2.299165335318301E-003
|
||||
6.57602490119061 3.578803691653717E-003
|
||||
6.57602490119061 2.153866145496367E-003
|
||||
6.57602490119061 1.828393256365138E-003
|
||||
6.57602490119061 3.114689161108337E-003
|
||||
6.57602490119061 1.822595293831403E-003
|
||||
6.57602490119061 3.353668593812452E-003
|
||||
6.57602490119061 3.784349475432143E-003
|
||||
6.57602490119061 3.566329976958742E-003
|
||||
6.57602490119061 3.578160460927662E-003
|
||||
6.57602490119061 2.227835260265743E-003
|
||||
6.57602490119061 3.279383771345575E-003
|
||||
6.57602490119061 3.321600503177724E-003
|
||||
6.57602490119061 2.480091387380759E-003
|
||||
6.57602490119061 3.504778775677838E-003
|
||||
6.57602490119061 3.825973446541628E-003
|
||||
6.57602490119061 2.527085490436686E-003
|
||||
6.57602490119061 2.586865552926419E-003
|
||||
6.57602490119061 2.182455788000245E-003
|
||||
6.57602490119061 1.859736309218857E-003
|
||||
6.57602490119061 3.156329102521882E-003
|
||||
6.57602490119061 3.156329102521882E-003
|
||||
6.57602490119061 1.859736309218857E-003
|
||||
6.57602490119061 2.182455788000245E-003
|
||||
6.57602490119061 2.586865552926419E-003
|
||||
6.57602490119061 2.527085490436686E-003
|
||||
6.57602490119061 3.825973446541628E-003
|
||||
6.57602490119061 3.504778775677838E-003
|
||||
6.57602490119061 2.480091387380759E-003
|
||||
6.57602490119061 3.321600503177724E-003
|
||||
6.57602490119061 3.279383771345575E-003
|
||||
6.57602490119061 2.227835260265743E-003
|
||||
6.57602490119061 3.578160460927662E-003
|
||||
6.57602490119061 3.566329976958742E-003
|
||||
6.57602490119061 3.784349475432143E-003
|
||||
6.57602490119061 3.353668593812452E-003
|
||||
6.57602490119061 1.822595293831403E-003
|
||||
6.57602490119061 3.114689161108337E-003
|
||||
6.57602490119061 1.828393256365138E-003
|
||||
6.57602490119061 2.153866145496367E-003
|
||||
6.57602490119061 3.578803691653717E-003
|
||||
6.57602490119061 2.299165335318301E-003
|
||||
6.57602490119061 1.834773486080391E-003
|
||||
6.57602490119061 3.320844819016408E-003
|
||||
6.57602490119061 1.803708132730330E-003
|
||||
7.03006632775692 3.342195906140076E-003
|
||||
7.03006632775692 3.383485341325673E-003
|
||||
7.03006632775692 1.746752947949554E-003
|
||||
7.03006632775692 1.746752947949554E-003
|
||||
7.03006632775692 3.383485341325673E-003
|
||||
7.03006632775692 3.342195906140076E-003
|
||||
7.45651135882219 3.340955490009831E-003
|
||||
7.45651135882219 3.628198242188441E-003
|
||||
7.45651135882219 3.349291464714257E-003
|
||||
7.45651135882219 3.305757879002281E-003
|
||||
7.45651135882219 1.048409398102487E-003
|
||||
7.45651135882219 3.306661796446073E-003
|
||||
7.45651135882219 3.258553689607941E-003
|
||||
7.45651135882219 1.906787812224738E-003
|
||||
7.45651135882219 3.325806090936211E-003
|
||||
7.45651135882219 3.223250520953900E-003
|
||||
7.45651135882219 2.290261598113760E-003
|
||||
7.45651135882219 4.069075501878211E-003
|
||||
7.45651135882219 2.326066920516700E-003
|
||||
7.45651135882219 2.132248680619542E-003
|
||||
7.45651135882219 1.568911384417424E-003
|
||||
7.45651135882219 3.354561402034802E-003
|
||||
7.45651135882219 3.628198242188441E-003
|
||||
7.45651135882219 3.301315397291853E-003
|
||||
7.45651135882219 3.301315397291853E-003
|
||||
7.45651135882219 3.628198242188441E-003
|
||||
7.45651135882219 3.354561402034802E-003
|
||||
7.45651135882219 1.568911384417424E-003
|
||||
7.45651135882219 2.132248680619542E-003
|
||||
7.45651135882219 2.326066920516700E-003
|
||||
7.45651135882219 4.069075501878211E-003
|
||||
7.45651135882219 2.290261598113760E-003
|
||||
7.45651135882219 3.223250520953900E-003
|
||||
7.45651135882219 3.325806090936211E-003
|
||||
7.45651135882219 1.906787812224738E-003
|
||||
7.45651135882219 3.258553689607941E-003
|
||||
7.45651135882219 3.306661796446073E-003
|
||||
7.45651135882219 1.048409398102487E-003
|
||||
7.45651135882219 3.305757879002281E-003
|
||||
7.45651135882219 3.349291464714257E-003
|
||||
7.45651135882219 3.628198242188441E-003
|
||||
7.45651135882219 3.340955490009831E-003
|
||||
7.85985309759840 2.905674771317371E-003
|
||||
7.85985309759840 3.578160011193595E-003
|
||||
7.85985309759840 2.905674686370133E-003
|
||||
7.85985309759840 3.578161048127265E-003
|
||||
7.85985309759840 3.279382764644419E-003
|
||||
7.85985309759840 3.279384923610993E-003
|
||||
7.85985309759840 3.321190345864095E-003
|
||||
7.85985309759840 2.739473097953075E-003
|
||||
7.85985309759840 3.619946315767559E-003
|
||||
7.85985309759840 3.619947337737447E-003
|
||||
7.85985309759840 2.739473194212644E-003
|
||||
7.85985309759840 3.321192504476911E-003
|
||||
7.85985309759840 3.321192504476911E-003
|
||||
7.85985309759840 2.739473194212644E-003
|
||||
7.85985309759840 3.619947337737447E-003
|
||||
7.85985309759840 3.619946315767559E-003
|
||||
7.85985309759840 2.739473097953075E-003
|
||||
7.85985309759840 3.321190345864095E-003
|
||||
7.85985309759840 3.279384923610993E-003
|
||||
7.85985309759840 3.279382764644419E-003
|
||||
7.85985309759840 3.578161048127265E-003
|
||||
7.85985309759840 2.905674686370133E-003
|
||||
7.85985309759840 3.578160011193595E-003
|
||||
7.85985309759840 2.905674771317371E-003
|
||||
8.24348347407877 3.859268841103973E-003
|
||||
8.24348347407877 1.853114607408485E-003
|
||||
8.24348347407877 2.020523106885300E-003
|
||||
8.24348347407877 3.859268924272731E-003
|
||||
8.24348347407877 1.853113108527701E-003
|
||||
8.24348347407877 2.020521907968068E-003
|
||||
8.24348347407877 1.993870779381259E-003
|
||||
8.24348347407877 3.859268841103974E-003
|
||||
8.24348347407877 1.883920568688689E-003
|
||||
8.24348347407877 1.883919008910822E-003
|
||||
8.24348347407877 3.859268924272727E-003
|
||||
8.24348347407877 1.993869686969222E-003
|
||||
8.24348347407877 1.993869686969222E-003
|
||||
8.24348347407877 3.859268924272727E-003
|
||||
8.24348347407877 1.883919008910822E-003
|
||||
8.24348347407877 1.883920568688689E-003
|
||||
8.24348347407877 3.859268841103974E-003
|
||||
8.24348347407877 1.993870779381259E-003
|
||||
8.24348347407877 2.020521907968068E-003
|
||||
8.24348347407877 1.853113108527701E-003
|
||||
8.24348347407877 3.859268924272731E-003
|
||||
8.24348347407877 2.020523106885300E-003
|
||||
8.24348347407877 1.853114607408485E-003
|
||||
8.24348347407877 3.859268841103973E-003
|
||||
8.61003768046299 3.642468747731723E-003
|
||||
8.61003768046299 3.582642265258709E-003
|
||||
8.61003768046299 2.989529422310250E-003
|
||||
8.61003768046299 3.582642280155784E-003
|
||||
8.61003768046299 2.989528339870820E-003
|
||||
8.61003768046299 3.642468747236590E-003
|
||||
8.61003768046299 3.642467801225692E-003
|
||||
8.61003768046299 2.989528328897966E-003
|
||||
8.61003768046299 3.582641261612874E-003
|
||||
8.61003768046299 2.760499954787637E-003
|
||||
8.61003768046299 2.760501069763337E-003
|
||||
8.61003768046299 2.760499770011525E-003
|
||||
8.61003768046299 2.760499770011525E-003
|
||||
8.61003768046299 2.760501069763337E-003
|
||||
8.61003768046299 2.760499954787637E-003
|
||||
8.61003768046299 3.582641261612874E-003
|
||||
8.61003768046299 2.989528328897966E-003
|
||||
8.61003768046299 3.642467801225692E-003
|
||||
8.61003768046299 3.642468747236590E-003
|
||||
8.61003768046299 2.989528339870820E-003
|
||||
8.61003768046299 3.582642280155784E-003
|
||||
8.61003768046299 2.989529422310250E-003
|
||||
8.61003768046299 3.582642265258709E-003
|
||||
8.61003768046299 3.642468747731723E-003
|
||||
8.96161134677103 2.941185896567084E-003
|
||||
8.96161134677103 3.289416685339339E-003
|
||||
8.96161134677103 2.941185938355643E-003
|
||||
8.96161134677103 3.289425542099232E-003
|
||||
8.96161134677103 3.430969243062782E-003
|
||||
8.96161134677103 3.430978368969048E-003
|
||||
8.96161134677103 3.430969217917591E-003
|
||||
8.96161134677103 1.236526081077369E-003
|
||||
8.96161134677103 3.147481946148941E-003
|
||||
8.96161134677103 3.147481271629497E-003
|
||||
8.96161134677103 1.236535104628595E-003
|
||||
8.96161134677103 3.430978293533515E-003
|
||||
8.96161134677103 3.430978293533515E-003
|
||||
8.96161134677103 1.236535104628595E-003
|
||||
8.96161134677103 3.147481271629497E-003
|
||||
8.96161134677103 3.147481946148941E-003
|
||||
8.96161134677103 1.236526081077369E-003
|
||||
8.96161134677103 3.430969217917591E-003
|
||||
8.96161134677103 3.430978368969048E-003
|
||||
8.96161134677103 3.430969243062782E-003
|
||||
8.96161134677103 3.289425542099232E-003
|
||||
8.96161134677103 2.941185938355643E-003
|
||||
8.96161134677103 3.289416685339339E-003
|
||||
8.96161134677103 2.941185896567084E-003
|
||||
10.5450994916354 9.353298148148200E-004
|
||||
10.5450994916354 9.353298148149349E-004
|
||||
10.5450994916354 9.353298148148166E-004
|
||||
10.5450994916354 9.353298148148166E-004
|
||||
10.5450994916354 9.353298148149349E-004
|
||||
10.5450994916354 9.353298148148200E-004
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,282 @@
|
|||
|
||||
#Spatial decay of e-p matrix elements in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.299336640045792
|
||||
2.48550378627406 4.763485367722108E-002
|
||||
2.48550378627406 4.412203026927572E-002
|
||||
2.48550378627406 9.468168023555910E-003
|
||||
2.48550378627406 4.412278724917313E-002
|
||||
2.48550378627406 4.763524050695298E-002
|
||||
2.48550378627406 9.468598248719793E-003
|
||||
2.48550378627406 9.469496418471645E-003
|
||||
2.48550378627406 4.763552790967267E-002
|
||||
2.48550378627406 4.412250047129138E-002
|
||||
2.48550378627406 9.468248536611710E-003
|
||||
2.48550378627406 4.412167990544877E-002
|
||||
2.48550378627406 4.763522499774800E-002
|
||||
3.51503316387846 2.034867702423742E-003
|
||||
3.51503316387846 1.849688400723816E-003
|
||||
3.51503316387846 1.454767276086111E-003
|
||||
3.51503316387846 1.455223933454956E-003
|
||||
3.51503316387846 1.849790191261669E-003
|
||||
3.51503316387846 2.034809389797327E-003
|
||||
4.30501884023149 8.670336006732745E-003
|
||||
4.30501884023149 2.470102828561331E-003
|
||||
4.30501884023149 3.054450640429236E-003
|
||||
4.30501884023149 8.669678036784716E-003
|
||||
4.30501884023149 8.670362571329165E-003
|
||||
4.30501884023149 2.468239874848094E-003
|
||||
4.30501884023149 3.054418650776240E-003
|
||||
4.30501884023149 2.470508489828121E-003
|
||||
4.30501884023149 3.055999724433840E-003
|
||||
4.30501884023149 8.669513911897212E-003
|
||||
4.30501884023149 3.053214499642542E-003
|
||||
4.30501884023149 2.469699103598122E-003
|
||||
4.30501884023149 2.468773616723050E-003
|
||||
4.30501884023149 3.054365378695354E-003
|
||||
4.30501884023149 8.669680167836541E-003
|
||||
4.30501884023149 3.054600106877429E-003
|
||||
4.30501884023149 2.469717681949203E-003
|
||||
4.30501884023149 3.054459859960951E-003
|
||||
4.30501884023149 2.469749092771562E-003
|
||||
4.30501884023149 8.669741063480644E-003
|
||||
4.30501884023149 8.670262306109774E-003
|
||||
4.30501884023149 3.054608681148048E-003
|
||||
4.30501884023149 2.469647130483802E-003
|
||||
4.30501884023149 8.669662094494863E-003
|
||||
4.97100757254813 2.516596129312637E-002
|
||||
4.97100757254813 2.150619291915536E-002
|
||||
4.97100757254813 2.392831771417170E-003
|
||||
4.97100757254813 2.150374439924160E-002
|
||||
4.97100757254813 2.516721901179024E-002
|
||||
4.97100757254813 2.392925096735740E-003
|
||||
4.97100757254813 2.393532958940209E-003
|
||||
4.97100757254813 2.516812047086898E-002
|
||||
4.97100757254813 2.150496825362426E-002
|
||||
4.97100757254813 2.392890524055899E-003
|
||||
4.97100757254813 2.150629066048333E-002
|
||||
4.97100757254813 2.516639988223974E-002
|
||||
5.55775542444192 1.175629338486316E-003
|
||||
5.55775542444192 1.136006823098749E-003
|
||||
5.55775542444192 9.599383179685124E-004
|
||||
5.55775542444192 9.795509270423544E-004
|
||||
5.55775542444192 1.953055186998134E-003
|
||||
5.55775542444192 1.397384583129567E-003
|
||||
5.55775542444192 1.135872276590002E-003
|
||||
5.55775542444192 1.175909928810202E-003
|
||||
5.55775542444192 1.952642429327152E-003
|
||||
5.55775542444192 1.397412124223843E-003
|
||||
5.55775542444192 9.598042827749982E-004
|
||||
5.55775542444192 9.795546834112350E-004
|
||||
5.55775542444192 9.795243050461340E-004
|
||||
5.55775542444192 9.595335765815937E-004
|
||||
5.55775542444192 1.397479383632553E-003
|
||||
5.55775542444192 1.952609814554125E-003
|
||||
5.55775542444192 1.175961325512822E-003
|
||||
5.55775542444192 1.135962833642502E-003
|
||||
5.55775542444192 1.397199615408544E-003
|
||||
5.55775542444192 1.952712807775098E-003
|
||||
5.55775542444192 9.795420713313810E-004
|
||||
5.55775542444192 9.594139832737572E-004
|
||||
5.55775542444192 1.135885286358526E-003
|
||||
5.55775542444192 1.175890642050902E-003
|
||||
6.08821603012707 1.069325898193604E-003
|
||||
6.08821603012707 1.069225908137144E-003
|
||||
6.08821603012707 1.069227460015411E-003
|
||||
6.08821603012707 1.069535325911943E-003
|
||||
6.08821603012707 1.069561999388216E-003
|
||||
6.08821603012707 1.069816784183086E-003
|
||||
6.08821603012707 1.069466216326212E-003
|
||||
6.08821603012707 1.069620152516999E-003
|
||||
6.57602490119061 8.074014089701659E-004
|
||||
6.57602490119061 1.030299746558641E-003
|
||||
6.57602490119061 9.398621470675876E-004
|
||||
6.57602490119061 1.033721867841154E-003
|
||||
6.57602490119061 4.849730795995727E-004
|
||||
6.57602490119061 5.404328029555346E-004
|
||||
6.57602490119061 8.080768984193945E-004
|
||||
6.57602490119061 1.030321009830093E-003
|
||||
6.57602490119061 9.392844079335491E-004
|
||||
6.57602490119061 1.033740346829470E-003
|
||||
6.57602490119061 4.849249863450230E-004
|
||||
6.57602490119061 5.401065607475469E-004
|
||||
6.57602490119061 1.030073163259259E-003
|
||||
6.57602490119061 8.075454820612483E-004
|
||||
6.57602490119061 4.845923657163639E-004
|
||||
6.57602490119061 5.404633985651448E-004
|
||||
6.57602490119061 9.396384904100637E-004
|
||||
6.57602490119061 1.033578445620258E-003
|
||||
6.57602490119061 1.030589781589396E-003
|
||||
6.57602490119061 8.076668809562797E-004
|
||||
6.57602490119061 1.033462730524010E-003
|
||||
6.57602490119061 9.395231471370294E-004
|
||||
6.57602490119061 5.415906883193830E-004
|
||||
6.57602490119061 4.850869863597718E-004
|
||||
6.57602490119061 4.862553558415048E-004
|
||||
6.57602490119061 5.405205088941630E-004
|
||||
6.57602490119061 9.388800987254383E-004
|
||||
6.57602490119061 1.033385316803755E-003
|
||||
6.57602490119061 8.074635353909434E-004
|
||||
6.57602490119061 1.031950209234050E-003
|
||||
6.57602490119061 1.033960206786494E-003
|
||||
6.57602490119061 9.394895325950100E-004
|
||||
6.57602490119061 5.401288636136612E-004
|
||||
6.57602490119061 4.851572880355702E-004
|
||||
6.57602490119061 8.073516199997115E-004
|
||||
6.57602490119061 1.030142862033913E-003
|
||||
6.57602490119061 5.404041136341888E-004
|
||||
6.57602490119061 4.851027470717704E-004
|
||||
6.57602490119061 1.033763240976784E-003
|
||||
6.57602490119061 9.394504135625676E-004
|
||||
6.57602490119061 1.030417412084445E-003
|
||||
6.57602490119061 8.075185623014513E-004
|
||||
6.57602490119061 5.405569918896783E-004
|
||||
6.57602490119061 4.851100198168621E-004
|
||||
6.57602490119061 1.033773411830995E-003
|
||||
6.57602490119061 9.395792915388446E-004
|
||||
6.57602490119061 1.030259695382520E-003
|
||||
6.57602490119061 8.075171503832666E-004
|
||||
7.03006632775692 2.121963145195044E-004
|
||||
7.03006632775692 1.874300428314586E-004
|
||||
7.03006632775692 2.105683786782882E-004
|
||||
7.03006632775692 2.106316308506792E-004
|
||||
7.03006632775692 1.874103938678038E-004
|
||||
7.03006632775692 2.123111149127287E-004
|
||||
7.45651135882219 2.766792161042442E-004
|
||||
7.45651135882219 4.921014929207585E-004
|
||||
7.45651135882219 4.254248805986511E-003
|
||||
7.45651135882219 1.911458370392399E-004
|
||||
7.45651135882219 3.494722530169291E-004
|
||||
7.45651135882219 1.881434572602454E-004
|
||||
7.45651135882219 2.767718512658451E-004
|
||||
7.45651135882219 2.766840014957740E-004
|
||||
7.45651135882219 1.911165102795613E-004
|
||||
7.45651135882219 3.494369519192327E-004
|
||||
7.45651135882219 1.911432751534006E-004
|
||||
7.45651135882219 3.493748551956574E-004
|
||||
7.45651135882219 2.766703007918782E-004
|
||||
7.45651135882219 1.911872953263046E-004
|
||||
7.45651135882219 3.493441448212555E-004
|
||||
7.45651135882219 4.254795505428978E-003
|
||||
7.45651135882219 4.922482518980475E-004
|
||||
7.45651135882219 1.880586318431396E-004
|
||||
7.45651135882219 1.880588456096877E-004
|
||||
7.45651135882219 4.922482463911229E-004
|
||||
7.45651135882219 4.254795887462625E-003
|
||||
7.45651135882219 3.492479269519972E-004
|
||||
7.45651135882219 1.911160451205000E-004
|
||||
7.45651135882219 2.766582437656760E-004
|
||||
7.45651135882219 3.493700686104713E-004
|
||||
7.45651135882219 1.911410062130635E-004
|
||||
7.45651135882219 3.493617123993074E-004
|
||||
7.45651135882219 1.912020558089977E-004
|
||||
7.45651135882219 2.766415134657549E-004
|
||||
7.45651135882219 2.767102809484429E-004
|
||||
7.45651135882219 1.881434259534319E-004
|
||||
7.45651135882219 3.494154717674531E-004
|
||||
7.45651135882219 1.912349037128759E-004
|
||||
7.45651135882219 4.254248719895646E-003
|
||||
7.45651135882219 4.921004873439656E-004
|
||||
7.45651135882219 2.765016246514374E-004
|
||||
7.85985309759840 2.752822095450303E-004
|
||||
7.85985309759840 2.579157853099404E-004
|
||||
7.85985309759840 2.753542065558328E-004
|
||||
7.85985309759840 2.579904880497694E-004
|
||||
7.85985309759840 2.456458588694436E-004
|
||||
7.85985309759840 2.456933926604603E-004
|
||||
7.85985309759840 2.581759689609338E-004
|
||||
7.85985309759840 2.753520951054345E-004
|
||||
7.85985309759840 2.457185901297659E-004
|
||||
7.85985309759840 2.457186003416130E-004
|
||||
7.85985309759840 2.753520988735587E-004
|
||||
7.85985309759840 2.581760422234872E-004
|
||||
7.85985309759840 2.579388437334954E-004
|
||||
7.85985309759840 2.756320455149877E-004
|
||||
7.85985309759840 2.459675298798175E-004
|
||||
7.85985309759840 2.459675196619899E-004
|
||||
7.85985309759840 2.756320412934108E-004
|
||||
7.85985309759840 2.579388068833387E-004
|
||||
7.85985309759840 2.456458810291845E-004
|
||||
7.85985309759840 2.456933400883745E-004
|
||||
7.85985309759840 2.579158327815142E-004
|
||||
7.85985309759840 2.752823624152007E-004
|
||||
7.85985309759840 2.579905765218521E-004
|
||||
7.85985309759840 2.753540536118309E-004
|
||||
8.24348347407877 1.944150105935871E-004
|
||||
8.24348347407877 2.287199412241082E-004
|
||||
8.24348347407877 1.839346019294255E-004
|
||||
8.24348347407877 1.944680674190319E-004
|
||||
8.24348347407877 2.285505973120954E-004
|
||||
8.24348347407877 1.839428952018991E-004
|
||||
8.24348347407877 2.287134737025711E-004
|
||||
8.24348347407877 1.945478835256365E-004
|
||||
8.24348347407877 1.839742955568092E-004
|
||||
8.24348347407877 1.839741341406627E-004
|
||||
8.24348347407877 1.945478724481197E-004
|
||||
8.24348347407877 2.287135166230233E-004
|
||||
8.24348347407877 2.285498907631177E-004
|
||||
8.24348347407877 1.944151265479836E-004
|
||||
8.24348347407877 1.838947236511056E-004
|
||||
8.24348347407877 1.838944267304668E-004
|
||||
8.24348347407877 1.944151228113304E-004
|
||||
8.24348347407877 2.285500601139274E-004
|
||||
8.24348347407877 1.839345391186489E-004
|
||||
8.24348347407877 2.287199152742794E-004
|
||||
8.24348347407877 1.944148221134597E-004
|
||||
8.24348347407877 1.839429181195033E-004
|
||||
8.24348347407877 2.285506271448068E-004
|
||||
8.24348347407877 1.944678789304420E-004
|
||||
8.61003768046299 2.308309744151233E-004
|
||||
8.61003768046299 2.308156972691729E-004
|
||||
8.61003768046299 2.307234384906364E-004
|
||||
8.61003768046299 2.308743212673543E-004
|
||||
8.61003768046299 2.307688249625683E-004
|
||||
8.61003768046299 2.308197855917774E-004
|
||||
8.61003768046299 2.308198173835587E-004
|
||||
8.61003768046299 2.307688027564164E-004
|
||||
8.61003768046299 2.308742304388662E-004
|
||||
8.61003768046299 2.308078959351593E-004
|
||||
8.61003768046299 2.306588118495994E-004
|
||||
8.61003768046299 2.306587800876465E-004
|
||||
8.61003768046299 2.308080867139274E-004
|
||||
8.61003768046299 2.308079871599999E-004
|
||||
8.61003768046299 2.306589026370637E-004
|
||||
8.61003768046299 2.308145821130508E-004
|
||||
8.61003768046299 2.307234370893264E-004
|
||||
8.61003768046299 2.308320804806210E-004
|
||||
8.61003768046299 2.308321801147187E-004
|
||||
8.61003768046299 2.307234290002344E-004
|
||||
8.61003768046299 2.308144909028697E-004
|
||||
8.61003768046299 2.307688218386476E-004
|
||||
8.61003768046299 2.308755275970477E-004
|
||||
8.61003768046299 2.308185797093638E-004
|
||||
8.96161134677103 8.651988524753012E-005
|
||||
8.96161134677103 1.038439977561575E-004
|
||||
8.96161134677103 8.644960805084410E-005
|
||||
8.96161134677103 1.038431877217520E-004
|
||||
8.96161134677103 1.115884172848135E-004
|
||||
8.96161134677103 1.115654089762849E-004
|
||||
8.96161134677103 1.038817847800743E-004
|
||||
8.96161134677103 8.644086754749645E-005
|
||||
8.96161134677103 1.115845318109855E-004
|
||||
8.96161134677103 1.115845236829278E-004
|
||||
8.96161134677103 8.644091232888572E-005
|
||||
8.96161134677103 1.038817881941423E-004
|
||||
8.96161134677103 1.038542810738635E-004
|
||||
8.96161134677103 8.640487206226559E-005
|
||||
8.96161134677103 1.116110030948606E-004
|
||||
8.96161134677103 1.116110112125574E-004
|
||||
8.96161134677103 8.640484874972431E-005
|
||||
8.96161134677103 1.038542553775202E-004
|
||||
8.96161134677103 1.115883875699621E-004
|
||||
8.96161134677103 1.115653868176114E-004
|
||||
8.96161134677103 1.038440202690778E-004
|
||||
8.96161134677103 8.651991430996487E-005
|
||||
8.96161134677103 1.038431402084370E-004
|
||||
8.96161134677103 8.644957898886899E-005
|
||||
10.5450994916354 1.028460542397091E-004
|
||||
10.5450994916354 1.028460486282719E-004
|
||||
10.5450994916354 1.028460469552807E-004
|
||||
10.5450994916354 1.028460559181178E-004
|
||||
10.5450994916354 1.028460542451252E-004
|
||||
10.5450994916354 1.028460486336866E-004
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,205 @@
|
|||
|
||||
#Phonon lifetime (meV)
|
||||
|
||||
#Modes 1 2 3 4 5 6
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
|
||||
0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0002 0.0002 0.0000
|
||||
0.0000 0.0000 0.0000 0.0007 0.0007 0.0000
|
||||
0.0000 0.0000 0.0000 0.0023 0.0023 0.0001
|
||||
0.0000 0.0000 0.0000 0.0060 0.0060 0.0003
|
||||
0.0000 0.0000 0.0000 0.0126 0.0126 0.0007
|
||||
0.0000 0.0000 0.0000 0.0215 0.0215 0.0010
|
||||
0.0000 0.0000 0.0000 0.0303 0.0303 0.0010
|
||||
-0.0000 -0.0000 0.0000 0.0349 0.0349 0.0008
|
||||
0.0000 0.0000 0.0000 0.0271 0.0271 0.0007
|
||||
0.0000 0.0000 0.0000 0.0283 0.0283 0.0008
|
||||
0.0001 0.0001 0.0000 0.1074 0.1072 0.0015
|
||||
0.0004 0.0004 0.0001 0.3858 0.3853 0.0062
|
||||
0.0010 0.0008 0.0003 0.9127 0.9116 0.0253
|
||||
0.0017 0.0013 0.0004 1.5142 1.5125 0.0592
|
||||
0.0022 0.0018 0.0004 1.9527 1.9506 0.0870
|
||||
0.0019 0.0016 0.0004 2.0699 2.0679 0.0988
|
||||
0.0010 0.0008 0.0005 1.8391 1.8376 0.0937
|
||||
0.0002 0.0001 0.0006 1.5043 1.5033 0.0981
|
||||
0.0000 0.0000 0.0010 1.2796 1.2787 0.1736
|
||||
0.0008 0.0006 0.0017 1.3100 1.3090 0.3931
|
||||
0.0018 0.0014 0.0019 1.4570 1.4556 0.5407
|
||||
0.0029 0.0023 0.0019 1.5612 1.5595 0.4336
|
||||
0.0052 0.0043 0.0035 1.8076 1.8055 0.3784
|
||||
0.0066 0.0056 0.0059 2.2786 2.2763 0.6180
|
||||
0.0081 0.0072 0.0072 2.5750 2.5727 0.9830
|
||||
0.0082 0.0076 0.0072 2.6121 2.6105 1.1701
|
||||
0.0079 0.0073 0.0067 2.3133 2.3117 1.1569
|
||||
0.0135 0.0129 0.0071 2.0855 2.0832 1.1142
|
||||
0.0065 0.0064 0.0046 2.1100 2.1073 0.9062
|
||||
0.0111 0.0114 0.0039 2.7029 2.6999 0.7152
|
||||
0.0314 0.0317 0.0064 4.4457 4.4433 0.9924
|
||||
0.0486 0.0486 0.0092 5.3639 5.3626 1.2156
|
||||
0.0472 0.0471 0.0096 5.1594 5.1590 1.2030
|
||||
0.0292 0.0291 0.0079 4.3695 4.3695 1.1417
|
||||
0.0137 0.0137 0.0065 3.4750 3.4750 1.1518
|
||||
-0.0040 -0.0040 0.0051 2.7180 2.7179 1.1231
|
||||
-0.0134 -0.0134 0.0049 2.3524 2.3521 1.0130
|
||||
0.0147 0.0147 0.0068 2.5318 2.5310 0.9177
|
||||
0.0315 0.0317 0.0093 3.0229 3.0217 0.8794
|
||||
0.0270 0.0274 0.0098 3.7102 3.7086 0.8991
|
||||
0.0165 0.0167 0.0080 4.2576 4.2563 0.9742
|
||||
0.0041 0.0038 0.0060 4.0712 4.0707 1.0369
|
||||
-0.0042 -0.0052 0.0057 3.7254 3.7254 1.1424
|
||||
-0.0032 -0.0045 0.0060 3.8462 3.8460 1.4670
|
||||
0.0100 0.0096 0.0068 4.1071 4.1062 1.4594
|
||||
0.0196 0.0213 0.0094 5.1477 5.1451 2.1447
|
||||
0.0260 0.0287 0.0101 6.6842 6.6799 3.0608
|
||||
0.0300 0.0323 0.0094 6.5784 6.5740 4.1028
|
||||
0.0302 0.0327 0.0097 6.4020 6.3986 4.5595
|
||||
0.0185 0.0206 0.0084 6.8516 6.8481 5.5885
|
||||
0.0116 0.0135 0.0064 7.0342 7.0301 5.0632
|
||||
0.0109 0.0133 0.0059 6.9002 6.8964 4.1101
|
||||
0.0113 0.0139 0.0068 7.2389 7.2340 3.5564
|
||||
0.0067 0.0082 0.0081 7.5723 7.5667 3.4950
|
||||
0.0087 0.0114 0.0090 8.1312 8.1253 4.1965
|
||||
0.0169 0.0221 0.0092 9.5774 9.5702 5.8395
|
||||
0.0119 0.0150 0.0081 10.5853 10.5771 7.0012
|
||||
0.0064 0.0078 0.0069 11.2258 11.2178 7.6619
|
||||
0.0043 0.0044 0.0065 11.5440 11.5371 8.3654
|
||||
0.0017 0.0014 0.0063 11.9607 11.9556 9.1717
|
||||
0.0013 0.0007 0.0062 12.4823 12.4781 9.9510
|
||||
0.0038 0.0034 0.0072 13.4065 13.4030 10.7290
|
||||
0.0038 0.0039 0.0066 14.4428 14.4397 11.5279
|
||||
0.0035 0.0035 0.0072 15.0911 15.0882 11.6753
|
||||
0.0026 0.0023 0.0064 13.9569 13.9544 10.5299
|
||||
0.0007 0.0002 0.0022 10.2471 10.2455 8.0006
|
||||
-0.0006 -0.0009 -0.0009 5.5256 5.5252 4.9666
|
||||
-0.0001 -0.0001 -0.0003 2.5434 2.5433 2.4447
|
||||
0.0000 0.0000 0.0000 1.7676 1.7676 1.7676
|
||||
-0.0002 -0.0000 -0.0011 3.1530 3.1530 2.5156
|
||||
-0.0015 -0.0000 -0.0021 7.2067 7.2052 5.8576
|
||||
-0.0013 0.0002 0.0015 10.5671 10.5635 7.9070
|
||||
-0.0012 0.0003 0.0056 11.1036 11.0986 8.7132
|
||||
-0.0002 0.0005 0.0093 10.8628 10.8581 8.5592
|
||||
0.0030 0.0007 0.0084 9.4779 9.4744 7.8388
|
||||
0.0053 0.0008 0.0017 8.9342 8.9323 7.4054
|
||||
0.0080 0.0006 -0.0099 8.2392 8.2386 7.1829
|
||||
0.0068 0.0007 -0.0035 6.8864 6.8863 6.6140
|
||||
0.0037 0.0009 0.0186 5.5531 5.5536 6.3450
|
||||
0.0034 0.0009 0.0361 4.8300 4.8298 6.3259
|
||||
0.0010 0.0004 0.0232 4.1969 4.1984 5.8523
|
||||
-0.0029 0.0000 0.0112 3.7310 3.7345 4.9102
|
||||
-0.0051 -0.0003 -0.0029 3.7567 3.7627 3.9825
|
||||
-0.0035 -0.0001 0.0198 4.0574 4.0676 3.0799
|
||||
-0.0022 0.0004 0.0608 4.7848 4.7963 3.1777
|
||||
0.0009 0.0006 0.0500 5.5856 5.5930 4.3535
|
||||
0.0045 0.0007 0.0529 5.5479 5.5520 5.8522
|
||||
0.0053 0.0007 0.0782 4.9821 4.9872 6.7075
|
||||
0.0037 0.0005 0.1273 4.3595 4.3656 6.3156
|
||||
0.0020 0.0003 0.1687 3.8644 3.8716 4.7802
|
||||
0.0015 0.0003 0.1842 3.9954 4.0025 3.7712
|
||||
0.0026 0.0003 0.1436 4.3110 4.3153 3.5526
|
||||
0.0049 0.0005 0.0762 4.1917 4.1900 2.9413
|
||||
0.0049 0.0006 0.0825 3.2994 3.2990 2.3524
|
||||
0.0018 0.0003 0.0984 2.7741 2.7799 2.8907
|
||||
0.0001 0.0001 0.1365 2.7700 2.7746 3.8467
|
||||
0.0006 0.0001 0.1490 2.6482 2.6517 2.5597
|
||||
0.0014 0.0004 0.0948 2.9554 2.9586 1.9975
|
||||
0.0019 0.0008 0.0629 3.3366 3.3383 1.6957
|
||||
0.0017 0.0009 0.0674 3.0623 3.0630 1.2726
|
||||
0.0009 0.0006 0.0976 2.2837 2.2836 0.6993
|
||||
0.0006 0.0006 0.1361 1.1578 1.1579 0.3446
|
||||
0.0003 0.0002 0.1630 0.5568 0.5569 0.1692
|
||||
0.0002 0.0001 0.1756 0.2032 0.2035 0.1729
|
||||
0.0001 0.0001 0.1919 0.1046 0.1050 0.1722
|
||||
0.0001 0.0001 0.2325 0.0582 0.0585 0.2025
|
||||
0.0001 0.0001 0.2965 0.0253 0.0255 0.2250
|
||||
0.0001 0.0001 0.3409 0.0142 0.0144 0.1274
|
||||
0.0001 0.0001 0.2621 0.0100 0.0102 0.0336
|
||||
0.0000 0.0000 0.0857 0.0077 0.0078 0.0107
|
||||
0.0000 0.0000 0.0727 0.0057 0.0059 0.0233
|
||||
0.0001 0.0001 0.1474 0.0037 0.0038 0.0411
|
||||
0.0001 0.0001 0.1976 0.0018 0.0019 0.0233
|
||||
0.0001 0.0001 0.1486 0.0009 0.0010 0.0037
|
||||
0.0000 0.0000 0.0449 0.0006 0.0007 0.0004
|
||||
0.0000 0.0000 0.0124 0.0004 0.0004 0.0003
|
||||
0.0000 0.0000 0.0113 0.0002 0.0002 0.0005
|
||||
0.0000 0.0000 0.0093 0.0001 0.0001 0.0004
|
||||
0.0000 0.0000 0.0042 0.0000 0.0000 0.0001
|
||||
0.0000 0.0000 0.0010 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0001 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
|
|
@ -0,0 +1,205 @@
|
|||
|
||||
#Electron lifetime (meV)
|
||||
|
||||
#Band 2 3 4
|
||||
1 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
2 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
3 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
4 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
5 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
6 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
7 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
8 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
9 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
10 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
11 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
12 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
13 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
14 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
15 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
16 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
17 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
18 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
19 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
20 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
21 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
22 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
23 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
24 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
25 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
26 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
27 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
28 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
29 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
30 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
31 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
32 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
33 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
34 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
35 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
36 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
37 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
38 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
39 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
40 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
41 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
42 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
43 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
44 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
45 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
46 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
47 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
48 0.44299E+01 0.97166E+02 0.97209E+02
|
||||
49 0.48117E+01 0.96881E+02 0.96917E+02
|
||||
50 0.57965E+01 0.95951E+02 0.95974E+02
|
||||
51 0.58887E+01 0.93456E+02 0.93472E+02
|
||||
52 0.65450E+01 0.92473E+02 0.92479E+02
|
||||
53 0.68938E+01 0.90307E+02 0.90309E+02
|
||||
54 0.71819E+01 0.90179E+02 0.90170E+02
|
||||
55 0.75521E+01 0.88284E+02 0.88272E+02
|
||||
56 0.82679E+01 0.87231E+02 0.87218E+02
|
||||
57 0.96562E+01 0.85665E+02 0.85655E+02
|
||||
58 0.94227E+01 0.85236E+02 0.85230E+02
|
||||
59 0.98810E+01 0.83033E+02 0.83030E+02
|
||||
60 0.12069E+02 0.81235E+02 0.81238E+02
|
||||
61 0.10117E+02 0.78990E+02 0.79004E+02
|
||||
62 0.13809E+02 0.77657E+02 0.77670E+02
|
||||
63 0.12205E+02 0.76141E+02 0.76167E+02
|
||||
64 0.16490E+02 0.74027E+02 0.74058E+02
|
||||
65 0.13885E+02 0.72869E+02 0.72911E+02
|
||||
66 0.18233E+02 0.71502E+02 0.71553E+02
|
||||
67 0.18314E+02 0.68972E+02 0.69032E+02
|
||||
68 0.19513E+02 0.66507E+02 0.66573E+02
|
||||
69 0.23151E+02 0.63779E+02 0.63850E+02
|
||||
70 0.23400E+02 0.61832E+02 0.61897E+02
|
||||
71 0.26940E+02 0.59338E+02 0.59401E+02
|
||||
72 0.29963E+02 0.55018E+02 0.55071E+02
|
||||
73 0.35948E+02 0.48989E+02 0.49031E+02
|
||||
74 0.34557E+02 0.37365E+02 0.37390E+02
|
||||
75 0.36244E+02 0.24682E+02 0.24682E+02
|
||||
76 0.34110E+02 0.14393E+02 0.14369E+02
|
||||
77 0.34791E+02 0.79746E+01 0.79289E+01
|
||||
78 0.82523E+02 0.65074E+01 0.64416E+01
|
||||
79 0.99598E+02 0.92691E+01 0.91909E+01
|
||||
80 0.94281E+02 0.15186E+02 0.15098E+02
|
||||
81 0.89308E+02 0.22795E+02 0.22701E+02
|
||||
82 0.84523E+02 0.32390E+02 0.32293E+02
|
||||
83 0.80109E+02 0.39512E+02 0.39404E+02
|
||||
84 0.74164E+02 0.43509E+02 0.43390E+02
|
||||
85 0.69291E+02 0.45303E+02 0.45170E+02
|
||||
86 0.63431E+02 0.44667E+02 0.44523E+02
|
||||
87 0.51768E+02 0.43118E+02 0.42969E+02
|
||||
88 0.26949E+02 0.41410E+02 0.41258E+02
|
||||
89 0.78699E+01 0.39389E+02 0.39239E+02
|
||||
90 0.11740E+02 0.37746E+02 0.37600E+02
|
||||
91 0.30605E+02 0.36229E+02 0.36087E+02
|
||||
92 0.43986E+02 0.34621E+02 0.34487E+02
|
||||
93 0.46727E+02 0.33178E+02 0.33051E+02
|
||||
94 0.43248E+02 0.31652E+02 0.31533E+02
|
||||
95 0.39756E+02 0.30179E+02 0.30066E+02
|
||||
96 0.35999E+02 0.28954E+02 0.28848E+02
|
||||
97 0.32869E+02 0.27860E+02 0.27759E+02
|
||||
98 0.29858E+02 0.26916E+02 0.26820E+02
|
||||
99 0.27484E+02 0.26232E+02 0.26139E+02
|
||||
100 0.26062E+02 0.25816E+02 0.25726E+02
|
||||
101 0.25597E+02 0.25653E+02 0.25563E+02
|
||||
102 0.26045E+02 0.25924E+02 0.25898E+02
|
||||
103 0.27154E+02 0.27016E+02 0.26693E+02
|
||||
104 0.29029E+02 0.28863E+02 0.27978E+02
|
||||
105 0.31486E+02 0.31280E+02 0.29733E+02
|
||||
106 0.34003E+02 0.33751E+02 0.31635E+02
|
||||
107 0.36972E+02 0.36673E+02 0.33722E+02
|
||||
108 0.39744E+02 0.39410E+02 0.36118E+02
|
||||
109 0.43027E+02 0.42678E+02 0.38385E+02
|
||||
110 0.45330E+02 0.44982E+02 0.41361E+02
|
||||
111 0.44513E+02 0.44178E+02 0.44051E+02
|
||||
112 0.35741E+02 0.35434E+02 0.46288E+02
|
||||
113 0.18814E+02 0.18569E+02 0.46409E+02
|
||||
114 0.80712E+01 0.78762E+01 0.40772E+02
|
||||
115 0.93476E+01 0.91794E+01 0.30064E+02
|
||||
116 0.26081E+02 0.25930E+02 0.15698E+02
|
||||
117 0.49060E+02 0.48934E+02 0.73923E+01
|
||||
118 0.58241E+02 0.58137E+02 0.95653E+01
|
||||
119 0.64176E+02 0.64088E+02 0.23255E+02
|
||||
120 0.67607E+02 0.67530E+02 0.44116E+02
|
||||
121 0.71294E+02 0.71226E+02 0.59205E+02
|
||||
122 0.74975E+02 0.74902E+02 0.65655E+02
|
||||
123 0.79441E+02 0.79367E+02 0.70637E+02
|
||||
124 0.82656E+02 0.82572E+02 0.74981E+02
|
||||
125 0.86475E+02 0.86373E+02 0.78955E+02
|
||||
126 0.89463E+02 0.89347E+02 0.82552E+02
|
||||
127 0.92552E+02 0.92412E+02 0.86718E+02
|
||||
128 0.93372E+02 0.93251E+02 0.91666E+02
|
||||
129 0.69934E+02 0.69874E+02 0.94769E+02
|
||||
130 0.35393E+02 0.35334E+02 0.99093E+02
|
||||
131 0.30186E+02 0.30092E+02 0.10386E+03
|
||||
132 0.32073E+02 0.31978E+02 0.10794E+03
|
||||
133 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
134 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
135 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
136 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
137 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
138 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
139 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
140 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
141 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
142 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
143 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
144 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
145 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
146 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
147 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
148 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
149 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
150 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
151 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
152 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
153 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
154 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
155 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
156 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
157 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
158 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
159 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
160 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
161 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
162 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
163 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
164 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
165 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
166 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
167 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
168 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
169 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
170 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
171 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
172 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
173 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
174 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
175 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
176 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
177 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
178 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
179 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
180 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
181 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
182 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
183 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
184 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
185 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
186 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
187 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
188 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
189 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
190 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
191 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
192 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
193 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
194 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
195 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
196 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
197 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
198 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
199 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
200 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
201 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
|
|
@ -0,0 +1,207 @@
|
|||
|
||||
#Phonon lifetime (meV)
|
||||
|
||||
#Q-point Mode 1 Mode 2 Mode 3 Mode 4 Mode 5 Mode 6
|
||||
|
||||
|
||||
1 0.75892E-17 0.75892E-17 0.82538E-17 0.81907E-15 0.81907E-15 0.29488E-16
|
||||
2 0.77799E-17 0.78136E-17 0.13256E-16 0.14337E-14 0.14338E-14 0.66351E-16
|
||||
3 0.94965E-17 0.95806E-17 0.22891E-16 0.31360E-14 0.31364E-14 0.16118E-15
|
||||
4 0.13594E-16 0.13777E-16 0.27644E-16 0.55850E-14 0.55861E-14 0.27710E-15
|
||||
5 0.27968E-16 0.28492E-16 0.22539E-16 0.83664E-14 0.83685E-14 0.32158E-15
|
||||
6 0.10095E-15 0.10334E-15 0.21088E-16 0.14484E-13 0.14488E-13 0.29547E-15
|
||||
7 0.38215E-15 0.39272E-15 0.85390E-16 0.37290E-13 0.37302E-13 0.68071E-15
|
||||
8 0.12158E-14 0.12536E-14 0.45203E-15 0.13363E-12 0.13367E-12 0.44403E-14
|
||||
9 0.28333E-14 0.29295E-14 0.16358E-14 0.50021E-12 0.50037E-12 0.23546E-13
|
||||
10 0.48055E-14 0.49795E-14 0.39409E-14 0.15473E-11 0.15478E-11 0.85448E-13
|
||||
11 0.63961E-14 0.66372E-14 0.63315E-14 0.35872E-11 0.35887E-11 0.21149E-12
|
||||
12 0.85583E-14 0.88959E-14 0.68025E-14 0.63274E-11 0.63301E-11 0.35907E-12
|
||||
13 0.17850E-13 0.18602E-13 0.50693E-14 0.97305E-11 0.97347E-11 0.42388E-12
|
||||
14 0.61400E-13 0.63960E-13 0.48815E-14 0.17054E-10 0.17060E-10 0.40026E-12
|
||||
15 0.23032E-12 0.23907E-12 0.19843E-13 0.42810E-10 0.42822E-10 0.85236E-12
|
||||
16 0.70708E-12 0.72980E-12 0.91141E-13 0.14896E-09 0.14899E-09 0.51363E-11
|
||||
17 0.15991E-11 0.16381E-11 0.28450E-12 0.55195E-09 0.55201E-09 0.26650E-10
|
||||
18 0.26422E-11 0.26836E-11 0.58904E-12 0.17102E-08 0.17103E-08 0.96603E-10
|
||||
19 0.34424E-11 0.34691E-11 0.81045E-12 0.40203E-08 0.40202E-08 0.24333E-09
|
||||
20 0.44613E-11 0.44667E-11 0.74799E-12 0.72789E-08 0.72782E-08 0.42954E-09
|
||||
21 0.86975E-11 0.86467E-11 0.51252E-12 0.11450E-07 0.11448E-07 0.54051E-09
|
||||
22 0.27564E-10 0.27309E-10 0.55701E-12 0.19613E-07 0.19609E-07 0.54037E-09
|
||||
23 0.94823E-10 0.94079E-10 0.17309E-11 0.45588E-07 0.45576E-07 0.93590E-09
|
||||
24 0.26560E-09 0.26446E-09 0.52914E-11 0.14759E-06 0.14754E-06 0.47355E-08
|
||||
25 0.54846E-09 0.54869E-09 0.11309E-10 0.52743E-06 0.52728E-06 0.23780E-07
|
||||
26 0.83020E-09 0.83530E-09 0.18116E-10 0.16256E-05 0.16252E-05 0.86618E-07
|
||||
27 0.98445E-09 0.99685E-09 0.29265E-10 0.38984E-05 0.38977E-05 0.22491E-06
|
||||
28 0.11116E-08 0.11315E-08 0.54945E-10 0.73304E-05 0.73297E-05 0.42069E-06
|
||||
29 0.17608E-08 0.17963E-08 0.95205E-10 0.11863E-04 0.11862E-04 0.57830E-06
|
||||
30 0.44515E-08 0.45556E-08 0.17685E-09 0.19620E-04 0.19619E-04 0.63123E-06
|
||||
31 0.11948E-07 0.12278E-07 0.72850E-09 0.40761E-04 0.40757E-04 0.88662E-06
|
||||
32 0.24934E-07 0.25664E-07 0.42311E-08 0.11723E-03 0.11721E-03 0.32692E-05
|
||||
33 0.35849E-07 0.36763E-07 0.19047E-07 0.39099E-03 0.39096E-03 0.15200E-04
|
||||
34 0.33451E-07 0.33789E-07 0.60324E-07 0.11795E-02 0.11795E-02 0.55074E-04
|
||||
35 0.18308E-07 0.18947E-07 0.13487E-06 0.28636E-02 0.28635E-02 0.14671E-03
|
||||
36 0.84631E-08 0.89056E-08 0.21676E-06 0.55250E-02 0.55249E-02 0.28704E-03
|
||||
37 0.43452E-07 0.38115E-07 0.26891E-06 0.88447E-02 0.88447E-02 0.40797E-03
|
||||
38 0.34361E-06 0.29355E-06 0.42438E-06 0.13103E-01 0.13103E-01 0.41686E-03
|
||||
39 0.22203E-05 0.18717E-05 0.16619E-05 0.22769E-01 0.22765E-01 0.45967E-03
|
||||
40 0.10611E-04 0.88803E-05 0.74656E-05 0.55858E-01 0.55833E-01 0.13867E-02
|
||||
41 0.34357E-04 0.28632E-04 0.24405E-04 0.16353E+00 0.16344E+00 0.56008E-02
|
||||
42 0.69467E-04 0.57722E-04 0.50144E-04 0.37654E+00 0.37636E+00 0.15420E-01
|
||||
43 0.92942E-04 0.77210E-04 0.59326E-04 0.53576E+00 0.53556E+00 0.23718E-01
|
||||
44 0.11424E-03 0.95312E-04 0.47913E-04 0.56092E+00 0.56074E+00 0.22866E-01
|
||||
45 0.27754E-03 0.22840E-03 0.51027E-04 0.52335E+00 0.52313E+00 0.19279E-01
|
||||
46 0.10470E-02 0.84776E-03 0.14793E-03 0.60648E+00 0.60587E+00 0.22678E-01
|
||||
47 0.23415E-02 0.18841E-02 0.40722E-03 0.10130E+01 0.10115E+01 0.41816E-01
|
||||
48 0.30876E-02 0.24804E-02 0.67661E-03 0.15617E+01 0.15592E+01 0.74061E-01
|
||||
49 0.29670E-02 0.23892E-02 0.80761E-03 0.19672E+01 0.19644E+01 0.11779E+00
|
||||
50 0.21195E-02 0.17154E-02 0.83802E-03 0.20708E+01 0.20683E+01 0.17477E+00
|
||||
51 0.17211E-02 0.13910E-02 0.10350E-02 0.19013E+01 0.18993E+01 0.21746E+00
|
||||
52 0.22429E-02 0.17945E-02 0.17357E-02 0.17767E+01 0.17749E+01 0.30240E+00
|
||||
53 0.28338E-02 0.22631E-02 0.23800E-02 0.18577E+01 0.18556E+01 0.45122E+00
|
||||
54 0.36317E-02 0.29509E-02 0.32480E-02 0.20041E+01 0.20017E+01 0.54197E+00
|
||||
55 0.41033E-02 0.34078E-02 0.46303E-02 0.22050E+01 0.22024E+01 0.65894E+00
|
||||
56 0.39991E-02 0.34196E-02 0.51665E-02 0.23573E+01 0.23547E+01 0.78656E+00
|
||||
57 0.57050E-02 0.50806E-02 0.56364E-02 0.24666E+01 0.24644E+01 0.82571E+00
|
||||
58 0.89273E-02 0.81374E-02 0.72067E-02 0.27812E+01 0.27793E+01 0.98109E+00
|
||||
59 0.13235E-01 0.12367E-01 0.77073E-02 0.29594E+01 0.29577E+01 0.11021E+01
|
||||
60 0.13182E-01 0.12216E-01 0.80526E-02 0.28841E+01 0.28828E+01 0.10321E+01
|
||||
61 0.14320E-01 0.13642E-01 0.83815E-02 0.26096E+01 0.26081E+01 0.95394E+00
|
||||
62 0.33749E-01 0.33660E-01 0.94932E-02 0.27447E+01 0.27429E+01 0.98683E+00
|
||||
63 0.58070E-01 0.58118E-01 0.12047E-01 0.35345E+01 0.35325E+01 0.12004E+01
|
||||
64 0.52283E-01 0.52459E-01 0.10793E-01 0.42345E+01 0.42328E+01 0.13520E+01
|
||||
65 0.35593E-01 0.35678E-01 0.83943E-02 0.44112E+01 0.44101E+01 0.12768E+01
|
||||
66 0.22149E-01 0.22192E-01 0.80697E-02 0.41106E+01 0.41099E+01 0.11345E+01
|
||||
67 0.12329E-01 0.12350E-01 0.90825E-02 0.38821E+01 0.38817E+01 0.10962E+01
|
||||
68 0.18164E-01 0.18187E-01 0.10178E-01 0.40357E+01 0.40355E+01 0.11600E+01
|
||||
69 0.24831E-01 0.24938E-01 0.97684E-02 0.45633E+01 0.45624E+01 0.12563E+01
|
||||
70 0.27980E-01 0.27908E-01 0.80530E-02 0.49220E+01 0.49207E+01 0.13263E+01
|
||||
71 0.23063E-01 0.22593E-01 0.66707E-02 0.47164E+01 0.47150E+01 0.12942E+01
|
||||
72 0.25072E-01 0.24637E-01 0.70058E-02 0.43913E+01 0.43896E+01 0.12216E+01
|
||||
73 0.27379E-01 0.27719E-01 0.83256E-02 0.44197E+01 0.44173E+01 0.11788E+01
|
||||
74 0.29436E-01 0.30173E-01 0.91265E-02 0.49317E+01 0.49287E+01 0.12097E+01
|
||||
75 0.24950E-01 0.25125E-01 0.84382E-02 0.52905E+01 0.52878E+01 0.13168E+01
|
||||
76 0.23070E-01 0.22779E-01 0.78450E-02 0.51046E+01 0.51024E+01 0.17251E+01
|
||||
77 0.21764E-01 0.22400E-01 0.83888E-02 0.50315E+01 0.50294E+01 0.21163E+01
|
||||
78 0.24705E-01 0.27003E-01 0.10146E-01 0.55214E+01 0.55183E+01 0.29575E+01
|
||||
79 0.22729E-01 0.24867E-01 0.96591E-02 0.65283E+01 0.65244E+01 0.38823E+01
|
||||
80 0.20899E-01 0.22306E-01 0.86823E-02 0.71420E+01 0.71376E+01 0.40791E+01
|
||||
81 0.20770E-01 0.22454E-01 0.82137E-02 0.71144E+01 0.71099E+01 0.38457E+01
|
||||
82 0.21558E-01 0.24066E-01 0.89451E-02 0.73678E+01 0.73630E+01 0.42245E+01
|
||||
83 0.25567E-01 0.28972E-01 0.94407E-02 0.75629E+01 0.75568E+01 0.48329E+01
|
||||
84 0.24114E-01 0.27921E-01 0.87966E-02 0.76821E+01 0.76751E+01 0.52872E+01
|
||||
85 0.15939E-01 0.20164E-01 0.90897E-02 0.81215E+01 0.81139E+01 0.51809E+01
|
||||
86 0.19122E-01 0.23524E-01 0.91119E-02 0.86367E+01 0.86284E+01 0.52397E+01
|
||||
87 0.18213E-01 0.22767E-01 0.89329E-02 0.93999E+01 0.93912E+01 0.56109E+01
|
||||
88 0.13653E-01 0.17641E-01 0.82115E-02 0.10273E+02 0.10265E+02 0.62398E+01
|
||||
89 0.95920E-02 0.12126E-01 0.69489E-02 0.10651E+02 0.10644E+02 0.68103E+01
|
||||
90 0.65632E-02 0.80921E-02 0.59856E-02 0.10940E+02 0.10934E+02 0.73867E+01
|
||||
91 0.65229E-02 0.74606E-02 0.61070E-02 0.11436E+02 0.11430E+02 0.79135E+01
|
||||
92 0.60176E-02 0.69915E-02 0.62050E-02 0.12068E+02 0.12063E+02 0.86198E+01
|
||||
93 0.52451E-02 0.61092E-02 0.63831E-02 0.12760E+02 0.12755E+02 0.94593E+01
|
||||
94 0.45309E-02 0.53323E-02 0.69305E-02 0.13998E+02 0.13994E+02 0.10366E+02
|
||||
95 0.41188E-02 0.47827E-02 0.71835E-02 0.15242E+02 0.15239E+02 0.11269E+02
|
||||
96 0.34971E-02 0.36917E-02 0.64958E-02 0.15459E+02 0.15455E+02 0.11499E+02
|
||||
97 0.24320E-02 0.24605E-02 0.48523E-02 0.14449E+02 0.14446E+02 0.10882E+02
|
||||
98 0.16069E-02 0.17436E-02 0.37621E-02 0.11927E+02 0.11926E+02 0.97553E+01
|
||||
99 0.95125E-03 0.96734E-03 0.25954E-02 0.75826E+01 0.75822E+01 0.78406E+01
|
||||
100 0.35419E-03 0.35039E-03 0.75941E-03 0.36684E+01 0.36684E+01 0.41460E+01
|
||||
101 0.00000E+00 0.00000E+00 0.00000E+00 0.23111E+01 0.23111E+01 0.23111E+01
|
||||
102 0.56107E-03 0.24848E-03 0.14263E-02 0.45417E+01 0.45414E+01 0.40477E+01
|
||||
103 0.86281E-03 0.42073E-03 0.41138E-02 0.97254E+01 0.97226E+01 0.82129E+01
|
||||
104 0.89048E-03 0.37383E-03 0.49289E-02 0.12273E+02 0.12269E+02 0.97250E+01
|
||||
105 0.14265E-02 0.45669E-03 0.67746E-02 0.11645E+02 0.11641E+02 0.92176E+01
|
||||
106 0.32623E-02 0.63909E-03 0.10626E-01 0.11033E+02 0.11028E+02 0.90186E+01
|
||||
107 0.34981E-02 0.68859E-03 0.16430E-01 0.10445E+02 0.10440E+02 0.87177E+01
|
||||
108 0.36801E-02 0.75767E-03 0.18439E-01 0.97004E+01 0.96959E+01 0.82516E+01
|
||||
109 0.33909E-02 0.75532E-03 0.20523E-01 0.90362E+01 0.90329E+01 0.78332E+01
|
||||
110 0.41764E-02 0.93271E-03 0.20249E-01 0.85722E+01 0.85697E+01 0.76345E+01
|
||||
111 0.53713E-02 0.11768E-02 0.23665E-01 0.76902E+01 0.76899E+01 0.73659E+01
|
||||
112 0.41082E-02 0.99352E-03 0.36389E-01 0.68854E+01 0.68872E+01 0.68521E+01
|
||||
113 0.37708E-02 0.83986E-03 0.40959E-01 0.64842E+01 0.64867E+01 0.65006E+01
|
||||
114 0.58713E-02 0.11278E-02 0.56731E-01 0.61468E+01 0.61470E+01 0.62591E+01
|
||||
115 0.75065E-02 0.11424E-02 0.62084E-01 0.55001E+01 0.55002E+01 0.56362E+01
|
||||
116 0.62076E-02 0.99781E-03 0.65626E-01 0.48642E+01 0.48653E+01 0.51977E+01
|
||||
117 0.40803E-02 0.74975E-03 0.55179E-01 0.45367E+01 0.45381E+01 0.53063E+01
|
||||
118 0.38214E-02 0.69806E-03 0.80723E-01 0.45451E+01 0.45465E+01 0.55590E+01
|
||||
119 0.37666E-02 0.73705E-03 0.11719E+00 0.46242E+01 0.46245E+01 0.53464E+01
|
||||
120 0.46342E-02 0.69178E-03 0.12118E+00 0.44037E+01 0.44048E+01 0.48143E+01
|
||||
121 0.37204E-02 0.37492E-03 0.88200E-01 0.40578E+01 0.40619E+01 0.46633E+01
|
||||
122 0.25467E-02 0.18853E-03 0.94849E-01 0.41172E+01 0.41222E+01 0.48571E+01
|
||||
123 0.30090E-02 0.34186E-03 0.14957E+00 0.42198E+01 0.42234E+01 0.44171E+01
|
||||
124 0.29334E-02 0.39897E-03 0.17277E+00 0.40144E+01 0.40168E+01 0.34525E+01
|
||||
125 0.35786E-02 0.41782E-03 0.11806E+00 0.37714E+01 0.37735E+01 0.30616E+01
|
||||
126 0.35371E-02 0.47389E-03 0.11275E+00 0.37687E+01 0.37709E+01 0.38734E+01
|
||||
127 0.24809E-02 0.41377E-03 0.15858E+00 0.37560E+01 0.37566E+01 0.40323E+01
|
||||
128 0.26585E-02 0.49084E-03 0.15634E+00 0.36597E+01 0.36616E+01 0.26516E+01
|
||||
129 0.24229E-02 0.55577E-03 0.11869E+00 0.37550E+01 0.37551E+01 0.23564E+01
|
||||
130 0.29559E-02 0.90357E-03 0.11361E+00 0.35315E+01 0.35299E+01 0.23518E+01
|
||||
131 0.24373E-02 0.10013E-02 0.11662E+00 0.32269E+01 0.32264E+01 0.17797E+01
|
||||
132 0.20819E-02 0.11335E-02 0.13023E+00 0.27030E+01 0.27024E+01 0.12000E+01
|
||||
133 0.92717E-03 0.66667E-03 0.14780E+00 0.18271E+01 0.18273E+01 0.85762E+00
|
||||
134 0.67756E-03 0.62629E-03 0.16384E+00 0.12654E+01 0.12654E+01 0.59681E+00
|
||||
135 0.35133E-03 0.30514E-03 0.18230E+00 0.68345E+00 0.68366E+00 0.34032E+00
|
||||
136 0.21814E-03 0.16252E-03 0.19409E+00 0.33517E+00 0.33544E+00 0.19220E+00
|
||||
137 0.13623E-03 0.95314E-04 0.19650E+00 0.12716E+00 0.12752E+00 0.16076E+00
|
||||
138 0.11286E-03 0.80047E-04 0.23565E+00 0.65330E-01 0.65624E-01 0.16574E+00
|
||||
139 0.12522E-03 0.91640E-04 0.29385E+00 0.27294E-01 0.27486E-01 0.13357E+00
|
||||
140 0.11727E-03 0.92918E-04 0.25820E+00 0.15752E-01 0.15928E-01 0.82450E-01
|
||||
141 0.88293E-04 0.76835E-04 0.19346E+00 0.10796E-01 0.10960E-01 0.87923E-01
|
||||
142 0.11016E-03 0.10199E-03 0.24186E+00 0.72586E-02 0.74016E-02 0.90186E-01
|
||||
143 0.13783E-03 0.13986E-03 0.27214E+00 0.46363E-02 0.47445E-02 0.37295E-01
|
||||
144 0.93277E-04 0.10551E-03 0.17454E+00 0.30776E-02 0.31602E-02 0.18161E-01
|
||||
145 0.51280E-04 0.59566E-04 0.10853E+00 0.19543E-02 0.20205E-02 0.16410E-01
|
||||
146 0.58947E-04 0.71222E-04 0.12194E+00 0.10335E-02 0.10777E-02 0.83115E-02
|
||||
147 0.44392E-04 0.59010E-04 0.82489E-01 0.53601E-03 0.55972E-03 0.19362E-02
|
||||
148 0.14747E-04 0.20794E-04 0.28788E-01 0.34884E-03 0.36480E-03 0.10045E-02
|
||||
149 0.78226E-05 0.10786E-04 0.18910E-01 0.17348E-03 0.18327E-03 0.71678E-03
|
||||
150 0.49525E-05 0.72114E-05 0.11541E-01 0.55875E-04 0.59554E-04 0.22232E-03
|
||||
151 0.16193E-05 0.25286E-05 0.36433E-02 0.26934E-04 0.28490E-04 0.44147E-04
|
||||
152 0.40861E-06 0.65214E-06 0.11416E-02 0.12340E-04 0.13056E-04 0.22548E-04
|
||||
153 0.17267E-06 0.27434E-06 0.59796E-03 0.34203E-05 0.36607E-05 0.11290E-04
|
||||
154 0.76035E-07 0.12723E-06 0.25879E-03 0.77498E-06 0.83992E-06 0.29597E-05
|
||||
155 0.20145E-07 0.35836E-07 0.67842E-04 0.30189E-06 0.32195E-06 0.54167E-06
|
||||
156 0.39558E-08 0.70708E-08 0.17809E-04 0.12644E-06 0.13401E-06 0.22851E-06
|
||||
157 0.14633E-08 0.25119E-08 0.90159E-05 0.33870E-07 0.36349E-07 0.11261E-06
|
||||
158 0.59928E-09 0.10766E-08 0.38067E-05 0.61645E-08 0.67653E-08 0.29761E-07
|
||||
159 0.13404E-09 0.25659E-09 0.88224E-06 0.19874E-08 0.21227E-08 0.48330E-08
|
||||
160 0.20516E-10 0.37776E-10 0.18772E-06 0.92702E-09 0.97061E-09 0.17750E-08
|
||||
161 0.71960E-11 0.11443E-10 0.95302E-07 0.27663E-09 0.29056E-09 0.89757E-09
|
||||
162 0.26706E-11 0.43748E-11 0.40507E-07 0.45145E-10 0.48067E-10 0.24056E-09
|
||||
163 0.45829E-12 0.80326E-12 0.84236E-08 0.96992E-11 0.10135E-10 0.34401E-10
|
||||
164 0.57649E-13 0.86938E-13 0.13780E-08 0.49298E-11 0.50213E-11 0.10593E-10
|
||||
165 0.25786E-13 0.28845E-13 0.69582E-09 0.17626E-11 0.17818E-11 0.55693E-11
|
||||
166 0.89610E-14 0.95141E-14 0.30471E-09 0.30589E-12 0.30750E-12 0.15314E-11
|
||||
167 0.11580E-14 0.11675E-14 0.58116E-10 0.38909E-13 0.38944E-13 0.19231E-12
|
||||
168 0.15092E-15 0.14792E-15 0.70026E-11 0.17670E-13 0.17668E-13 0.45640E-13
|
||||
169 0.11269E-15 0.10453E-15 0.34375E-11 0.78748E-14 0.78230E-14 0.25534E-13
|
||||
170 0.56796E-16 0.45108E-16 0.15894E-11 0.16645E-14 0.16097E-14 0.73916E-14
|
||||
171 0.13310E-16 0.79195E-17 0.28514E-12 0.16508E-15 0.15077E-15 0.83793E-15
|
||||
172 0.15691E-17 0.81530E-18 0.24828E-13 0.43488E-16 0.40995E-16 0.13716E-15
|
||||
173 0.56021E-18 0.38281E-18 0.11307E-13 0.25029E-16 0.22602E-16 0.82423E-16
|
||||
174 0.36836E-18 0.20789E-18 0.56552E-14 0.74109E-17 0.59766E-17 0.25915E-16
|
||||
175 0.95655E-19 0.42921E-19 0.96419E-15 0.86457E-18 0.59305E-18 0.27591E-17
|
||||
176 0.50884E-20 0.21269E-20 0.44153E-16 0.84612E-19 0.65529E-19 0.24725E-18
|
||||
177 0.13630E-20 0.79967E-21 0.23843E-16 0.62753E-19 0.46361E-19 0.17077E-18
|
||||
178 0.10056E-20 0.49359E-21 0.13542E-16 0.30002E-19 0.19451E-19 0.63720E-19
|
||||
179 0.38220E-25 0.25110E-25 0.16710E-20 0.91565E-23 0.69406E-23 0.14393E-22
|
||||
180 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
181 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
182 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
183 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
184 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
185 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
186 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
187 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
188 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
189 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
190 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
191 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
192 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
193 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
194 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
195 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
196 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
197 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
198 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
199 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
200 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
201 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
|
||||
|
|
@ -0,0 +1,161 @@
|
|||
|
||||
Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:38:24
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Atomic positions and unit cell read from directory:
|
||||
./diam.save/
|
||||
|
||||
file C_3.98148.UPF: wavefunction(s) 3d renormalized
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 367 367 127 4645 4645 965
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 6.6425 a.u.
|
||||
unit-cell volume = 73.2698 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 7.96
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 60.0000 Ry
|
||||
charge density cutoff = 240.0000 Ry
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for C read from file:
|
||||
../pp/C_3.98148.UPF
|
||||
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 461 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
C 3.98 12.01078 C ( 1.00)
|
||||
|
||||
48 Sym. Ops., with inversion, found (24 have fractional translation)
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 216 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
||||
|
||||
Number of k-points >= 100: set verbosity='high' to print them.
|
||||
|
||||
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
|
||||
NL pseudopotentials 0.07 Mb ( 589, 8)
|
||||
Each V/rho on FFT grid 0.21 Mb ( 13824)
|
||||
Each G-vector array 0.04 Mb ( 4645)
|
||||
G-vector shells 0.00 Mb ( 92)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
|
||||
The potential is recalculated from file :
|
||||
./diam.save/charge-density.dat
|
||||
|
||||
Starting wfc are 18 randomized atomic wfcs
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.26E-12, avg # of iterations = 10.8
|
||||
|
||||
total cpu time spent up to now is 12.6 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
Number of k-points >= 100: set verbosity='high' to print the bands.
|
||||
|
||||
the Fermi energy is 12.9037 ev
|
||||
|
||||
Writing output data file diam.save
|
||||
|
||||
init_run : 0.07s CPU 0.07s WALL ( 1 calls)
|
||||
electrons : 11.38s CPU 12.07s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 11.38s CPU 12.07s WALL ( 1 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.03s CPU 0.02s WALL ( 216 calls)
|
||||
cegterg : 8.15s CPU 8.62s WALL ( 216 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 10.31s CPU 10.94s WALL ( 2761 calls)
|
||||
g_psi : 0.13s CPU 0.12s WALL ( 2329 calls)
|
||||
cdiaghg : 0.21s CPU 0.21s WALL ( 2545 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.09s CPU 0.10s WALL ( 2761 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.10s CPU 0.10s WALL ( 2761 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 3 calls)
|
||||
fftw : 9.49s CPU 10.12s WALL ( 27280 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 216 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatter : 0.36s CPU 0.51s WALL ( 27283 calls)
|
||||
|
||||
PWSCF : 12.14s CPU 12.98s WALL
|
||||
|
||||
|
||||
This run was terminated on: 12:38:37 15Jul2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,258 @@
|
|||
|
||||
Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:36:36
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file C_3.98148.UPF: wavefunction(s) 3d renormalized
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 367 367 121 4645 4645 941
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 6.6425 a.u.
|
||||
unit-cell volume = 73.2698 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 7.96
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 60.0000 Ry
|
||||
charge density cutoff = 240.0000 Ry
|
||||
convergence threshold = 1.0E-10
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for C read from file:
|
||||
../pp/C_3.98148.UPF
|
||||
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 461 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
C 3.98 12.01078 C ( 1.00)
|
||||
|
||||
48 Sym. Ops., with inversion, found (24 have fractional translation)
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 110 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
||||
|
||||
Number of k-points >= 100: set verbosity='high' to print them.
|
||||
|
||||
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.04 Mb ( 585, 4)
|
||||
NL pseudopotentials 0.07 Mb ( 585, 8)
|
||||
Each V/rho on FFT grid 0.21 Mb ( 13824)
|
||||
Each G-vector array 0.04 Mb ( 4645)
|
||||
G-vector shells 0.00 Mb ( 92)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.14 Mb ( 585, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 1.69 Mb ( 13824, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.96289, renormalised to 7.96296
|
||||
Starting wfc are 18 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.4 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.8 secs
|
||||
|
||||
total energy = -22.62638878 Ry
|
||||
Harris-Foulkes estimate = -22.69686674 Ry
|
||||
estimated scf accuracy < 0.13572267 Ry
|
||||
|
||||
iteration # 2 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.70E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 4.8 secs
|
||||
|
||||
total energy = -22.63799000 Ry
|
||||
Harris-Foulkes estimate = -22.63861065 Ry
|
||||
estimated scf accuracy < 0.00218161 Ry
|
||||
|
||||
iteration # 3 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.74E-05, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 6.0 secs
|
||||
|
||||
total energy = -22.63837045 Ry
|
||||
Harris-Foulkes estimate = -22.63838649 Ry
|
||||
estimated scf accuracy < 0.00007433 Ry
|
||||
|
||||
iteration # 4 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.33E-07, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 7.2 secs
|
||||
|
||||
total energy = -22.63838587 Ry
|
||||
Harris-Foulkes estimate = -22.63838759 Ry
|
||||
estimated scf accuracy < 0.00000291 Ry
|
||||
|
||||
iteration # 5 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.65E-08, avg # of iterations = 2.4
|
||||
|
||||
total cpu time spent up to now is 8.5 secs
|
||||
|
||||
total energy = -22.63838688 Ry
|
||||
Harris-Foulkes estimate = -22.63838691 Ry
|
||||
estimated scf accuracy < 0.00000006 Ry
|
||||
|
||||
iteration # 6 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.87E-10, avg # of iterations = 2.6
|
||||
|
||||
total cpu time spent up to now is 9.8 secs
|
||||
|
||||
total energy = -22.63838690 Ry
|
||||
Harris-Foulkes estimate = -22.63838691 Ry
|
||||
estimated scf accuracy < 2.1E-10 Ry
|
||||
|
||||
iteration # 7 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.58E-12, avg # of iterations = 3.4
|
||||
|
||||
total cpu time spent up to now is 11.3 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
Number of k-points >= 100: set verbosity='high' to print the bands.
|
||||
|
||||
the Fermi energy is 13.1961 ev
|
||||
|
||||
! total energy = -22.63838690 Ry
|
||||
Harris-Foulkes estimate = -22.63838690 Ry
|
||||
estimated scf accuracy < 1.2E-12 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 8.32933016 Ry
|
||||
hartree contribution = 1.83496546 Ry
|
||||
xc contribution = -7.09158544 Ry
|
||||
ewald contribution = -25.71114825 Ry
|
||||
smearing contrib. (-TS) = 0.00005116 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -0.15
|
||||
-0.00000103 0.00000000 0.00000000 -0.15 0.00 0.00
|
||||
0.00000000 -0.00000103 -0.00000000 0.00 -0.15 -0.00
|
||||
0.00000000 -0.00000000 -0.00000103 0.00 -0.00 -0.15
|
||||
|
||||
|
||||
Writing output data file diam.save
|
||||
|
||||
init_run : 1.70s CPU 2.09s WALL ( 1 calls)
|
||||
electrons : 8.72s CPU 8.86s WALL ( 1 calls)
|
||||
forces : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
stress : 0.20s CPU 0.21s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 1.64s CPU 1.89s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 7.42s CPU 7.54s WALL ( 7 calls)
|
||||
sum_band : 1.27s CPU 1.29s WALL ( 7 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.23s CPU 0.21s WALL ( 1870 calls)
|
||||
cegterg : 7.20s CPU 7.33s WALL ( 770 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 8.18s CPU 8.39s WALL ( 2706 calls)
|
||||
g_psi : 0.08s CPU 0.08s WALL ( 1826 calls)
|
||||
cdiaghg : 0.14s CPU 0.26s WALL ( 2596 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.08s CPU 0.08s WALL ( 2706 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.11s CPU 0.14s WALL ( 3256 calls)
|
||||
fft : 0.01s CPU 0.06s WALL ( 36 calls)
|
||||
fftw : 8.55s CPU 8.77s WALL ( 24964 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 110 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatter : 0.30s CPU 0.35s WALL ( 25000 calls)
|
||||
|
||||
PWSCF : 10.89s CPU 11.86s WALL
|
||||
|
||||
|
||||
This run was terminated on: 12:36:48 15Jul2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
prefix = 'diam'
|
||||
restart_mode = 'from_scratch'
|
||||
wf_collect = .false.
|
||||
pseudo_dir = '../pp/'
|
||||
outdir = './'
|
||||
tprnfor = .true.
|
||||
tstress = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 2
|
||||
celldm(1) = 6.64245
|
||||
nat = 2
|
||||
ntyp = 1
|
||||
ecutwfc = 60
|
||||
occupations = 'smearing'
|
||||
smearing = 'mp'
|
||||
degauss = 0.02
|
||||
nbnd = 4
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 12.01078 C_3.98148.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
C 0.00 0.00 0.00
|
||||
C 0.25 0.25 0.25
|
||||
K_POINTS automatic
|
||||
8 8 8 1 1 1
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,555 @@
|
|||
|
||||
Program PWSCF v.5.2.0 (svn rev. 11607) starts on 6Jul2015 at 17:46:50
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file C_3.98148.UPF: wavefunction(s) 3d renormalized
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 367 367 121 4645 4645 941
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 6.6425 a.u.
|
||||
unit-cell volume = 73.2698 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 7.96
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 60.0000 Ry
|
||||
charge density cutoff = 240.0000 Ry
|
||||
convergence threshold = 1.0E-10
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for C read from file:
|
||||
../pp/C_3.98148.UPF
|
||||
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 461 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
C 3.98 12.01078 C ( 1.00)
|
||||
|
||||
48 Sym. Ops., with inversion, found (24 have fractional translation)
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 60 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125
|
||||
k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375
|
||||
k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375
|
||||
k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375
|
||||
k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375
|
||||
k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375
|
||||
k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375
|
||||
k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375
|
||||
k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375
|
||||
k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750
|
||||
k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750
|
||||
k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750
|
||||
k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750
|
||||
k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750
|
||||
k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750
|
||||
k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375
|
||||
k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750
|
||||
k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750
|
||||
k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750
|
||||
k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750
|
||||
k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750
|
||||
k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375
|
||||
k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750
|
||||
k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750
|
||||
k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750
|
||||
k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750
|
||||
k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375
|
||||
k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750
|
||||
k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750
|
||||
k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375
|
||||
k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750
|
||||
k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375
|
||||
k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125
|
||||
k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375
|
||||
k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375
|
||||
k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375
|
||||
k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375
|
||||
k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375
|
||||
k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375
|
||||
k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750
|
||||
k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750
|
||||
k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750
|
||||
k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750
|
||||
k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375
|
||||
k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750
|
||||
k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750
|
||||
k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750
|
||||
k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375
|
||||
k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750
|
||||
k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375
|
||||
k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125
|
||||
k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375
|
||||
k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375
|
||||
k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375
|
||||
k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375
|
||||
k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750
|
||||
k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750
|
||||
k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375
|
||||
k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125
|
||||
k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375
|
||||
|
||||
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.04 Mb ( 586, 4)
|
||||
NL pseudopotentials 0.07 Mb ( 586, 8)
|
||||
Each V/rho on FFT grid 0.21 Mb ( 13824)
|
||||
Each G-vector array 0.04 Mb ( 4645)
|
||||
G-vector shells 0.00 Mb ( 92)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.14 Mb ( 586, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 1.69 Mb ( 13824, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.96289, renormalised to 7.96296
|
||||
Starting wfc are 18 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.2 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
total energy = -22.62636194 Ry
|
||||
Harris-Foulkes estimate = -22.69684614 Ry
|
||||
estimated scf accuracy < 0.13574272 Ry
|
||||
|
||||
iteration # 2 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.70E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 2.5 secs
|
||||
|
||||
total energy = -22.63796829 Ry
|
||||
Harris-Foulkes estimate = -22.63858855 Ry
|
||||
estimated scf accuracy < 0.00218088 Ry
|
||||
|
||||
iteration # 3 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.74E-05, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 3.1 secs
|
||||
|
||||
total energy = -22.63834479 Ry
|
||||
Harris-Foulkes estimate = -22.63836045 Ry
|
||||
estimated scf accuracy < 0.00007346 Ry
|
||||
|
||||
iteration # 4 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.23E-07, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 3.8 secs
|
||||
|
||||
total energy = -22.63836050 Ry
|
||||
Harris-Foulkes estimate = -22.63836212 Ry
|
||||
estimated scf accuracy < 0.00000273 Ry
|
||||
|
||||
iteration # 5 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.43E-08, avg # of iterations = 2.4
|
||||
|
||||
total cpu time spent up to now is 4.5 secs
|
||||
|
||||
total energy = -22.63836149 Ry
|
||||
Harris-Foulkes estimate = -22.63836152 Ry
|
||||
estimated scf accuracy < 0.00000007 Ry
|
||||
|
||||
iteration # 6 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.39E-10, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 5.3 secs
|
||||
|
||||
total energy = -22.63836152 Ry
|
||||
Harris-Foulkes estimate = -22.63836152 Ry
|
||||
estimated scf accuracy < 2.6E-10 Ry
|
||||
|
||||
iteration # 7 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.33E-12, avg # of iterations = 3.3
|
||||
|
||||
total cpu time spent up to now is 6.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k =-0.0625 0.0625 0.0625 ( 558 PWs) bands (ev):
|
||||
|
||||
-7.8950 13.0542 13.5986 13.5986
|
||||
|
||||
k =-0.1875 0.1875-0.0625 ( 565 PWs) bands (ev):
|
||||
|
||||
-7.2991 10.6736 11.9626 13.2634
|
||||
|
||||
k =-0.3125 0.3125-0.1875 ( 576 PWs) bands (ev):
|
||||
|
||||
-5.8273 6.4627 10.9234 12.1476
|
||||
|
||||
k =-0.4375 0.4375-0.3125 ( 579 PWs) bands (ev):
|
||||
|
||||
-3.5567 2.3957 10.4301 11.1842
|
||||
|
||||
k = 0.4375-0.4375 0.5625 ( 574 PWs) bands (ev):
|
||||
|
||||
-1.9286 0.2985 10.5411 10.6940
|
||||
|
||||
k = 0.3125-0.3125 0.4375 ( 583 PWs) bands (ev):
|
||||
|
||||
-4.3902 3.6885 10.7880 11.2038
|
||||
|
||||
k = 0.1875-0.1875 0.3125 ( 572 PWs) bands (ev):
|
||||
|
||||
-6.4126 7.8871 11.4847 12.2660
|
||||
|
||||
k = 0.0625-0.0625 0.1875 ( 567 PWs) bands (ev):
|
||||
|
||||
-7.5966 11.9185 12.6363 13.2620
|
||||
|
||||
k =-0.0625 0.3125 0.0625 ( 569 PWs) bands (ev):
|
||||
|
||||
-7.0023 10.5852 11.3600 12.2308
|
||||
|
||||
k =-0.1875 0.4375-0.0625 ( 574 PWs) bands (ev):
|
||||
|
||||
-5.8258 8.0429 9.5919 11.3489
|
||||
|
||||
k =-0.3125 0.5625-0.1875 ( 578 PWs) bands (ev):
|
||||
|
||||
-3.8207 4.1104 8.9755 10.1735
|
||||
|
||||
k = 0.5625-0.3125 0.6875 ( 574 PWs) bands (ev):
|
||||
|
||||
-1.4055 0.8392 8.5915 9.7283
|
||||
|
||||
k = 0.4375-0.1875 0.5625 ( 577 PWs) bands (ev):
|
||||
|
||||
-3.0005 2.8815 8.2815 10.4342
|
||||
|
||||
k = 0.3125-0.0625 0.4375 ( 575 PWs) bands (ev):
|
||||
|
||||
-5.2459 6.7626 8.5870 11.6488
|
||||
|
||||
k = 0.1875 0.0625 0.3125 ( 569 PWs) bands (ev):
|
||||
|
||||
-6.7069 9.3264 10.7885 12.6172
|
||||
|
||||
k =-0.0625 0.5625 0.0625 ( 574 PWs) bands (ev):
|
||||
|
||||
-4.9516 7.9361 9.0569 9.1727
|
||||
|
||||
k =-0.1875 0.6875-0.0625 ( 580 PWs) bands (ev):
|
||||
|
||||
-3.2426 5.6775 7.4465 8.3193
|
||||
|
||||
k = 0.6875-0.1875 0.8125 ( 575 PWs) bands (ev):
|
||||
|
||||
-0.8810 2.6727 5.9522 8.2102
|
||||
|
||||
k = 0.5625-0.0625 0.6875 ( 578 PWs) bands (ev):
|
||||
|
||||
-0.9352 2.8318 5.0066 9.0265
|
||||
|
||||
k = 0.4375 0.0625 0.5625 ( 572 PWs) bands (ev):
|
||||
|
||||
-3.2647 4.5413 6.5771 10.3613
|
||||
|
||||
k = 0.3125 0.1875 0.4375 ( 578 PWs) bands (ev):
|
||||
|
||||
-4.9586 5.1837 9.9699 11.4620
|
||||
|
||||
k =-0.0625 0.8125 0.0625 ( 577 PWs) bands (ev):
|
||||
|
||||
-1.8409 4.2115 7.2548 7.6575
|
||||
|
||||
k = 0.8125-0.0625 0.9375 ( 580 PWs) bands (ev):
|
||||
|
||||
0.2684 2.2355 6.0659 7.1827
|
||||
|
||||
k = 0.6875 0.0625 0.8125 ( 575 PWs) bands (ev):
|
||||
|
||||
0.6259 2.2203 4.4112 7.9100
|
||||
|
||||
k = 0.5625 0.1875 0.6875 ( 571 PWs) bands (ev):
|
||||
|
||||
-0.8984 1.3715 6.8569 9.2516
|
||||
|
||||
k = 0.4375 0.3125 0.5625 ( 579 PWs) bands (ev):
|
||||
|
||||
-2.5029 1.3847 9.7441 10.5453
|
||||
|
||||
k =-0.0625-0.9375 0.0625 ( 582 PWs) bands (ev):
|
||||
|
||||
0.0471 2.0929 6.9299 7.3700
|
||||
|
||||
k =-0.1875-0.8125-0.0625 ( 579 PWs) bands (ev):
|
||||
|
||||
-1.5830 4.1385 6.5148 7.5201
|
||||
|
||||
k =-0.3125-0.6875-0.1875 ( 574 PWs) bands (ev):
|
||||
|
||||
-2.4407 3.2732 7.7091 8.8981
|
||||
|
||||
k =-0.0625-0.6875 0.0625 ( 574 PWs) bands (ev):
|
||||
|
||||
-3.5186 6.2533 7.9508 8.2252
|
||||
|
||||
k =-0.1875-0.5625-0.0625 ( 574 PWs) bands (ev):
|
||||
|
||||
-4.6656 6.8655 8.4969 9.7577
|
||||
|
||||
k =-0.0625-0.4375 0.0625 ( 574 PWs) bands (ev):
|
||||
|
||||
-6.1176 9.2667 10.1219 10.7700
|
||||
|
||||
k =-0.1875 0.1875 0.1875 ( 567 PWs) bands (ev):
|
||||
|
||||
-7.0026 9.2908 12.5401 12.5401
|
||||
|
||||
k =-0.3125 0.3125 0.0625 ( 570 PWs) bands (ev):
|
||||
|
||||
-6.1192 8.0015 9.7112 12.5068
|
||||
|
||||
k =-0.4375 0.4375-0.0625 ( 575 PWs) bands (ev):
|
||||
|
||||
-4.3867 5.5696 7.5291 11.3513
|
||||
|
||||
k = 0.4375-0.4375 0.8125 ( 574 PWs) bands (ev):
|
||||
|
||||
-1.9683 1.9074 7.5448 10.1529
|
||||
|
||||
k = 0.3125-0.3125 0.6875 ( 574 PWs) bands (ev):
|
||||
|
||||
-1.9562 1.8701 8.2946 9.4491
|
||||
|
||||
k = 0.1875-0.1875 0.5625 ( 577 PWs) bands (ev):
|
||||
|
||||
-4.3817 5.4944 9.4305 9.5578
|
||||
|
||||
k =-0.1875 0.4375 0.1875 ( 578 PWs) bands (ev):
|
||||
|
||||
-5.5353 6.6027 10.3975 11.1806
|
||||
|
||||
k =-0.3125 0.5625 0.0625 ( 575 PWs) bands (ev):
|
||||
|
||||
-4.0990 5.6738 7.5665 10.2077
|
||||
|
||||
k = 0.5625-0.3125 0.9375 ( 571 PWs) bands (ev):
|
||||
|
||||
-1.9115 3.7127 5.8011 8.8405
|
||||
|
||||
k = 0.4375-0.1875 0.8125 ( 570 PWs) bands (ev):
|
||||
|
||||
-0.3786 1.8240 6.1694 8.0126
|
||||
|
||||
k = 0.3125-0.0625 0.6875 ( 572 PWs) bands (ev):
|
||||
|
||||
-2.6993 4.7285 6.6779 8.5324
|
||||
|
||||
k =-0.1875 0.6875 0.1875 ( 576 PWs) bands (ev):
|
||||
|
||||
-2.9709 4.5568 7.6840 8.6606
|
||||
|
||||
k = 0.6875-0.1875 1.0625 ( 574 PWs) bands (ev):
|
||||
|
||||
-1.0843 3.7660 5.8330 7.1767
|
||||
|
||||
k = 0.5625-0.0625 0.9375 ( 576 PWs) bands (ev):
|
||||
|
||||
1.0790 2.4331 4.7558 6.0460
|
||||
|
||||
k = 0.4375 0.0625 0.8125 ( 571 PWs) bands (ev):
|
||||
|
||||
-0.3962 3.0644 5.2101 7.1841
|
||||
|
||||
k =-0.1875-1.0625 0.1875 ( 575 PWs) bands (ev):
|
||||
|
||||
0.4439 2.2773 4.9618 7.8587
|
||||
|
||||
k =-0.3125-0.9375 0.0625 ( 579 PWs) bands (ev):
|
||||
|
||||
0.6668 2.4157 5.2031 6.5908
|
||||
|
||||
k =-0.1875-0.8125 0.1875 ( 576 PWs) bands (ev):
|
||||
|
||||
-1.3368 3.6324 5.9372 8.1293
|
||||
|
||||
k =-0.3125 0.3125 0.3125 ( 574 PWs) bands (ev):
|
||||
|
||||
-5.2476 4.9860 11.5270 11.5270
|
||||
|
||||
k =-0.4375 0.4375 0.1875 ( 576 PWs) bands (ev):
|
||||
|
||||
-4.1064 3.9203 9.1447 11.3033
|
||||
|
||||
k = 0.4375-0.4375 1.0625 ( 574 PWs) bands (ev):
|
||||
|
||||
-2.1895 3.5704 5.6906 10.0166
|
||||
|
||||
k = 0.3125-0.3125 0.9375 ( 573 PWs) bands (ev):
|
||||
|
||||
0.0637 2.2525 4.4575 8.7819
|
||||
|
||||
k =-0.3125 0.5625 0.3125 ( 586 PWs) bands (ev):
|
||||
|
||||
-3.2757 2.6300 10.0227 10.0629
|
||||
|
||||
k = 0.5625-0.3125 1.1875 ( 572 PWs) bands (ev):
|
||||
|
||||
-1.6946 2.1304 7.3912 9.1125
|
||||
|
||||
k = 0.4375-0.1875 1.0625 ( 573 PWs) bands (ev):
|
||||
|
||||
0.3215 2.4101 4.6254 7.5536
|
||||
|
||||
k =-0.3125-1.1875 0.3125 ( 574 PWs) bands (ev):
|
||||
|
||||
-0.6256 1.5754 6.3304 9.0099
|
||||
|
||||
k =-0.4375 0.4375 0.4375 ( 577 PWs) bands (ev):
|
||||
|
||||
-2.7757 1.1241 10.9753 10.9753
|
||||
|
||||
k = 0.4375-0.4375 1.3125 ( 575 PWs) bands (ev):
|
||||
|
||||
-1.6683 0.5753 9.2776 10.3969
|
||||
|
||||
the Fermi energy is 13.2796 ev
|
||||
|
||||
! total energy = -22.63836152 Ry
|
||||
Harris-Foulkes estimate = -22.63836152 Ry
|
||||
estimated scf accuracy < 9.4E-13 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 8.32947238 Ry
|
||||
hartree contribution = 1.83501693 Ry
|
||||
xc contribution = -7.09160254 Ry
|
||||
ewald contribution = -25.71114825 Ry
|
||||
smearing contrib. (-TS) = -0.00010003 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
|
||||
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 0.17
|
||||
0.00000115 -0.00000000 -0.00000000 0.17 -0.00 -0.00
|
||||
-0.00000000 0.00000115 0.00000000 -0.00 0.17 0.00
|
||||
-0.00000000 0.00000000 0.00000115 -0.00 0.00 0.17
|
||||
|
||||
|
||||
Writing output data file diam.save
|
||||
|
||||
init_run : 0.96s CPU 1.08s WALL ( 1 calls)
|
||||
electrons : 4.77s CPU 4.85s WALL ( 1 calls)
|
||||
forces : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
stress : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.90s CPU 1.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 4.05s CPU 4.12s WALL ( 7 calls)
|
||||
sum_band : 0.70s CPU 0.71s WALL ( 7 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.13s CPU 0.12s WALL ( 1020 calls)
|
||||
cegterg : 3.93s CPU 4.00s WALL ( 420 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 4.48s CPU 4.60s WALL ( 1472 calls)
|
||||
g_psi : 0.05s CPU 0.04s WALL ( 992 calls)
|
||||
cdiaghg : 0.08s CPU 0.11s WALL ( 1412 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.05s CPU 0.04s WALL ( 1472 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.06s CPU 0.08s WALL ( 1772 calls)
|
||||
fft : 0.01s CPU 0.04s WALL ( 36 calls)
|
||||
fftw : 4.69s CPU 4.79s WALL ( 13600 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 60 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatter : 0.16s CPU 0.20s WALL ( 13636 calls)
|
||||
|
||||
PWSCF : 6.02s CPU 6.36s WALL
|
||||
|
||||
|
||||
This run was terminated on: 17:46:57 6Jul2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
--
|
||||
&inputph
|
||||
prefix = 'diam',
|
||||
epsil = .false.,
|
||||
fildyn = 'diam.dyn',
|
||||
ldisp = .true.
|
||||
fildvscf = 'dvscf'
|
||||
nq1=6,
|
||||
nq2=6,
|
||||
nq3=6,
|
||||
tr2_ph = 1.0d-12,
|
||||
/
|
||||
|
|
@ -0,0 +1,32 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
|
||||
import numpy as np
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
for iqpt in np.arange(1,nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
prefix = 'diam'
|
||||
restart_mode = 'from_scratch'
|
||||
wf_collect = .false.
|
||||
pseudo_dir = '../pp'
|
||||
outdir = './'
|
||||
tprnfor = .true.
|
||||
tstress = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 2
|
||||
celldm(1) = 6.64245
|
||||
nat = 2
|
||||
ntyp = 1
|
||||
ecutwfc = 60
|
||||
occupations = 'smearing'
|
||||
smearing = 'mp'
|
||||
degauss = 0.02
|
||||
nbnd = 4
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
C 12.01078 C_3.98148.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
C 0.00 0.00 0.00
|
||||
C 0.25 0.25 0.25
|
||||
K_POINTS automatic
|
||||
8 8 8 1 1 1
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,87 @@
|
|||
--
|
||||
&inputepw
|
||||
prefix = 'gan'
|
||||
amass(1) = 69.723
|
||||
amass(2) = 14.007
|
||||
outdir = './'
|
||||
|
||||
elph = .true.
|
||||
kmaps = .false.
|
||||
epbwrite = .true.
|
||||
epbread = .false.
|
||||
|
||||
epwwrite = .true.
|
||||
epwread = .false.
|
||||
|
||||
nbndsub = 18
|
||||
nbndskip = 0
|
||||
|
||||
wannierize = .true.
|
||||
num_iter = 500
|
||||
!dis_win_max = 11
|
||||
!dis_froz_max= 11
|
||||
proj(1) = 'N:sp3'
|
||||
proj(2) = 'Ga:d'
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
elecselfen = .false.
|
||||
phonselfen = .false.
|
||||
a2f = .false.
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 3.0
|
||||
eptemp = 300.0
|
||||
degaussw = 0.1
|
||||
efermi_read = .true.
|
||||
fermi_energy= 9.9775
|
||||
|
||||
dvscf_dir = '../phonons/save'
|
||||
filqf = 'gan_band.qpt'
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
|
||||
nkf1 = 10
|
||||
nkf2 = 10
|
||||
nkf3 = 10
|
||||
/
|
||||
28 cartesian
|
||||
0.000000000 0.000000000 0.000000000 1
|
||||
0.000000000 0.000000000 0.102242373 1
|
||||
0.000000000 0.000000000 0.204484747 1
|
||||
0.000000000 0.000000000 -0.306727120 1
|
||||
0.000000000 0.192450090 0.000000000 1
|
||||
0.000000000 0.192450090 0.102242373 1
|
||||
0.000000000 0.192450090 0.204484747 1
|
||||
0.000000000 0.192450090 -0.306727120 1
|
||||
0.000000000 0.384900179 0.000000000 1
|
||||
0.000000000 0.384900179 0.102242373 1
|
||||
0.000000000 0.384900179 0.204484747 1
|
||||
0.000000000 0.384900179 -0.306727120 1
|
||||
0.000000000 -0.577350269 0.000000000 1
|
||||
0.000000000 -0.577350269 0.102242373 1
|
||||
0.000000000 -0.577350269 0.204484747 1
|
||||
0.000000000 -0.577350269 -0.306727120 1
|
||||
0.166666667 0.288675135 0.000000000 1
|
||||
0.166666667 0.288675135 0.102242373 1
|
||||
0.166666667 0.288675135 0.204484747 1
|
||||
0.166666667 0.288675135 -0.306727120 1
|
||||
0.166666667 0.481125224 0.000000000 1
|
||||
0.166666667 0.481125224 0.102242373 1
|
||||
0.166666667 0.481125224 0.204484747 1
|
||||
0.166666667 0.481125224 -0.306727120 1
|
||||
0.333333333 0.577350269 0.000000000 1
|
||||
0.333333333 0.577350269 0.102242373 1
|
||||
0.333333333 0.577350269 0.204484747 1
|
||||
0.333333333 0.577350269 -0.306727120 1
|
||||
|
|
@ -0,0 +1,232 @@
|
|||
231 crystal
|
||||
0.0000000 0.0000000 0.0000000 1
|
||||
0.0166667 -0.0083333 0.0000000 0
|
||||
0.0333333 -0.0166667 0.0000000 0
|
||||
0.0500000 -0.0250000 0.0000000 0
|
||||
0.0666667 -0.0333333 0.0000000 0
|
||||
0.0833333 -0.0416667 0.0000000 0
|
||||
0.1000000 -0.0500000 0.0000000 0
|
||||
0.1166667 -0.0583333 0.0000000 0
|
||||
0.1333333 -0.0666667 0.0000000 0
|
||||
0.1500000 -0.0750000 0.0000000 0
|
||||
0.1666667 -0.0833333 0.0000000 0
|
||||
0.1833333 -0.0916667 0.0000000 0
|
||||
0.2000000 -0.1000000 0.0000000 0
|
||||
0.2166667 -0.1083333 0.0000000 0
|
||||
0.2333333 -0.1166667 0.0000000 0
|
||||
0.2500000 -0.1250000 0.0000000 0
|
||||
0.2666667 -0.1333333 0.0000000 0
|
||||
0.2833333 -0.1416667 0.0000000 0
|
||||
0.3000000 -0.1500000 0.0000000 0
|
||||
0.3166667 -0.1583333 0.0000000 0
|
||||
0.3333333 -0.1666667 0.0000000 0
|
||||
0.3500000 -0.1750000 0.0000000 0
|
||||
0.3666667 -0.1833333 0.0000000 0
|
||||
0.3833333 -0.1916667 0.0000000 0
|
||||
0.4000000 -0.2000000 0.0000000 0
|
||||
0.4166667 -0.2083333 0.0000000 0
|
||||
0.4333333 -0.2166667 0.0000000 0
|
||||
0.4500000 -0.2250000 0.0000000 0
|
||||
0.4666667 -0.2333333 0.0000000 0
|
||||
0.4833333 -0.2416667 0.0000000 0
|
||||
0.5000000 -0.2500000 0.0000000 0
|
||||
0.5166667 -0.2583333 0.0000000 0
|
||||
0.5333333 -0.2666667 0.0000000 0
|
||||
0.5500000 -0.2750000 0.0000000 0
|
||||
0.5666667 -0.2833333 0.0000000 0
|
||||
0.5833333 -0.2916667 0.0000000 0
|
||||
0.6000000 -0.3000000 0.0000000 0
|
||||
0.6166667 -0.3083333 0.0000000 0
|
||||
0.6333333 -0.3166667 0.0000000 0
|
||||
0.6500000 -0.3250000 0.0000000 0
|
||||
0.6666667 -0.3333333 0.0000000 0
|
||||
0.6583333 -0.3166667 0.0000000 0
|
||||
0.6500000 -0.3000000 0.0000000 0
|
||||
0.6416667 -0.2833333 0.0000000 0
|
||||
0.6333333 -0.2666667 0.0000000 0
|
||||
0.6250000 -0.2500000 0.0000000 0
|
||||
0.6166667 -0.2333333 0.0000000 0
|
||||
0.6083333 -0.2166667 0.0000000 0
|
||||
0.6000000 -0.2000000 0.0000000 0
|
||||
0.5916667 -0.1833333 0.0000000 0
|
||||
0.5833333 -0.1666667 0.0000000 0
|
||||
0.5750000 -0.1500000 0.0000000 0
|
||||
0.5666667 -0.1333333 0.0000000 0
|
||||
0.5583333 -0.1166667 0.0000000 0
|
||||
0.5500000 -0.1000000 0.0000000 0
|
||||
0.5416667 -0.0833333 0.0000000 0
|
||||
0.5333333 -0.0666667 0.0000000 0
|
||||
0.5250000 -0.0500000 0.0000000 0
|
||||
0.5166667 -0.0333333 0.0000000 0
|
||||
0.5083333 -0.0166667 0.0000000 0
|
||||
0.5000000 0.0000000 0.0000000 0
|
||||
0.4875000 0.0000000 0.0000000 0
|
||||
0.4750000 0.0000000 0.0000000 0
|
||||
0.4625000 0.0000000 0.0000000 0
|
||||
0.4500000 0.0000000 0.0000000 0
|
||||
0.4375000 0.0000000 0.0000000 0
|
||||
0.4250000 0.0000000 0.0000000 0
|
||||
0.4125000 0.0000000 0.0000000 0
|
||||
0.4000000 0.0000000 0.0000000 0
|
||||
0.3875000 0.0000000 0.0000000 0
|
||||
0.3750000 0.0000000 0.0000000 0
|
||||
0.3625000 0.0000000 0.0000000 0
|
||||
0.3500000 0.0000000 0.0000000 0
|
||||
0.3375000 0.0000000 0.0000000 0
|
||||
0.3250000 0.0000000 0.0000000 0
|
||||
0.3125000 0.0000000 0.0000000 0
|
||||
0.3000000 0.0000000 0.0000000 0
|
||||
0.2875000 0.0000000 0.0000000 0
|
||||
0.2750000 0.0000000 0.0000000 0
|
||||
0.2625000 0.0000000 0.0000000 0
|
||||
0.2500000 0.0000000 0.0000000 0
|
||||
0.2375000 0.0000000 0.0000000 0
|
||||
0.2250000 0.0000000 0.0000000 0
|
||||
0.2125000 0.0000000 0.0000000 0
|
||||
0.2000000 0.0000000 0.0000000 0
|
||||
0.1875000 0.0000000 0.0000000 0
|
||||
0.1750000 0.0000000 0.0000000 0
|
||||
0.1625000 0.0000000 0.0000000 0
|
||||
0.1500000 0.0000000 0.0000000 0
|
||||
0.1375000 0.0000000 0.0000000 0
|
||||
0.1250000 0.0000000 0.0000000 0
|
||||
0.1125000 0.0000000 0.0000000 0
|
||||
0.1000000 0.0000000 0.0000000 0
|
||||
0.0875000 0.0000000 0.0000000 0
|
||||
0.0750000 0.0000000 0.0000000 0
|
||||
0.0625000 0.0000000 0.0000000 0
|
||||
0.0500000 0.0000000 0.0000000 0
|
||||
0.0375000 0.0000000 0.0000000 0
|
||||
0.0250000 0.0000000 0.0000000 0
|
||||
0.0125000 0.0000000 0.0000000 0
|
||||
0.0000000 0.0000000 0.0000000 0
|
||||
0.0000000 0.0000000 0.0125000 0
|
||||
0.0000000 0.0000000 0.0250000 0
|
||||
0.0000000 0.0000000 0.0375000 0
|
||||
0.0000000 0.0000000 0.0500000 0
|
||||
0.0000000 0.0000000 0.0625000 0
|
||||
0.0000000 0.0000000 0.0750000 0
|
||||
0.0000000 0.0000000 0.0875000 0
|
||||
0.0000000 0.0000000 0.1000000 0
|
||||
0.0000000 0.0000000 0.1125000 0
|
||||
0.0000000 0.0000000 0.1250000 0
|
||||
0.0000000 0.0000000 0.1375000 0
|
||||
0.0000000 0.0000000 0.1500000 0
|
||||
0.0000000 0.0000000 0.1625000 0
|
||||
0.0000000 0.0000000 0.1750000 0
|
||||
0.0000000 0.0000000 0.1875000 0
|
||||
0.0000000 0.0000000 0.2000000 0
|
||||
0.0000000 0.0000000 0.2125000 0
|
||||
0.0000000 0.0000000 0.2250000 0
|
||||
0.0000000 0.0000000 0.2375000 0
|
||||
0.0000000 0.0000000 0.2500000 0
|
||||
0.0000000 0.0000000 0.2625000 0
|
||||
0.0000000 0.0000000 0.2750000 0
|
||||
0.0000000 0.0000000 0.2875000 0
|
||||
0.0000000 0.0000000 0.3000000 0
|
||||
0.0000000 0.0000000 0.3125000 0
|
||||
0.0000000 0.0000000 0.3250000 0
|
||||
0.0000000 0.0000000 0.3375000 0
|
||||
0.0000000 0.0000000 0.3500000 0
|
||||
0.0000000 0.0000000 0.3625000 0
|
||||
0.0000000 0.0000000 0.3750000 0
|
||||
0.0000000 0.0000000 0.3875000 0
|
||||
0.0000000 0.0000000 0.4000000 0
|
||||
0.0000000 0.0000000 0.4125000 0
|
||||
0.0000000 0.0000000 0.4250000 0
|
||||
0.0000000 0.0000000 0.4375000 0
|
||||
0.0000000 0.0000000 0.4500000 0
|
||||
0.0000000 0.0000000 0.4625000 0
|
||||
0.0000000 0.0000000 0.4750000 0
|
||||
0.0000000 0.0000000 0.4875000 0
|
||||
0.0000000 0.0000000 0.5000000 0
|
||||
0.0166667 -0.0083333 0.5000000 0
|
||||
0.0333333 -0.0166667 0.5000000 0
|
||||
0.0500000 -0.0250000 0.5000000 0
|
||||
0.0666667 -0.0333333 0.5000000 0
|
||||
0.0833333 -0.0416667 0.5000000 0
|
||||
0.1000000 -0.0500000 0.5000000 0
|
||||
0.1166667 -0.0583333 0.5000000 0
|
||||
0.1333333 -0.0666667 0.5000000 0
|
||||
0.1500000 -0.0750000 0.5000000 0
|
||||
0.1666667 -0.0833333 0.5000000 0
|
||||
0.1833333 -0.0916667 0.5000000 0
|
||||
0.2000000 -0.1000000 0.5000000 0
|
||||
0.2166667 -0.1083333 0.5000000 0
|
||||
0.2333333 -0.1166667 0.5000000 0
|
||||
0.2500000 -0.1250000 0.5000000 0
|
||||
0.2666667 -0.1333333 0.5000000 0
|
||||
0.2833333 -0.1416667 0.5000000 0
|
||||
0.3000000 -0.1500000 0.5000000 0
|
||||
0.3166667 -0.1583333 0.5000000 0
|
||||
0.3333333 -0.1666667 0.5000000 0
|
||||
0.3500000 -0.1750000 0.5000000 0
|
||||
0.3666667 -0.1833333 0.5000000 0
|
||||
0.3833333 -0.1916667 0.5000000 0
|
||||
0.4000000 -0.2000000 0.5000000 0
|
||||
0.4166667 -0.2083333 0.5000000 0
|
||||
0.4333333 -0.2166667 0.5000000 0
|
||||
0.4500000 -0.2250000 0.5000000 0
|
||||
0.4666667 -0.2333333 0.5000000 0
|
||||
0.4833333 -0.2416667 0.5000000 0
|
||||
0.5000000 -0.2500000 0.5000000 0
|
||||
0.5166667 -0.2583333 0.5000000 0
|
||||
0.5333333 -0.2666667 0.5000000 0
|
||||
0.5500000 -0.2750000 0.5000000 0
|
||||
0.5666667 -0.2833333 0.5000000 0
|
||||
0.5833333 -0.2916667 0.5000000 0
|
||||
0.6000000 -0.3000000 0.5000000 0
|
||||
0.6166667 -0.3083333 0.5000000 0
|
||||
0.6333333 -0.3166667 0.5000000 0
|
||||
0.6500000 -0.3250000 0.5000000 0
|
||||
0.6666667 -0.3333333 0.5000000 0
|
||||
0.6611111 -0.3222222 0.5000000 0
|
||||
0.6555556 -0.3111111 0.5000000 0
|
||||
0.6500000 -0.3000000 0.5000000 0
|
||||
0.6444444 -0.2888889 0.5000000 0
|
||||
0.6388889 -0.2777778 0.5000000 0
|
||||
0.6333333 -0.2666667 0.5000000 0
|
||||
0.6277778 -0.2555556 0.5000000 0
|
||||
0.6222222 -0.2444444 0.5000000 0
|
||||
0.6166667 -0.2333333 0.5000000 0
|
||||
0.6111111 -0.2222222 0.5000000 0
|
||||
0.6055556 -0.2111111 0.5000000 0
|
||||
0.6000000 -0.2000000 0.5000000 0
|
||||
0.5944444 -0.1888889 0.5000000 0
|
||||
0.5888889 -0.1777778 0.5000000 0
|
||||
0.5833333 -0.1666667 0.5000000 0
|
||||
0.5777778 -0.1555556 0.5000000 0
|
||||
0.5722222 -0.1444444 0.5000000 0
|
||||
0.5666667 -0.1333333 0.5000000 0
|
||||
0.5611111 -0.1222222 0.5000000 0
|
||||
0.5555556 -0.1111111 0.5000000 0
|
||||
0.5500000 -0.1000000 0.5000000 0
|
||||
0.5444444 -0.0888889 0.5000000 0
|
||||
0.5388889 -0.0777778 0.5000000 0
|
||||
0.5333333 -0.0666667 0.5000000 0
|
||||
0.5277778 -0.0555556 0.5000000 0
|
||||
0.5222222 -0.0444444 0.5000000 0
|
||||
0.5166667 -0.0333333 0.5000000 0
|
||||
0.5111111 -0.0222222 0.5000000 0
|
||||
0.5055556 -0.0111111 0.5000000 0
|
||||
0.5000000 0.0000000 0.5000000 0
|
||||
0.4750000 0.0000000 0.5000000 0
|
||||
0.4500000 0.0000000 0.5000000 0
|
||||
0.4250000 0.0000000 0.5000000 0
|
||||
0.4000000 0.0000000 0.5000000 0
|
||||
0.3750000 0.0000000 0.5000000 0
|
||||
0.3500000 0.0000000 0.5000000 0
|
||||
0.3250000 0.0000000 0.5000000 0
|
||||
0.3000000 0.0000000 0.5000000 0
|
||||
0.2750000 0.0000000 0.5000000 0
|
||||
0.2500000 0.0000000 0.5000000 0
|
||||
0.2250000 0.0000000 0.5000000 0
|
||||
0.2000000 0.0000000 0.5000000 0
|
||||
0.1750000 0.0000000 0.5000000 0
|
||||
0.1500000 0.0000000 0.5000000 0
|
||||
0.1250000 0.0000000 0.5000000 0
|
||||
0.1000000 0.0000000 0.5000000 0
|
||||
0.0750000 0.0000000 0.5000000 0
|
||||
0.0500000 0.0000000 0.5000000 0
|
||||
0.0250000 0.0000000 0.5000000 0
|
||||
0.0000000 0.0000000 0.5000000 0
|
||||
|
|
@ -0,0 +1,249 @@
|
|||
&control
|
||||
calculation='nscf'
|
||||
prefix='gan'
|
||||
restart_mode='from_scratch'
|
||||
pseudo_dir='../pp'
|
||||
outdir='./'
|
||||
tprnfor=.true.
|
||||
tstress=.true.
|
||||
verbosity='high'
|
||||
/
|
||||
&system
|
||||
ibrav = 4
|
||||
celldm(1)=5.95484286816
|
||||
celldm(3)=1.63011343669
|
||||
nat = 4
|
||||
ntyp = 2
|
||||
ecutwfc = 160
|
||||
/
|
||||
&electrons
|
||||
diagonalization='david'
|
||||
mixing_beta=0.7
|
||||
conv_thr=1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ga 69.723 Ga_ONCV_LDA-1.0.upf
|
||||
N 14.007 N_ONCV_LDA-1.0.upf
|
||||
ATOMIC_POSITIONS crystal
|
||||
Ga 0.666666666667 0.333333333333 0.0
|
||||
N 0.666666666667 0.333333333333 0.376429222
|
||||
Ga 0.333333333333 0.666666666667 0.5
|
||||
N 0.333333333333 0.666666666667 0.876429222
|
||||
K_POINTS crystal
|
||||
216
|
||||
0.0 0.0 0.0 0.00462962962963
|
||||
0.0 0.0 0.166666666667 0.00462962962963
|
||||
0.0 0.0 0.333333333333 0.00462962962963
|
||||
0.0 0.0 0.5 0.00462962962963
|
||||
0.0 0.0 0.666666666667 0.00462962962963
|
||||
0.0 0.0 0.833333333333 0.00462962962963
|
||||
0.0 0.166666666667 0.0 0.00462962962963
|
||||
0.0 0.166666666667 0.166666666667 0.00462962962963
|
||||
0.0 0.166666666667 0.333333333333 0.00462962962963
|
||||
0.0 0.166666666667 0.5 0.00462962962963
|
||||
0.0 0.166666666667 0.666666666667 0.00462962962963
|
||||
0.0 0.166666666667 0.833333333333 0.00462962962963
|
||||
0.0 0.333333333333 0.0 0.00462962962963
|
||||
0.0 0.333333333333 0.166666666667 0.00462962962963
|
||||
0.0 0.333333333333 0.333333333333 0.00462962962963
|
||||
0.0 0.333333333333 0.5 0.00462962962963
|
||||
0.0 0.333333333333 0.666666666667 0.00462962962963
|
||||
0.0 0.333333333333 0.833333333333 0.00462962962963
|
||||
0.0 0.5 0.0 0.00462962962963
|
||||
0.0 0.5 0.166666666667 0.00462962962963
|
||||
0.0 0.5 0.333333333333 0.00462962962963
|
||||
0.0 0.5 0.5 0.00462962962963
|
||||
0.0 0.5 0.666666666667 0.00462962962963
|
||||
0.0 0.5 0.833333333333 0.00462962962963
|
||||
0.0 0.666666666667 0.0 0.00462962962963
|
||||
0.0 0.666666666667 0.166666666667 0.00462962962963
|
||||
0.0 0.666666666667 0.333333333333 0.00462962962963
|
||||
0.0 0.666666666667 0.5 0.00462962962963
|
||||
0.0 0.666666666667 0.666666666667 0.00462962962963
|
||||
0.0 0.666666666667 0.833333333333 0.00462962962963
|
||||
0.0 0.833333333333 0.0 0.00462962962963
|
||||
0.0 0.833333333333 0.166666666667 0.00462962962963
|
||||
0.0 0.833333333333 0.333333333333 0.00462962962963
|
||||
0.0 0.833333333333 0.5 0.00462962962963
|
||||
0.0 0.833333333333 0.666666666667 0.00462962962963
|
||||
0.0 0.833333333333 0.833333333333 0.00462962962963
|
||||
0.166666666667 0.0 0.0 0.00462962962963
|
||||
0.166666666667 0.0 0.166666666667 0.00462962962963
|
||||
0.166666666667 0.0 0.333333333333 0.00462962962963
|
||||
0.166666666667 0.0 0.5 0.00462962962963
|
||||
0.166666666667 0.0 0.666666666667 0.00462962962963
|
||||
0.166666666667 0.0 0.833333333333 0.00462962962963
|
||||
0.166666666667 0.166666666667 0.0 0.00462962962963
|
||||
0.166666666667 0.166666666667 0.166666666667 0.00462962962963
|
||||
0.166666666667 0.166666666667 0.333333333333 0.00462962962963
|
||||
0.166666666667 0.166666666667 0.5 0.00462962962963
|
||||
0.166666666667 0.166666666667 0.666666666667 0.00462962962963
|
||||
0.166666666667 0.166666666667 0.833333333333 0.00462962962963
|
||||
0.166666666667 0.333333333333 0.0 0.00462962962963
|
||||
0.166666666667 0.333333333333 0.166666666667 0.00462962962963
|
||||
0.166666666667 0.333333333333 0.333333333333 0.00462962962963
|
||||
0.166666666667 0.333333333333 0.5 0.00462962962963
|
||||
0.166666666667 0.333333333333 0.666666666667 0.00462962962963
|
||||
0.166666666667 0.333333333333 0.833333333333 0.00462962962963
|
||||
0.166666666667 0.5 0.0 0.00462962962963
|
||||
0.166666666667 0.5 0.166666666667 0.00462962962963
|
||||
0.166666666667 0.5 0.333333333333 0.00462962962963
|
||||
0.166666666667 0.5 0.5 0.00462962962963
|
||||
0.166666666667 0.5 0.666666666667 0.00462962962963
|
||||
0.166666666667 0.5 0.833333333333 0.00462962962963
|
||||
0.166666666667 0.666666666667 0.0 0.00462962962963
|
||||
0.166666666667 0.666666666667 0.166666666667 0.00462962962963
|
||||
0.166666666667 0.666666666667 0.333333333333 0.00462962962963
|
||||
0.166666666667 0.666666666667 0.5 0.00462962962963
|
||||
0.166666666667 0.666666666667 0.666666666667 0.00462962962963
|
||||
0.166666666667 0.666666666667 0.833333333333 0.00462962962963
|
||||
0.166666666667 0.833333333333 0.0 0.00462962962963
|
||||
0.166666666667 0.833333333333 0.166666666667 0.00462962962963
|
||||
0.166666666667 0.833333333333 0.333333333333 0.00462962962963
|
||||
0.166666666667 0.833333333333 0.5 0.00462962962963
|
||||
0.166666666667 0.833333333333 0.666666666667 0.00462962962963
|
||||
0.166666666667 0.833333333333 0.833333333333 0.00462962962963
|
||||
0.333333333333 0.0 0.0 0.00462962962963
|
||||
0.333333333333 0.0 0.166666666667 0.00462962962963
|
||||
0.333333333333 0.0 0.333333333333 0.00462962962963
|
||||
0.333333333333 0.0 0.5 0.00462962962963
|
||||
0.333333333333 0.0 0.666666666667 0.00462962962963
|
||||
0.333333333333 0.0 0.833333333333 0.00462962962963
|
||||
0.333333333333 0.166666666667 0.0 0.00462962962963
|
||||
0.333333333333 0.166666666667 0.166666666667 0.00462962962963
|
||||
0.333333333333 0.166666666667 0.333333333333 0.00462962962963
|
||||
0.333333333333 0.166666666667 0.5 0.00462962962963
|
||||
0.333333333333 0.166666666667 0.666666666667 0.00462962962963
|
||||
0.333333333333 0.166666666667 0.833333333333 0.00462962962963
|
||||
0.333333333333 0.333333333333 0.0 0.00462962962963
|
||||
0.333333333333 0.333333333333 0.166666666667 0.00462962962963
|
||||
0.333333333333 0.333333333333 0.333333333333 0.00462962962963
|
||||
0.333333333333 0.333333333333 0.5 0.00462962962963
|
||||
0.333333333333 0.333333333333 0.666666666667 0.00462962962963
|
||||
0.333333333333 0.333333333333 0.833333333333 0.00462962962963
|
||||
0.333333333333 0.5 0.0 0.00462962962963
|
||||
0.333333333333 0.5 0.166666666667 0.00462962962963
|
||||
0.333333333333 0.5 0.333333333333 0.00462962962963
|
||||
0.333333333333 0.5 0.5 0.00462962962963
|
||||
0.333333333333 0.5 0.666666666667 0.00462962962963
|
||||
0.333333333333 0.5 0.833333333333 0.00462962962963
|
||||
0.333333333333 0.666666666667 0.0 0.00462962962963
|
||||
0.333333333333 0.666666666667 0.166666666667 0.00462962962963
|
||||
0.333333333333 0.666666666667 0.333333333333 0.00462962962963
|
||||
0.333333333333 0.666666666667 0.5 0.00462962962963
|
||||
0.333333333333 0.666666666667 0.666666666667 0.00462962962963
|
||||
0.333333333333 0.666666666667 0.833333333333 0.00462962962963
|
||||
0.333333333333 0.833333333333 0.0 0.00462962962963
|
||||
0.333333333333 0.833333333333 0.166666666667 0.00462962962963
|
||||
0.333333333333 0.833333333333 0.333333333333 0.00462962962963
|
||||
0.333333333333 0.833333333333 0.5 0.00462962962963
|
||||
0.333333333333 0.833333333333 0.666666666667 0.00462962962963
|
||||
0.333333333333 0.833333333333 0.833333333333 0.00462962962963
|
||||
0.5 0.0 0.0 0.00462962962963
|
||||
0.5 0.0 0.166666666667 0.00462962962963
|
||||
0.5 0.0 0.333333333333 0.00462962962963
|
||||
0.5 0.0 0.5 0.00462962962963
|
||||
0.5 0.0 0.666666666667 0.00462962962963
|
||||
0.5 0.0 0.833333333333 0.00462962962963
|
||||
0.5 0.166666666667 0.0 0.00462962962963
|
||||
0.5 0.166666666667 0.166666666667 0.00462962962963
|
||||
0.5 0.166666666667 0.333333333333 0.00462962962963
|
||||
0.5 0.166666666667 0.5 0.00462962962963
|
||||
0.5 0.166666666667 0.666666666667 0.00462962962963
|
||||
0.5 0.166666666667 0.833333333333 0.00462962962963
|
||||
0.5 0.333333333333 0.0 0.00462962962963
|
||||
0.5 0.333333333333 0.166666666667 0.00462962962963
|
||||
0.5 0.333333333333 0.333333333333 0.00462962962963
|
||||
0.5 0.333333333333 0.5 0.00462962962963
|
||||
0.5 0.333333333333 0.666666666667 0.00462962962963
|
||||
0.5 0.333333333333 0.833333333333 0.00462962962963
|
||||
0.5 0.5 0.0 0.00462962962963
|
||||
0.5 0.5 0.166666666667 0.00462962962963
|
||||
0.5 0.5 0.333333333333 0.00462962962963
|
||||
0.5 0.5 0.5 0.00462962962963
|
||||
0.5 0.5 0.666666666667 0.00462962962963
|
||||
0.5 0.5 0.833333333333 0.00462962962963
|
||||
0.5 0.666666666667 0.0 0.00462962962963
|
||||
0.5 0.666666666667 0.166666666667 0.00462962962963
|
||||
0.5 0.666666666667 0.333333333333 0.00462962962963
|
||||
0.5 0.666666666667 0.5 0.00462962962963
|
||||
0.5 0.666666666667 0.666666666667 0.00462962962963
|
||||
0.5 0.666666666667 0.833333333333 0.00462962962963
|
||||
0.5 0.833333333333 0.0 0.00462962962963
|
||||
0.5 0.833333333333 0.166666666667 0.00462962962963
|
||||
0.5 0.833333333333 0.333333333333 0.00462962962963
|
||||
0.5 0.833333333333 0.5 0.00462962962963
|
||||
0.5 0.833333333333 0.666666666667 0.00462962962963
|
||||
0.5 0.833333333333 0.833333333333 0.00462962962963
|
||||
0.666666666667 0.0 0.0 0.00462962962963
|
||||
0.666666666667 0.0 0.166666666667 0.00462962962963
|
||||
0.666666666667 0.0 0.333333333333 0.00462962962963
|
||||
0.666666666667 0.0 0.5 0.00462962962963
|
||||
0.666666666667 0.0 0.666666666667 0.00462962962963
|
||||
0.666666666667 0.0 0.833333333333 0.00462962962963
|
||||
0.666666666667 0.166666666667 0.0 0.00462962962963
|
||||
0.666666666667 0.166666666667 0.166666666667 0.00462962962963
|
||||
0.666666666667 0.166666666667 0.333333333333 0.00462962962963
|
||||
0.666666666667 0.166666666667 0.5 0.00462962962963
|
||||
0.666666666667 0.166666666667 0.666666666667 0.00462962962963
|
||||
0.666666666667 0.166666666667 0.833333333333 0.00462962962963
|
||||
0.666666666667 0.333333333333 0.0 0.00462962962963
|
||||
0.666666666667 0.333333333333 0.166666666667 0.00462962962963
|
||||
0.666666666667 0.333333333333 0.333333333333 0.00462962962963
|
||||
0.666666666667 0.333333333333 0.5 0.00462962962963
|
||||
0.666666666667 0.333333333333 0.666666666667 0.00462962962963
|
||||
0.666666666667 0.333333333333 0.833333333333 0.00462962962963
|
||||
0.666666666667 0.5 0.0 0.00462962962963
|
||||
0.666666666667 0.5 0.166666666667 0.00462962962963
|
||||
0.666666666667 0.5 0.333333333333 0.00462962962963
|
||||
0.666666666667 0.5 0.5 0.00462962962963
|
||||
0.666666666667 0.5 0.666666666667 0.00462962962963
|
||||
0.666666666667 0.5 0.833333333333 0.00462962962963
|
||||
0.666666666667 0.666666666667 0.0 0.00462962962963
|
||||
0.666666666667 0.666666666667 0.166666666667 0.00462962962963
|
||||
0.666666666667 0.666666666667 0.333333333333 0.00462962962963
|
||||
0.666666666667 0.666666666667 0.5 0.00462962962963
|
||||
0.666666666667 0.666666666667 0.666666666667 0.00462962962963
|
||||
0.666666666667 0.666666666667 0.833333333333 0.00462962962963
|
||||
0.666666666667 0.833333333333 0.0 0.00462962962963
|
||||
0.666666666667 0.833333333333 0.166666666667 0.00462962962963
|
||||
0.666666666667 0.833333333333 0.333333333333 0.00462962962963
|
||||
0.666666666667 0.833333333333 0.5 0.00462962962963
|
||||
0.666666666667 0.833333333333 0.666666666667 0.00462962962963
|
||||
0.666666666667 0.833333333333 0.833333333333 0.00462962962963
|
||||
0.833333333333 0.0 0.0 0.00462962962963
|
||||
0.833333333333 0.0 0.166666666667 0.00462962962963
|
||||
0.833333333333 0.0 0.333333333333 0.00462962962963
|
||||
0.833333333333 0.0 0.5 0.00462962962963
|
||||
0.833333333333 0.0 0.666666666667 0.00462962962963
|
||||
0.833333333333 0.0 0.833333333333 0.00462962962963
|
||||
0.833333333333 0.166666666667 0.0 0.00462962962963
|
||||
0.833333333333 0.166666666667 0.166666666667 0.00462962962963
|
||||
0.833333333333 0.166666666667 0.333333333333 0.00462962962963
|
||||
0.833333333333 0.166666666667 0.5 0.00462962962963
|
||||
0.833333333333 0.166666666667 0.666666666667 0.00462962962963
|
||||
0.833333333333 0.166666666667 0.833333333333 0.00462962962963
|
||||
0.833333333333 0.333333333333 0.0 0.00462962962963
|
||||
0.833333333333 0.333333333333 0.166666666667 0.00462962962963
|
||||
0.833333333333 0.333333333333 0.333333333333 0.00462962962963
|
||||
0.833333333333 0.333333333333 0.5 0.00462962962963
|
||||
0.833333333333 0.333333333333 0.666666666667 0.00462962962963
|
||||
0.833333333333 0.333333333333 0.833333333333 0.00462962962963
|
||||
0.833333333333 0.5 0.0 0.00462962962963
|
||||
0.833333333333 0.5 0.166666666667 0.00462962962963
|
||||
0.833333333333 0.5 0.333333333333 0.00462962962963
|
||||
0.833333333333 0.5 0.5 0.00462962962963
|
||||
0.833333333333 0.5 0.666666666667 0.00462962962963
|
||||
0.833333333333 0.5 0.833333333333 0.00462962962963
|
||||
0.833333333333 0.666666666667 0.0 0.00462962962963
|
||||
0.833333333333 0.666666666667 0.166666666667 0.00462962962963
|
||||
0.833333333333 0.666666666667 0.333333333333 0.00462962962963
|
||||
0.833333333333 0.666666666667 0.5 0.00462962962963
|
||||
0.833333333333 0.666666666667 0.666666666667 0.00462962962963
|
||||
0.833333333333 0.666666666667 0.833333333333 0.00462962962963
|
||||
0.833333333333 0.833333333333 0.0 0.00462962962963
|
||||
0.833333333333 0.833333333333 0.166666666667 0.00462962962963
|
||||
0.833333333333 0.833333333333 0.333333333333 0.00462962962963
|
||||
0.833333333333 0.833333333333 0.5 0.00462962962963
|
||||
0.833333333333 0.833333333333 0.666666666667 0.00462962962963
|
||||
0.833333333333 0.833333333333 0.833333333333 0.00462962962963
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
prefix='gan'
|
||||
restart_mode='from_scratch'
|
||||
pseudo_dir='../pp'
|
||||
outdir='./'
|
||||
tprnfor=.true.
|
||||
tstress=.true.
|
||||
wf_collect=.true.
|
||||
/
|
||||
&system
|
||||
ibrav = 4
|
||||
celldm(1)=5.95484286816
|
||||
celldm(3)=1.63011343669
|
||||
nat = 4
|
||||
ntyp = 2
|
||||
ecutwfc = 160
|
||||
/
|
||||
&electrons
|
||||
diagonalization='david'
|
||||
mixing_beta=0.7
|
||||
conv_thr=1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ga 69.723 Ga_ONCV_LDA-1.0.upf
|
||||
N 14.007 N_ONCV_LDA-1.0.upf
|
||||
ATOMIC_POSITIONS crystal
|
||||
Ga 0.666666666667 0.333333333333 0.0
|
||||
N 0.666666666667 0.333333333333 0.376429222
|
||||
Ga 0.333333333333 0.666666666667 0.5
|
||||
N 0.333333333333 0.666666666667 0.876429222
|
||||
K_POINTS automatic
|
||||
6 6 6 0 0 0
|
||||
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
---
|
||||
&inputph
|
||||
recover=.true.
|
||||
tr2_ph=1.0d-14,
|
||||
prefix='gan',
|
||||
amass(1)=69.723,
|
||||
amass(2)=14.007,
|
||||
outdir='./',
|
||||
fildyn='gan.dyn',
|
||||
fildvscf='dvscf'
|
||||
ldisp=.true.,
|
||||
epsil=.true.,
|
||||
nq1=6, nq2=6, nq3=6
|
||||
/
|
||||
|
|
@ -0,0 +1,31 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
|
||||
import numpy as np
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
for iqpt in np.arange(1,nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
|
@ -0,0 +1,33 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
prefix='gan'
|
||||
restart_mode='from_scratch'
|
||||
pseudo_dir='../pp'
|
||||
outdir='./'
|
||||
tprnfor=.true.
|
||||
tstress=.true.
|
||||
/
|
||||
&system
|
||||
ibrav = 4
|
||||
celldm(1)=5.95484286816
|
||||
celldm(3)=1.63011343669
|
||||
nat = 4
|
||||
ntyp = 2
|
||||
ecutwfc = 160
|
||||
/
|
||||
&electrons
|
||||
diagonalization='david'
|
||||
mixing_beta=0.7
|
||||
conv_thr=1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ga 69.723 Ga_ONCV_LDA-1.0.upf
|
||||
N 14.007 N_ONCV_LDA-1.0.upf
|
||||
ATOMIC_POSITIONS crystal
|
||||
Ga 0.666666666667 0.333333333333 0.0
|
||||
N 0.666666666667 0.333333333333 0.376429222
|
||||
Ga 0.333333333333 0.666666666667 0.5
|
||||
N 0.333333333333 0.666666666667 0.876429222
|
||||
K_POINTS automatic
|
||||
6 6 4 0 0 0
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,182 @@
|
|||
Example
|
||||
|
||||
Running EPW to calculate anisotropic superconducting gap on hexagonal MgB2
|
||||
|
||||
The MgB2 example is located inside the EPW/examples/ directory. Within this directory is a shell script (run_example) and three directories. pp/ contains the MgB2 pseudopotential, phonon/ contains the input files to calculate the phonons for MgB2; epw/ contains the inputs to run epw.x on MgB2.
|
||||
|
||||
Once epw.x has been compiled, we are ready to run the example.
|
||||
|
||||
The first step is to calculate the phonons in the irreducible wedge. For this example, we use a 6x6x6 coarse phonon grid. This grid requires 28 phonons, which are listed in phonon/qlist.dat.
|
||||
|
||||
From within EPW/examples/mgb2/ epw.x can be run to completion by executing:
|
||||
|
||||
./run_example
|
||||
|
||||
and choosing "3" to first run the phonons, then execute EPW.
|
||||
|
||||
Calculating the phonons
|
||||
|
||||
./run_example
|
||||
|
||||
Choose option "1".
|
||||
|
||||
The example script first calculates the phonon dvscf and dyn files for each of the 28 wavevectors. This is done by first doing a self-consistent pw.x run, followed by a non-selfconsistent calculation with the 'phonon' specifier. Finally, ph.x is executed at the given wavevector. These data are saved in the mgb2/phonons/save/ directory for use in EPW. The resulting files, mgb2.dyn_q?? and mgb2.dvscf_q?? are labeled from 01 to 28 for each of the wavevectors.
|
||||
|
||||
Once this calculation is completed we are ready to proceed with the execution of epw.x.
|
||||
|
||||
Running EPW
|
||||
|
||||
./run_example
|
||||
|
||||
Choose option "2".
|
||||
|
||||
In order to execute, EPW needs the Kohn-Sham eigenfunctions on a uniform grid. Here we use a 24x24x24 coarse grid. A self-consistent calculation is first run, and then a non-selfconsistent calculation generates the eigenfunctions and eigenvalues on the coarse grid. The script will now execute epw.x as in
|
||||
|
||||
epw.x < epw.in > epw.out
|
||||
|
||||
The epw.out file is saved to the mgb2/epw/out/ directory. The rest of the output files are written to the mgb2/epw/inp/ directory.
|
||||
The format of the output files is described below (XX represents the temperature for which the anisotropic Eliashberg equations are solved).
|
||||
Full description of these files can be found in the EPW souce code (eliashberg_aniso_iaxis.f90 and eliashberg_setup.f90 files).
|
||||
|
||||
mgb2.imag_aniso_XX contains 5 columns: frequency on the imaginary-axis w (eV), eigenvalue E_nk with respect to the Fermi level (eV), Z_nk (eV), Delta_nk (eV), Z_nk in the normal state (eV).
|
||||
(see Fig. 6a in Phys. Rev. B 87, 024505 (2013) as a reference).
|
||||
|
||||
mgb2.imag_aniso_gap0_XX contains the distribution of the anisotropic superconducting gap (in eV) on the Fermi surface for the imaginary-axis calculation
|
||||
(see Fig. 7a in Phys. Rev. B 87, 024505 (2013) as a reference).
|
||||
|
||||
mgb2.pade_aniso_gap0_XX same as mgb2.imag_aniso_gap0_XX only for the real-axis calculation using Pade approximants
|
||||
|
||||
mgb2.pade_aniso_XX same as mgb2.imag_aniso_XX only for the real-axis calculation using Pade approximants (this file is written if iverbosity=2 in the input file).
|
||||
|
||||
mgb2.qdos_XX contains the quasiparticle density of states N_S(w)/N_F as a function of frequency w (eV).
|
||||
|
||||
mgb2.lambda_aniso contains 4 columns: eigenvalue E_nk with respect to the Fermi level (eV), lambda_nk, k (k-point index), n (band index)
|
||||
|
||||
mgb2.lambda_k_pairs contains the normalized (column 2) and unnormalized (column 3) distribution of the electron-phonon coupling strength lambda_nk on the Fermi surface.
|
||||
|
||||
mgb2.lambda_pairs contains contains the normalized (column 2) and unnormalized (column 3) distribution of the electron-phonon coupling strength lambda_nk,n'k' on the Fermi surface. Column 4 is the total isotropic electron-phonon coupling strength lambda.
|
||||
|
||||
|
||||
The included epw.in input file is as follows:
|
||||
|
||||
--
|
||||
&inputepw
|
||||
prefix = 'mgb2',
|
||||
amass(1) = 24.305,
|
||||
amass(2) = 10.811
|
||||
outdir = './'
|
||||
|
||||
ep_coupling = .true.
|
||||
elph = .true.
|
||||
kmaps = .false.
|
||||
epbwrite = .true.
|
||||
epbread = .false.
|
||||
|
||||
epwwrite = .true.
|
||||
epwread = .false.
|
||||
|
||||
etf_mem = .true.
|
||||
|
||||
nbndsub = 5
|
||||
nbndskip = 0
|
||||
|
||||
wannierize = .true.
|
||||
num_iter = 500
|
||||
dis_froz_max= 8.8
|
||||
proj(1) = 'B:pz'
|
||||
proj(2) = 'f=0.5,1.0,0.5:s'
|
||||
proj(3) = 'f=0.0,0.5,0.5:s'
|
||||
proj(4) = 'f=0.5,0.5,0.5:s'
|
||||
|
||||
iverbosity = 0
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
eps_acustic = 2.0
|
||||
ephwrite = .true.
|
||||
fly = .true.
|
||||
|
||||
fsthick = 0.4 ! eV
|
||||
eptemp = 300 ! K
|
||||
degaussw = 0.10 ! eV
|
||||
nsmear = 1
|
||||
delta_smear = 0.04 ! eV
|
||||
|
||||
degaussq = 0.5 ! meV
|
||||
nqstep = 500
|
||||
|
||||
eliashberg = .true.
|
||||
|
||||
laniso = .true.
|
||||
limag = .true.
|
||||
lpade = .true.
|
||||
|
||||
conv_thr_iaxis = 1.0d-4
|
||||
|
||||
wscut = 0.525 ! eV
|
||||
wccut = 0.525 ! eV
|
||||
|
||||
nstemp = 2
|
||||
tempsmin = 15.00
|
||||
tempsmax = 20.00
|
||||
|
||||
nsiter = 500
|
||||
|
||||
nuc = 0.16
|
||||
|
||||
dvscf_dir = '../../phonons/save'
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
|
||||
mp_mesh_k = .true.
|
||||
nkf1 = 20
|
||||
nkf2 = 20
|
||||
nkf3 = 20
|
||||
|
||||
nqf1 = 20
|
||||
nqf2 = 20
|
||||
nqf3 = 20
|
||||
/
|
||||
28 cartesian
|
||||
0.000000000 0.000000000 0.000000000 0.004629630
|
||||
0.000000000 0.000000000 0.145933920 0.009259259
|
||||
0.000000000 0.000000000 0.291867841 0.009259259
|
||||
0.000000000 0.000000000 0.437801761 0.004629630
|
||||
0.000000000 0.192450090 0.000000000 0.027777778
|
||||
0.000000000 0.192450090 0.145933920 0.055555556
|
||||
0.000000000 0.192450090 0.291867841 0.055555556
|
||||
0.000000000 0.192450090 0.437801761 0.027777778
|
||||
0.000000000 0.384900179 0.000000000 0.027777778
|
||||
0.000000000 0.384900179 0.145933920 0.055555556
|
||||
0.000000000 0.384900179 0.291867841 0.055555556
|
||||
0.000000000 0.384900179 0.437801761 0.027777778
|
||||
0.000000000 0.577350269 0.000000000 0.013888889
|
||||
0.000000000 0.577350269 0.145933920 0.027777778
|
||||
0.000000000 0.577350269 0.291867841 0.027777778
|
||||
0.000000000 0.577350269 0.437801761 0.013888889
|
||||
0.166666667 0.288675135 0.000000000 0.027777778
|
||||
0.166666667 0.288675135 0.145933920 0.055555556
|
||||
0.166666667 0.288675135 0.291867841 0.055555556
|
||||
0.166666667 0.288675135 0.437801761 0.027777778
|
||||
0.166666667 0.481125224 0.000000000 0.055555556
|
||||
0.166666667 0.481125224 0.145933920 0.111111111
|
||||
0.166666667 0.481125224 0.291867841 0.111111111
|
||||
0.166666667 0.481125224 0.437801761 0.055555556
|
||||
0.333333333 0.577350269 0.000000000 0.009259259
|
||||
0.333333333 0.577350269 0.145933920 0.018518519
|
||||
0.333333333 0.577350269 0.291867841 0.018518519
|
||||
0.333333333 0.577350269 0.437801761 0.009259259
|
||||
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
|
||||
The grid of k-points in the nscf calculation immediately preceeding
|
||||
the epw.x run must be uniform, centered at Gamma, and all the points
|
||||
must belong to the interval [0,1) in reciprocal space (this is a
|
||||
requirement of the wannier90 program).
|
||||
|
||||
The generation of this mesh can be done using any method. For instance
|
||||
we can use bin/kpoints.x with a cubic lattice (ibrav = 1), unshifted grid
|
||||
[nshift = (/0,0,0/)] and no symmetry reduction (Print all points = y).
|
||||
Or we can use the following simple tcsh script:
|
||||
|
||||
> more kgen.tcsh
|
||||
cat > script.m << EOF
|
||||
nk1 = 6;
|
||||
nk2 = 6;
|
||||
nk3 = 6;
|
||||
fid = fopen('klist.dat','w');
|
||||
for i1=0:nk1-1;
|
||||
for i2=0:nk2-1;
|
||||
for i3=0:nk3-1;
|
||||
kvec = [i1/nk1 i2/nk2 i3/nk3 1/(nk1*nk2*nk3)];
|
||||
fprintf(fid,'%12.6f %12.6f %12.6f %12.6f\n',kvec');
|
||||
end;
|
||||
end;
|
||||
end;
|
||||
fclose(fid);
|
||||
EOF
|
||||
octave < script.m
|
||||
rm script.m
|
||||
|
||||
|
|
@ -0,0 +1,121 @@
|
|||
1;2305;0c--
|
||||
&inputepw
|
||||
prefix = 'mgb2',
|
||||
amass(1) = 24.305,
|
||||
amass(2) = 10.811
|
||||
outdir = './'
|
||||
|
||||
ep_coupling = .true.
|
||||
elph = .true.
|
||||
kmaps = .false.
|
||||
epbwrite = .true.
|
||||
epbread = .false.
|
||||
|
||||
epwwrite = .true.
|
||||
epwread = .false.
|
||||
|
||||
etf_mem = .true.
|
||||
|
||||
nbndsub = 5
|
||||
nbndskip = 0
|
||||
|
||||
wannierize = .true.
|
||||
num_iter = 500
|
||||
dis_froz_max= 8.8
|
||||
proj(1) = 'B:pz'
|
||||
proj(2) = 'f=0.5,1.0,0.5:s'
|
||||
proj(3) = 'f=0.0,0.5,0.5:s'
|
||||
proj(4) = 'f=0.5,0.5,0.5:s'
|
||||
|
||||
iverbosity = 0
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
eps_acustic = 2.0
|
||||
ephwrite = .true.
|
||||
fly = .true.
|
||||
|
||||
fsthick = 0.4 ! eV
|
||||
eptemp = 300 ! K
|
||||
degaussw = 0.10 ! eV
|
||||
nsmear = 1
|
||||
delta_smear = 0.04 ! eV
|
||||
|
||||
degaussq = 0.5 ! meV
|
||||
nqstep = 500
|
||||
|
||||
eliashberg = .true.
|
||||
|
||||
laniso = .true.
|
||||
limag = .true.
|
||||
lpade = .true.
|
||||
|
||||
conv_thr_iaxis = 1.0d-4
|
||||
|
||||
wscut = 0.525 ! eV
|
||||
wccut = 0.525 ! eV
|
||||
|
||||
nstemp = 2
|
||||
tempsmin = 15.00
|
||||
tempsmax = 20.00
|
||||
|
||||
nsiter = 500
|
||||
|
||||
muc = 0.16
|
||||
|
||||
dvscf_dir = '../../phonons/save'
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
|
||||
mp_mesh_k = .true.
|
||||
nkf1 = 20
|
||||
nkf2 = 20
|
||||
nkf3 = 20
|
||||
|
||||
nqf1 = 20
|
||||
nqf2 = 20
|
||||
nqf3 = 20
|
||||
/
|
||||
28 cartesian
|
||||
0.000000000 0.000000000 0.000000000 0.004629630
|
||||
0.000000000 0.000000000 0.145933920 0.009259259
|
||||
0.000000000 0.000000000 0.291867841 0.009259259
|
||||
0.000000000 0.000000000 0.437801761 0.004629630
|
||||
0.000000000 0.192450090 0.000000000 0.027777778
|
||||
0.000000000 0.192450090 0.145933920 0.055555556
|
||||
0.000000000 0.192450090 0.291867841 0.055555556
|
||||
0.000000000 0.192450090 0.437801761 0.027777778
|
||||
0.000000000 0.384900179 0.000000000 0.027777778
|
||||
0.000000000 0.384900179 0.145933920 0.055555556
|
||||
0.000000000 0.384900179 0.291867841 0.055555556
|
||||
0.000000000 0.384900179 0.437801761 0.027777778
|
||||
0.000000000 0.577350269 0.000000000 0.013888889
|
||||
0.000000000 0.577350269 0.145933920 0.027777778
|
||||
0.000000000 0.577350269 0.291867841 0.027777778
|
||||
0.000000000 0.577350269 0.437801761 0.013888889
|
||||
0.166666667 0.288675135 0.000000000 0.027777778
|
||||
0.166666667 0.288675135 0.145933920 0.055555556
|
||||
0.166666667 0.288675135 0.291867841 0.055555556
|
||||
0.166666667 0.288675135 0.437801761 0.027777778
|
||||
0.166666667 0.481125224 0.000000000 0.055555556
|
||||
0.166666667 0.481125224 0.145933920 0.111111111
|
||||
0.166666667 0.481125224 0.291867841 0.111111111
|
||||
0.166666667 0.481125224 0.437801761 0.055555556
|
||||
0.333333333 0.577350269 0.000000000 0.009259259
|
||||
0.333333333 0.577350269 0.145933920 0.018518519
|
||||
0.333333333 0.577350269 0.291867841 0.018518519
|
||||
0.333333333 0.577350269 0.437801761 0.009259259
|
||||
|
||||
|
|
@ -0,0 +1,254 @@
|
|||
&control
|
||||
calculation='nscf',
|
||||
prefix='mgb2',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
etot_conv_thr = 1.0d-5
|
||||
forc_conv_thr = 1.0d-4
|
||||
/
|
||||
&system
|
||||
ibrav = 4,
|
||||
celldm(1) = 5.8260252227888,
|
||||
celldm(3) = 1.1420694129095,
|
||||
nat= 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 60.0
|
||||
smearing = 'mp'
|
||||
occupations = 'smearing'
|
||||
degauss = 0.02
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-9
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Mg 24.305 Mg.pz-n-vbc.UPF
|
||||
B 10.811 B.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Mg 0.000000000 0.000000000 0.000000000
|
||||
B 0.333333333 0.666666667 0.500000000
|
||||
B 0.666666667 0.333333333 0.500000000
|
||||
K_POINTS crystal
|
||||
216
|
||||
0.00000000 0.00000000 0.00000000 4.629630e-03
|
||||
0.00000000 0.00000000 0.16666667 4.629630e-03
|
||||
0.00000000 0.00000000 0.33333333 4.629630e-03
|
||||
0.00000000 0.00000000 0.50000000 4.629630e-03
|
||||
0.00000000 0.00000000 0.66666667 4.629630e-03
|
||||
0.00000000 0.00000000 0.83333333 4.629630e-03
|
||||
0.00000000 0.16666667 0.00000000 4.629630e-03
|
||||
0.00000000 0.16666667 0.16666667 4.629630e-03
|
||||
0.00000000 0.16666667 0.33333333 4.629630e-03
|
||||
0.00000000 0.16666667 0.50000000 4.629630e-03
|
||||
0.00000000 0.16666667 0.66666667 4.629630e-03
|
||||
0.00000000 0.16666667 0.83333333 4.629630e-03
|
||||
0.00000000 0.33333333 0.00000000 4.629630e-03
|
||||
0.00000000 0.33333333 0.16666667 4.629630e-03
|
||||
0.00000000 0.33333333 0.33333333 4.629630e-03
|
||||
0.00000000 0.33333333 0.50000000 4.629630e-03
|
||||
0.00000000 0.33333333 0.66666667 4.629630e-03
|
||||
0.00000000 0.33333333 0.83333333 4.629630e-03
|
||||
0.00000000 0.50000000 0.00000000 4.629630e-03
|
||||
0.00000000 0.50000000 0.16666667 4.629630e-03
|
||||
0.00000000 0.50000000 0.33333333 4.629630e-03
|
||||
0.00000000 0.50000000 0.50000000 4.629630e-03
|
||||
0.00000000 0.50000000 0.66666667 4.629630e-03
|
||||
0.00000000 0.50000000 0.83333333 4.629630e-03
|
||||
0.00000000 0.66666667 0.00000000 4.629630e-03
|
||||
0.00000000 0.66666667 0.16666667 4.629630e-03
|
||||
0.00000000 0.66666667 0.33333333 4.629630e-03
|
||||
0.00000000 0.66666667 0.50000000 4.629630e-03
|
||||
0.00000000 0.66666667 0.66666667 4.629630e-03
|
||||
0.00000000 0.66666667 0.83333333 4.629630e-03
|
||||
0.00000000 0.83333333 0.00000000 4.629630e-03
|
||||
0.00000000 0.83333333 0.16666667 4.629630e-03
|
||||
0.00000000 0.83333333 0.33333333 4.629630e-03
|
||||
0.00000000 0.83333333 0.50000000 4.629630e-03
|
||||
0.00000000 0.83333333 0.66666667 4.629630e-03
|
||||
0.00000000 0.83333333 0.83333333 4.629630e-03
|
||||
0.16666667 0.00000000 0.00000000 4.629630e-03
|
||||
0.16666667 0.00000000 0.16666667 4.629630e-03
|
||||
0.16666667 0.00000000 0.33333333 4.629630e-03
|
||||
0.16666667 0.00000000 0.50000000 4.629630e-03
|
||||
0.16666667 0.00000000 0.66666667 4.629630e-03
|
||||
0.16666667 0.00000000 0.83333333 4.629630e-03
|
||||
0.16666667 0.16666667 0.00000000 4.629630e-03
|
||||
0.16666667 0.16666667 0.16666667 4.629630e-03
|
||||
0.16666667 0.16666667 0.33333333 4.629630e-03
|
||||
0.16666667 0.16666667 0.50000000 4.629630e-03
|
||||
0.16666667 0.16666667 0.66666667 4.629630e-03
|
||||
0.16666667 0.16666667 0.83333333 4.629630e-03
|
||||
0.16666667 0.33333333 0.00000000 4.629630e-03
|
||||
0.16666667 0.33333333 0.16666667 4.629630e-03
|
||||
0.16666667 0.33333333 0.33333333 4.629630e-03
|
||||
0.16666667 0.33333333 0.50000000 4.629630e-03
|
||||
0.16666667 0.33333333 0.66666667 4.629630e-03
|
||||
0.16666667 0.33333333 0.83333333 4.629630e-03
|
||||
0.16666667 0.50000000 0.00000000 4.629630e-03
|
||||
0.16666667 0.50000000 0.16666667 4.629630e-03
|
||||
0.16666667 0.50000000 0.33333333 4.629630e-03
|
||||
0.16666667 0.50000000 0.50000000 4.629630e-03
|
||||
0.16666667 0.50000000 0.66666667 4.629630e-03
|
||||
0.16666667 0.50000000 0.83333333 4.629630e-03
|
||||
0.16666667 0.66666667 0.00000000 4.629630e-03
|
||||
0.16666667 0.66666667 0.16666667 4.629630e-03
|
||||
0.16666667 0.66666667 0.33333333 4.629630e-03
|
||||
0.16666667 0.66666667 0.50000000 4.629630e-03
|
||||
0.16666667 0.66666667 0.66666667 4.629630e-03
|
||||
0.16666667 0.66666667 0.83333333 4.629630e-03
|
||||
0.16666667 0.83333333 0.00000000 4.629630e-03
|
||||
0.16666667 0.83333333 0.16666667 4.629630e-03
|
||||
0.16666667 0.83333333 0.33333333 4.629630e-03
|
||||
0.16666667 0.83333333 0.50000000 4.629630e-03
|
||||
0.16666667 0.83333333 0.66666667 4.629630e-03
|
||||
0.16666667 0.83333333 0.83333333 4.629630e-03
|
||||
0.33333333 0.00000000 0.00000000 4.629630e-03
|
||||
0.33333333 0.00000000 0.16666667 4.629630e-03
|
||||
0.33333333 0.00000000 0.33333333 4.629630e-03
|
||||
0.33333333 0.00000000 0.50000000 4.629630e-03
|
||||
0.33333333 0.00000000 0.66666667 4.629630e-03
|
||||
0.33333333 0.00000000 0.83333333 4.629630e-03
|
||||
0.33333333 0.16666667 0.00000000 4.629630e-03
|
||||
0.33333333 0.16666667 0.16666667 4.629630e-03
|
||||
0.33333333 0.16666667 0.33333333 4.629630e-03
|
||||
0.33333333 0.16666667 0.50000000 4.629630e-03
|
||||
0.33333333 0.16666667 0.66666667 4.629630e-03
|
||||
0.33333333 0.16666667 0.83333333 4.629630e-03
|
||||
0.33333333 0.33333333 0.00000000 4.629630e-03
|
||||
0.33333333 0.33333333 0.16666667 4.629630e-03
|
||||
0.33333333 0.33333333 0.33333333 4.629630e-03
|
||||
0.33333333 0.33333333 0.50000000 4.629630e-03
|
||||
0.33333333 0.33333333 0.66666667 4.629630e-03
|
||||
0.33333333 0.33333333 0.83333333 4.629630e-03
|
||||
0.33333333 0.50000000 0.00000000 4.629630e-03
|
||||
0.33333333 0.50000000 0.16666667 4.629630e-03
|
||||
0.33333333 0.50000000 0.33333333 4.629630e-03
|
||||
0.33333333 0.50000000 0.50000000 4.629630e-03
|
||||
0.33333333 0.50000000 0.66666667 4.629630e-03
|
||||
0.33333333 0.50000000 0.83333333 4.629630e-03
|
||||
0.33333333 0.66666667 0.00000000 4.629630e-03
|
||||
0.33333333 0.66666667 0.16666667 4.629630e-03
|
||||
0.33333333 0.66666667 0.33333333 4.629630e-03
|
||||
0.33333333 0.66666667 0.50000000 4.629630e-03
|
||||
0.33333333 0.66666667 0.66666667 4.629630e-03
|
||||
0.33333333 0.66666667 0.83333333 4.629630e-03
|
||||
0.33333333 0.83333333 0.00000000 4.629630e-03
|
||||
0.33333333 0.83333333 0.16666667 4.629630e-03
|
||||
0.33333333 0.83333333 0.33333333 4.629630e-03
|
||||
0.33333333 0.83333333 0.50000000 4.629630e-03
|
||||
0.33333333 0.83333333 0.66666667 4.629630e-03
|
||||
0.33333333 0.83333333 0.83333333 4.629630e-03
|
||||
0.50000000 0.00000000 0.00000000 4.629630e-03
|
||||
0.50000000 0.00000000 0.16666667 4.629630e-03
|
||||
0.50000000 0.00000000 0.33333333 4.629630e-03
|
||||
0.50000000 0.00000000 0.50000000 4.629630e-03
|
||||
0.50000000 0.00000000 0.66666667 4.629630e-03
|
||||
0.50000000 0.00000000 0.83333333 4.629630e-03
|
||||
0.50000000 0.16666667 0.00000000 4.629630e-03
|
||||
0.50000000 0.16666667 0.16666667 4.629630e-03
|
||||
0.50000000 0.16666667 0.33333333 4.629630e-03
|
||||
0.50000000 0.16666667 0.50000000 4.629630e-03
|
||||
0.50000000 0.16666667 0.66666667 4.629630e-03
|
||||
0.50000000 0.16666667 0.83333333 4.629630e-03
|
||||
0.50000000 0.33333333 0.00000000 4.629630e-03
|
||||
0.50000000 0.33333333 0.16666667 4.629630e-03
|
||||
0.50000000 0.33333333 0.33333333 4.629630e-03
|
||||
0.50000000 0.33333333 0.50000000 4.629630e-03
|
||||
0.50000000 0.33333333 0.66666667 4.629630e-03
|
||||
0.50000000 0.33333333 0.83333333 4.629630e-03
|
||||
0.50000000 0.50000000 0.00000000 4.629630e-03
|
||||
0.50000000 0.50000000 0.16666667 4.629630e-03
|
||||
0.50000000 0.50000000 0.33333333 4.629630e-03
|
||||
0.50000000 0.50000000 0.50000000 4.629630e-03
|
||||
0.50000000 0.50000000 0.66666667 4.629630e-03
|
||||
0.50000000 0.50000000 0.83333333 4.629630e-03
|
||||
0.50000000 0.66666667 0.00000000 4.629630e-03
|
||||
0.50000000 0.66666667 0.16666667 4.629630e-03
|
||||
0.50000000 0.66666667 0.33333333 4.629630e-03
|
||||
0.50000000 0.66666667 0.50000000 4.629630e-03
|
||||
0.50000000 0.66666667 0.66666667 4.629630e-03
|
||||
0.50000000 0.66666667 0.83333333 4.629630e-03
|
||||
0.50000000 0.83333333 0.00000000 4.629630e-03
|
||||
0.50000000 0.83333333 0.16666667 4.629630e-03
|
||||
0.50000000 0.83333333 0.33333333 4.629630e-03
|
||||
0.50000000 0.83333333 0.50000000 4.629630e-03
|
||||
0.50000000 0.83333333 0.66666667 4.629630e-03
|
||||
0.50000000 0.83333333 0.83333333 4.629630e-03
|
||||
0.66666667 0.00000000 0.00000000 4.629630e-03
|
||||
0.66666667 0.00000000 0.16666667 4.629630e-03
|
||||
0.66666667 0.00000000 0.33333333 4.629630e-03
|
||||
0.66666667 0.00000000 0.50000000 4.629630e-03
|
||||
0.66666667 0.00000000 0.66666667 4.629630e-03
|
||||
0.66666667 0.00000000 0.83333333 4.629630e-03
|
||||
0.66666667 0.16666667 0.00000000 4.629630e-03
|
||||
0.66666667 0.16666667 0.16666667 4.629630e-03
|
||||
0.66666667 0.16666667 0.33333333 4.629630e-03
|
||||
0.66666667 0.16666667 0.50000000 4.629630e-03
|
||||
0.66666667 0.16666667 0.66666667 4.629630e-03
|
||||
0.66666667 0.16666667 0.83333333 4.629630e-03
|
||||
0.66666667 0.33333333 0.00000000 4.629630e-03
|
||||
0.66666667 0.33333333 0.16666667 4.629630e-03
|
||||
0.66666667 0.33333333 0.33333333 4.629630e-03
|
||||
0.66666667 0.33333333 0.50000000 4.629630e-03
|
||||
0.66666667 0.33333333 0.66666667 4.629630e-03
|
||||
0.66666667 0.33333333 0.83333333 4.629630e-03
|
||||
0.66666667 0.50000000 0.00000000 4.629630e-03
|
||||
0.66666667 0.50000000 0.16666667 4.629630e-03
|
||||
0.66666667 0.50000000 0.33333333 4.629630e-03
|
||||
0.66666667 0.50000000 0.50000000 4.629630e-03
|
||||
0.66666667 0.50000000 0.66666667 4.629630e-03
|
||||
0.66666667 0.50000000 0.83333333 4.629630e-03
|
||||
0.66666667 0.66666667 0.00000000 4.629630e-03
|
||||
0.66666667 0.66666667 0.16666667 4.629630e-03
|
||||
0.66666667 0.66666667 0.33333333 4.629630e-03
|
||||
0.66666667 0.66666667 0.50000000 4.629630e-03
|
||||
0.66666667 0.66666667 0.66666667 4.629630e-03
|
||||
0.66666667 0.66666667 0.83333333 4.629630e-03
|
||||
0.66666667 0.83333333 0.00000000 4.629630e-03
|
||||
0.66666667 0.83333333 0.16666667 4.629630e-03
|
||||
0.66666667 0.83333333 0.33333333 4.629630e-03
|
||||
0.66666667 0.83333333 0.50000000 4.629630e-03
|
||||
0.66666667 0.83333333 0.66666667 4.629630e-03
|
||||
0.66666667 0.83333333 0.83333333 4.629630e-03
|
||||
0.83333333 0.00000000 0.00000000 4.629630e-03
|
||||
0.83333333 0.00000000 0.16666667 4.629630e-03
|
||||
0.83333333 0.00000000 0.33333333 4.629630e-03
|
||||
0.83333333 0.00000000 0.50000000 4.629630e-03
|
||||
0.83333333 0.00000000 0.66666667 4.629630e-03
|
||||
0.83333333 0.00000000 0.83333333 4.629630e-03
|
||||
0.83333333 0.16666667 0.00000000 4.629630e-03
|
||||
0.83333333 0.16666667 0.16666667 4.629630e-03
|
||||
0.83333333 0.16666667 0.33333333 4.629630e-03
|
||||
0.83333333 0.16666667 0.50000000 4.629630e-03
|
||||
0.83333333 0.16666667 0.66666667 4.629630e-03
|
||||
0.83333333 0.16666667 0.83333333 4.629630e-03
|
||||
0.83333333 0.33333333 0.00000000 4.629630e-03
|
||||
0.83333333 0.33333333 0.16666667 4.629630e-03
|
||||
0.83333333 0.33333333 0.33333333 4.629630e-03
|
||||
0.83333333 0.33333333 0.50000000 4.629630e-03
|
||||
0.83333333 0.33333333 0.66666667 4.629630e-03
|
||||
0.83333333 0.33333333 0.83333333 4.629630e-03
|
||||
0.83333333 0.50000000 0.00000000 4.629630e-03
|
||||
0.83333333 0.50000000 0.16666667 4.629630e-03
|
||||
0.83333333 0.50000000 0.33333333 4.629630e-03
|
||||
0.83333333 0.50000000 0.50000000 4.629630e-03
|
||||
0.83333333 0.50000000 0.66666667 4.629630e-03
|
||||
0.83333333 0.50000000 0.83333333 4.629630e-03
|
||||
0.83333333 0.66666667 0.00000000 4.629630e-03
|
||||
0.83333333 0.66666667 0.16666667 4.629630e-03
|
||||
0.83333333 0.66666667 0.33333333 4.629630e-03
|
||||
0.83333333 0.66666667 0.50000000 4.629630e-03
|
||||
0.83333333 0.66666667 0.66666667 4.629630e-03
|
||||
0.83333333 0.66666667 0.83333333 4.629630e-03
|
||||
0.83333333 0.83333333 0.00000000 4.629630e-03
|
||||
0.83333333 0.83333333 0.16666667 4.629630e-03
|
||||
0.83333333 0.83333333 0.33333333 4.629630e-03
|
||||
0.83333333 0.83333333 0.50000000 4.629630e-03
|
||||
0.83333333 0.83333333 0.66666667 4.629630e-03
|
||||
0.83333333 0.83333333 0.83333333 4.629630e-03
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,37 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
prefix='mgb2',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
etot_conv_thr = 1.0d-5
|
||||
forc_conv_thr = 1.0d-4
|
||||
/
|
||||
&system
|
||||
ibrav = 4,
|
||||
celldm(1) = 5.8260252227888,
|
||||
celldm(3) = 1.1420694129095,
|
||||
nat= 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 60.0
|
||||
smearing = 'mp'
|
||||
occupations = 'smearing'
|
||||
degauss = 0.02
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-9
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Mg 24.305 Mg.pz-n-vbc.UPF
|
||||
B 10.811 B.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Mg 0.000000000 0.000000000 0.000000000
|
||||
B 0.333333333 0.666666667 0.500000000
|
||||
B 0.666666667 0.333333333 0.500000000
|
||||
K_POINTS AUTOMATIC
|
||||
24 24 24 0 0 0
|
||||
|
||||
|
|
@ -0,0 +1,43 @@
|
|||
#!/bin/tcsh
|
||||
#$ -S /bin/tcsh
|
||||
#$ -l qname=parallel.q
|
||||
#$ -l h_rt=4:00:00
|
||||
#$ -o jobtest.out
|
||||
#$ -e jobtest.err
|
||||
#$ -pe orte 16
|
||||
#$ -cwd
|
||||
#$ -j y
|
||||
#$ -R y
|
||||
module load intel/ict/3.2
|
||||
module load ofed/openmpi/intel/1.2.8
|
||||
set NPROC = 16
|
||||
set NPOOL = 16
|
||||
set ESPDIR = /home/giustino/code/espresso-4.0.3
|
||||
set MPIRUN = "mpirun -np $NSLOTS"
|
||||
|
||||
######################################################################
|
||||
#### everything above is machine dependent and should be modified ####
|
||||
#### according to the requirements of your cluster ####
|
||||
#### do not edit below this line ####
|
||||
######################################################################
|
||||
|
||||
set PREFIX = mgb2
|
||||
set PW = "$MPIRUN $ESPDIR/bin/pw.x -npool $NPOOL"
|
||||
set PH = "$MPIRUN $ESPDIR/bin/ph.x -npool $NPOOL"
|
||||
set EPWDIR = $ESPDIR/EPW
|
||||
set EPW = "$MPIRUN $EPWDIR/bin/epw.x -npool $NPOOL"
|
||||
set PDIR = $ESPDIR/EPW/examples/mgb2/pp
|
||||
set JDIR = $ESPDIR/EPW/examples/mgb2/epw
|
||||
set TDIR = $JDIR/tmp
|
||||
|
||||
mkdir $TDIR
|
||||
cd $TDIR
|
||||
cp $PDIR/* ./
|
||||
|
||||
$PW < $JDIR/inp/scf.in > $JDIR/out/scf.out
|
||||
$PW < $JDIR/inp/nscf.in > $JDIR/out/nscf.out
|
||||
|
||||
cat $JDIR/inp/epw.in > $JDIR/out/epw.out
|
||||
$EPW < $JDIR/inp/epw.in >> $JDIR/out/epw.out
|
||||
|
||||
exit
|
||||
|
|
@ -0,0 +1,304 @@
|
|||
|
||||
#Spatial decay of Hamiltonian in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.496937288121098
|
||||
3.08299977744599 0.101445907437391
|
||||
3.08299977744583 0.159291907747113
|
||||
3.08299977744599 0.159291678793572
|
||||
3.08299977744599 0.159291678793572
|
||||
3.08299977744583 0.159291907747113
|
||||
3.08299977744599 0.101445907437391
|
||||
3.52099974582767 6.115388663134260E-002
|
||||
3.52099974582767 6.115388663134260E-002
|
||||
4.67999218352452 2.816320632058130E-003
|
||||
4.67999218352452 2.816317158750695E-003
|
||||
4.67999218352441 3.624315408964459E-003
|
||||
4.67999218352441 3.517049141141326E-002
|
||||
4.67999218352452 3.517028782569991E-002
|
||||
4.67999218352452 3.624377798030708E-003
|
||||
4.67999218352452 3.624377798030708E-003
|
||||
4.67999218352452 3.517028782569991E-002
|
||||
4.67999218352441 3.517049141141326E-002
|
||||
4.67999218352441 3.624315408964459E-003
|
||||
4.67999218352452 2.816317158750695E-003
|
||||
4.67999218352452 2.816320632058130E-003
|
||||
5.33991225425981 5.423403680242658E-003
|
||||
5.33991225426009 5.423395648173563E-003
|
||||
5.33991225425981 1.921619407049232E-002
|
||||
5.33991225425981 1.921619407049232E-002
|
||||
5.33991225426009 5.423395648173563E-003
|
||||
5.33991225425981 5.423403680242658E-003
|
||||
6.16599955489198 9.648384401296782E-003
|
||||
6.16599955489165 9.648338774770839E-003
|
||||
6.16599955489198 9.648360070249660E-003
|
||||
6.16599955489198 9.648360070249660E-003
|
||||
6.16599955489165 9.648338774770839E-003
|
||||
6.16599955489198 9.648384401296782E-003
|
||||
6.39625688143563 1.113343141381098E-003
|
||||
6.39625688143563 1.224203155711919E-003
|
||||
6.39625688143586 1.224137636715932E-003
|
||||
6.39625688143586 1.113359905255287E-003
|
||||
6.39625688143563 2.816310168603317E-003
|
||||
6.39625688143563 2.816324127684134E-003
|
||||
6.39625688143563 2.816324127684134E-003
|
||||
6.39625688143563 2.816310168603317E-003
|
||||
6.39625688143586 1.113359905255287E-003
|
||||
6.39625688143586 1.224137636715932E-003
|
||||
6.39625688143563 1.224203155711919E-003
|
||||
6.39625688143563 1.113343141381095E-003
|
||||
7.04199949165535 8.400427882409495E-003
|
||||
7.04199949165535 8.400427882409496E-003
|
||||
7.10049221681474 5.995045202150477E-004
|
||||
7.10049221681474 5.995044470958308E-004
|
||||
7.10049221681445 8.083854022378919E-004
|
||||
7.10049221681445 1.224373002838300E-003
|
||||
7.10049221681474 1.224223658096657E-003
|
||||
7.10049221681474 8.083271955573672E-004
|
||||
7.10049221681474 8.083271955573672E-004
|
||||
7.10049221681474 1.224223658096657E-003
|
||||
7.10049221681445 1.224373002838300E-003
|
||||
7.10049221681445 8.083854022378920E-004
|
||||
7.10049221681474 5.995044470958309E-004
|
||||
7.10049221681474 5.995045202150477E-004
|
||||
7.68730410925743 3.151295077975313E-004
|
||||
7.68730410925743 3.151372102502641E-004
|
||||
7.68730410925737 3.152057442705238E-004
|
||||
7.68730410925737 3.356672113911371E-003
|
||||
7.68730410925743 3.356642168835201E-003
|
||||
7.68730410925743 3.151757885206620E-004
|
||||
7.68730410925743 3.151757885206620E-004
|
||||
7.68730410925743 3.356642168835201E-003
|
||||
7.68730410925737 3.356672113911371E-003
|
||||
7.68730410925737 3.152057442705236E-004
|
||||
7.68730410925743 3.151372102502641E-004
|
||||
7.68730410925743 3.151295077975313E-004
|
||||
8.15685070318938 6.253368200331024E-004
|
||||
8.15685070318920 1.311335541518958E-003
|
||||
8.15685070318969 6.253182660207991E-004
|
||||
8.15685070318920 1.100569363889759E-003
|
||||
8.15685070318969 1.311336906446637E-003
|
||||
8.15685070318938 1.100511032022360E-003
|
||||
8.15685070318938 1.100511032022360E-003
|
||||
8.15685070318969 1.311336906446637E-003
|
||||
8.15685070318920 1.100569363889759E-003
|
||||
8.15685070318969 6.253182660207991E-004
|
||||
8.15685070318920 1.311335541518958E-003
|
||||
8.15685070318938 6.253368200331024E-004
|
||||
8.83767049191517 1.759585993649146E-004
|
||||
8.83767049191517 2.605509428471956E-004
|
||||
8.83767049191535 2.605410070098340E-004
|
||||
8.83767049191535 1.759535205138311E-004
|
||||
8.83767049191517 2.612482465902866E-004
|
||||
8.83767049191517 2.612535085570536E-004
|
||||
8.83767049191517 2.612535085570536E-004
|
||||
8.83767049191517 2.612482465902866E-004
|
||||
8.83767049191535 1.759535205138311E-004
|
||||
8.83767049191535 2.605410070098340E-004
|
||||
8.83767049191517 2.605509428471956E-004
|
||||
8.83767049191517 1.759585993649146E-004
|
||||
8.88434874395640 5.470511406749356E-004
|
||||
8.88434874395640 5.470438680095906E-004
|
||||
8.88434874395623 7.411610889775645E-004
|
||||
8.88434874395623 7.411691433942522E-004
|
||||
8.88434874395668 5.470448689194883E-004
|
||||
8.88434874395668 5.470521415579971E-004
|
||||
8.88434874395623 5.994872831172360E-004
|
||||
8.88434874395623 5.994962321505671E-004
|
||||
8.88434874395668 7.411713531817968E-004
|
||||
8.88434874395668 7.411632988629782E-004
|
||||
8.88434874395640 5.994913969295000E-004
|
||||
8.88434874395640 5.995003458103248E-004
|
||||
8.88434874395640 5.995003458103248E-004
|
||||
8.88434874395640 5.994913969295000E-004
|
||||
8.88434874395668 7.411632988629782E-004
|
||||
8.88434874395668 7.411713531817968E-004
|
||||
8.88434874395623 5.994962321505671E-004
|
||||
8.88434874395623 5.994872831172360E-004
|
||||
8.88434874395668 5.470521415579971E-004
|
||||
8.88434874395668 5.470448689194882E-004
|
||||
8.88434874395623 7.411691433942521E-004
|
||||
8.88434874395623 7.411610889775645E-004
|
||||
8.88434874395640 5.470438680095907E-004
|
||||
8.88434874395640 5.470511406749356E-004
|
||||
9.24899933233797 2.106654201955906E-003
|
||||
9.24899933233748 2.106625916642602E-003
|
||||
9.24899933233797 2.106642251396544E-003
|
||||
9.24899933233797 2.106642251396544E-003
|
||||
9.24899933233748 2.106625916642602E-003
|
||||
9.24899933233797 2.106654201955906E-003
|
||||
9.35998436704903 1.802582711934682E-004
|
||||
9.35998436704903 1.802617369911207E-004
|
||||
9.35998436704882 2.463522149589082E-004
|
||||
9.35998436704882 2.605903211833909E-004
|
||||
9.35998436704903 2.605609403185845E-004
|
||||
9.35998436704903 2.463573490118980E-004
|
||||
9.35998436704903 2.463573490118980E-004
|
||||
9.35998436704903 2.605609403185845E-004
|
||||
9.35998436704882 2.605903211833907E-004
|
||||
9.35998436704882 2.463522149589082E-004
|
||||
9.35998436704903 1.802617369911207E-004
|
||||
9.35998436704903 1.802582711934682E-004
|
||||
9.89653615462030 4.314438096911107E-004
|
||||
9.89653615462030 4.314438096910164E-004
|
||||
9.89653615461984 4.306905879146912E-004
|
||||
9.89653615461984 4.306905879127440E-004
|
||||
9.89653615462030 4.306942128744420E-004
|
||||
9.89653615462030 4.306942128782256E-004
|
||||
9.89653615462030 4.306942128782261E-004
|
||||
9.89653615462030 4.306942128744407E-004
|
||||
9.89653615461984 4.306905879127440E-004
|
||||
9.89653615461984 4.306905879146860E-004
|
||||
9.89653615462030 4.314438096910164E-004
|
||||
9.89653615462030 4.314438096911107E-004
|
||||
10.5629992374830 3.517086334994371E-003
|
||||
10.5629992374830 3.517086334994371E-003
|
||||
10.6798245085196 2.983520335866756E-004
|
||||
10.6798245085202 2.983520335877917E-004
|
||||
10.6798245085196 2.983520335871123E-004
|
||||
10.6798245085196 2.983520335871149E-004
|
||||
10.6798245085202 2.983520335877956E-004
|
||||
10.6798245085196 2.983520335866734E-004
|
||||
10.7760832510980 2.463620748132036E-004
|
||||
10.7760832510980 2.463660805030680E-004
|
||||
10.7760832510979 1.831077258761540E-004
|
||||
10.7760832510979 1.831038071484313E-004
|
||||
10.7760832510983 2.463694643038032E-004
|
||||
10.7760832510983 2.463654587004242E-004
|
||||
10.7760832510979 1.585066798043082E-004
|
||||
10.7760832510979 1.585102881272492E-004
|
||||
10.7760832510983 1.831089755756482E-004
|
||||
10.7760832510983 1.831128941924580E-004
|
||||
10.7760832510980 1.585096171257529E-004
|
||||
10.7760832510980 1.585132227863994E-004
|
||||
10.7760832510980 1.585132227863994E-004
|
||||
10.7760832510980 1.585096171257514E-004
|
||||
10.7760832510983 1.831128941924580E-004
|
||||
10.7760832510983 1.831089755756482E-004
|
||||
10.7760832510979 1.585102881272462E-004
|
||||
10.7760832510979 1.585066798043093E-004
|
||||
10.7760832510983 2.463654587004242E-004
|
||||
10.7760832510983 2.463694643038032E-004
|
||||
10.7760832510979 1.831038071484313E-004
|
||||
10.7760832510979 1.831077258761540E-004
|
||||
10.7760832510980 2.463660805030680E-004
|
||||
10.7760832510980 2.463620748132036E-004
|
||||
11.0037193947682 2.247986698293680E-004
|
||||
11.0037193947682 2.247986698312460E-004
|
||||
11.0037193947682 6.637638505336371E-004
|
||||
11.0037193947682 6.637610358937195E-004
|
||||
11.0037193947682 6.637569796974810E-004
|
||||
11.0037193947682 6.637597943271523E-004
|
||||
11.0037193947682 6.637597943271523E-004
|
||||
11.0037193947682 6.637569796974810E-004
|
||||
11.0037193947682 6.637610358937195E-004
|
||||
11.0037193947682 6.637638505336369E-004
|
||||
11.0037193947682 2.247986698312476E-004
|
||||
11.0037193947682 2.247986698293691E-004
|
||||
11.2452697052092 5.575798745276331E-004
|
||||
11.2452697052092 5.575763977579965E-004
|
||||
11.2452697052097 5.575763977579115E-004
|
||||
11.2452697052097 5.575798745275249E-004
|
||||
11.2452697052092 5.575763977579367E-004
|
||||
11.2452697052092 5.575798745275694E-004
|
||||
11.2452697052092 5.575798745275677E-004
|
||||
11.2452697052092 5.575763977579352E-004
|
||||
11.2452697052097 5.575798745275236E-004
|
||||
11.2452697052097 5.575763977579122E-004
|
||||
11.2452697052092 5.575763977579976E-004
|
||||
11.2452697052092 5.575798745276379E-004
|
||||
11.6247041033337 2.691469799923950E-004
|
||||
11.6247041033337 2.691469799924679E-004
|
||||
11.6247041033333 2.691347917643296E-004
|
||||
11.6247041033333 2.691347917640009E-004
|
||||
11.6247041033337 2.691408101226004E-004
|
||||
11.6247041033337 2.691408101231559E-004
|
||||
11.6247041033337 2.691408101231557E-004
|
||||
11.6247041033337 2.691408101226021E-004
|
||||
11.6247041033333 2.691347917640003E-004
|
||||
11.6247041033333 2.691347917643309E-004
|
||||
11.6247041033337 2.691469799924677E-004
|
||||
11.6247041033337 2.691469799923952E-004
|
||||
11.8360304061058 1.835362739940651E-004
|
||||
11.8360304061058 1.835362739947279E-004
|
||||
11.8360304061059 1.835409116940264E-004
|
||||
11.8360304061059 1.835409116933645E-004
|
||||
11.8360304061058 1.506122117677685E-004
|
||||
11.8360304061058 1.506122117687796E-004
|
||||
11.8360304061058 1.506122117687796E-004
|
||||
11.8360304061058 1.506122117677685E-004
|
||||
11.8360304061059 1.835409116933645E-004
|
||||
11.8360304061059 1.835409116940264E-004
|
||||
11.8360304061058 1.835362739947279E-004
|
||||
11.8360304061058 1.835362739940651E-004
|
||||
12.2309649415733 1.838864632368825E-004
|
||||
12.2309649415733 1.838864632376423E-004
|
||||
12.2309649415731 1.838716441044326E-004
|
||||
12.2309649415731 1.838716441037569E-004
|
||||
12.2309649415733 1.838790027789330E-004
|
||||
12.2309649415733 1.838790027803679E-004
|
||||
12.2309649415733 1.838790027803692E-004
|
||||
12.2309649415733 1.838790027789343E-004
|
||||
12.2309649415731 1.838716441037573E-004
|
||||
12.2309649415731 1.838716441044336E-004
|
||||
12.2309649415733 1.838864632376423E-004
|
||||
12.2309649415733 1.838864632368816E-004
|
||||
12.7925137628713 1.434078350992843E-004
|
||||
12.7925137628713 1.434039497803293E-004
|
||||
12.7925137628717 1.434039497789173E-004
|
||||
12.7925137628717 1.434078350978722E-004
|
||||
12.7925137628713 1.434039642257481E-004
|
||||
12.7925137628713 1.434078495446339E-004
|
||||
12.7925137628713 1.434078495446339E-004
|
||||
12.7925137628713 1.434039642257481E-004
|
||||
12.7925137628717 1.434078350978722E-004
|
||||
12.7925137628717 1.434039497789173E-004
|
||||
12.7925137628713 1.434039497803293E-004
|
||||
12.7925137628713 1.434078350992843E-004
|
||||
13.3458295465358 1.632301481400734E-004
|
||||
13.3458295465358 1.632301481394776E-004
|
||||
13.3458295465357 1.201213856326838E-004
|
||||
13.3458295465357 1.201213871915959E-004
|
||||
13.3458295465360 1.632326514006057E-004
|
||||
13.3458295465360 1.632326514011439E-004
|
||||
13.3458295465357 1.835354962184339E-004
|
||||
13.3458295465357 1.835354962178025E-004
|
||||
13.3458295465360 1.201271752218658E-004
|
||||
13.3458295465360 1.201271736634850E-004
|
||||
13.3458295465358 1.835393768020204E-004
|
||||
13.3458295465358 1.835393768013701E-004
|
||||
13.3458295465358 1.835393768013701E-004
|
||||
13.3458295465358 1.835393768020204E-004
|
||||
13.3458295465360 1.201271736634893E-004
|
||||
13.3458295465360 1.201271752218695E-004
|
||||
13.3458295465357 1.835354962178025E-004
|
||||
13.3458295465357 1.835354962184339E-004
|
||||
13.3458295465360 1.632326514011439E-004
|
||||
13.3458295465360 1.632326514006057E-004
|
||||
13.3458295465357 1.201213871915913E-004
|
||||
13.3458295465357 1.201213856326788E-004
|
||||
13.3458295465358 1.632301481394776E-004
|
||||
13.3458295465358 1.632301481400734E-004
|
||||
14.0399765505735 6.714218143880069E-005
|
||||
14.0399765505735 6.714218143880069E-005
|
||||
14.0399765505732 1.632204972697638E-004
|
||||
14.0399765505732 1.632204972703646E-004
|
||||
14.0399765505735 1.632277693743099E-004
|
||||
14.0399765505735 1.632277693737687E-004
|
||||
14.0399765505735 1.632277693737687E-004
|
||||
14.0399765505735 1.632277693743099E-004
|
||||
14.0399765505732 1.632204972703646E-004
|
||||
14.0399765505732 1.632204972697638E-004
|
||||
14.0399765505735 6.714218143880069E-005
|
||||
14.0399765505735 6.714218143880069E-005
|
||||
15.0211718725219 1.467892939359865E-004
|
||||
15.0211718725219 1.467892939365303E-004
|
||||
15.0211718725223 1.467892939352935E-004
|
||||
15.0211718725223 1.467892939347651E-004
|
||||
15.0211718725219 1.467893153359440E-004
|
||||
15.0211718725219 1.467893153354064E-004
|
||||
15.0211718725219 1.467893153354064E-004
|
||||
15.0211718725219 1.467893153359440E-004
|
||||
15.0211718725223 1.467892939347651E-004
|
||||
15.0211718725223 1.467892939352935E-004
|
||||
15.0211718725219 1.467892939365303E-004
|
||||
15.0211718725219 1.467892939359865E-004
|
||||
|
|
@ -0,0 +1,304 @@
|
|||
|
||||
#Spatial decay of Dipole in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.231659179406206
|
||||
3.08299977744599 0.198267958752057
|
||||
3.08299977744583 0.231659199474901
|
||||
3.08299977744599 0.267496706949032
|
||||
3.08299977744599 0.267496706949032
|
||||
3.08299977744583 0.231659199474901
|
||||
3.08299977744599 0.198267958752057
|
||||
3.52099974582767 0.165094620353772
|
||||
3.52099974582767 0.165094620353772
|
||||
4.67999218352452 1.344812760156898E-002
|
||||
4.67999218352452 1.078528686843402E-002
|
||||
4.67999218352441 1.465501320665568E-002
|
||||
4.67999218352441 6.657858842134440E-002
|
||||
4.67999218352452 6.657827427551358E-002
|
||||
4.67999218352452 1.692097598018696E-002
|
||||
4.67999218352452 1.692097598018696E-002
|
||||
4.67999218352452 6.657827427551358E-002
|
||||
4.67999218352441 6.657858842134440E-002
|
||||
4.67999218352441 1.465501320665568E-002
|
||||
4.67999218352452 1.078528686843402E-002
|
||||
4.67999218352452 1.344812760156898E-002
|
||||
5.33991225425981 1.723280719023607E-002
|
||||
5.33991225426009 1.989872068999884E-002
|
||||
5.33991225425981 3.910351271417499E-002
|
||||
5.33991225425981 3.910351271417500E-002
|
||||
5.33991225426009 1.989872068999884E-002
|
||||
5.33991225425981 1.723280719023607E-002
|
||||
6.16599955489198 4.020885876121694E-002
|
||||
6.16599955489165 4.642899737903805E-002
|
||||
6.16599955489198 4.020880050749274E-002
|
||||
6.16599955489198 4.020880050749274E-002
|
||||
6.16599955489165 4.642899737903804E-002
|
||||
6.16599955489198 4.020885876121695E-002
|
||||
6.39625688143563 8.053644054091291E-003
|
||||
6.39625688143563 9.285215904611708E-003
|
||||
6.39625688143586 1.025786520766951E-002
|
||||
6.39625688143586 6.908381510962855E-003
|
||||
6.39625688143563 7.188514529399787E-003
|
||||
6.39625688143563 9.111556796428640E-003
|
||||
6.39625688143563 9.111556796428642E-003
|
||||
6.39625688143563 7.188514529399784E-003
|
||||
6.39625688143586 6.908381510962852E-003
|
||||
6.39625688143586 1.025786520766950E-002
|
||||
6.39625688143563 9.285215904611708E-003
|
||||
6.39625688143563 8.053644054091293E-003
|
||||
7.04199949165535 3.580349226970156E-002
|
||||
7.04199949165535 3.580349226970156E-002
|
||||
7.10049221681474 7.050999840901450E-003
|
||||
7.10049221681474 6.202255336460473E-003
|
||||
7.10049221681445 6.012873772553004E-003
|
||||
7.10049221681445 8.484623446523827E-003
|
||||
7.10049221681474 1.025816500752993E-002
|
||||
7.10049221681474 6.202658215783268E-003
|
||||
7.10049221681474 6.202658215783267E-003
|
||||
7.10049221681474 1.025816500752993E-002
|
||||
7.10049221681445 8.484623446523828E-003
|
||||
7.10049221681445 6.012873772553004E-003
|
||||
7.10049221681474 6.202255336460476E-003
|
||||
7.10049221681474 7.050999840901451E-003
|
||||
7.68730410925743 3.944127264279549E-003
|
||||
7.68730410925743 3.591827728977032E-003
|
||||
7.68730410925737 4.646188583449664E-003
|
||||
7.68730410925737 1.306893220943113E-002
|
||||
7.68730410925743 1.306882965055065E-002
|
||||
7.68730410925743 4.646233830603270E-003
|
||||
7.68730410925743 4.646233830603268E-003
|
||||
7.68730410925743 1.306882965055065E-002
|
||||
7.68730410925737 1.306893220943112E-002
|
||||
7.68730410925737 4.646188583449668E-003
|
||||
7.68730410925743 3.591827728977031E-003
|
||||
7.68730410925743 3.944127264279550E-003
|
||||
8.15685070318938 4.480814065343808E-003
|
||||
8.15685070318920 9.892367881353677E-003
|
||||
8.15685070318969 5.142096440499942E-003
|
||||
8.15685070318920 7.167279809773315E-003
|
||||
8.15685070318969 1.142278841528098E-002
|
||||
8.15685070318938 6.369775718761104E-003
|
||||
8.15685070318938 6.369775718761102E-003
|
||||
8.15685070318969 1.142278841528098E-002
|
||||
8.15685070318920 7.167279809773311E-003
|
||||
8.15685070318969 5.142096440499942E-003
|
||||
8.15685070318920 9.892367881353689E-003
|
||||
8.15685070318938 4.480814065343809E-003
|
||||
8.83767049191517 2.869095234069724E-003
|
||||
8.83767049191517 2.755134959253593E-003
|
||||
8.83767049191535 3.104723411601000E-003
|
||||
8.83767049191535 2.500607573266489E-003
|
||||
8.83767049191517 2.260836868833878E-003
|
||||
8.83767049191517 3.944146667054394E-003
|
||||
8.83767049191517 3.944146667054393E-003
|
||||
8.83767049191517 2.260836868833877E-003
|
||||
8.83767049191535 2.500607573266491E-003
|
||||
8.83767049191535 3.104723411600999E-003
|
||||
8.83767049191517 2.755134959253593E-003
|
||||
8.83767049191517 2.869095234069726E-003
|
||||
8.88434874395640 4.802245246897363E-003
|
||||
8.88434874395640 4.487931796121458E-003
|
||||
8.88434874395623 4.303737007158306E-003
|
||||
8.88434874395623 5.983675357156725E-003
|
||||
8.88434874395668 5.322578365072430E-003
|
||||
8.88434874395668 4.346255746699937E-003
|
||||
8.88434874395623 4.301980034083164E-003
|
||||
8.88434874395623 5.839090284308407E-003
|
||||
8.88434874395668 6.908388231150392E-003
|
||||
8.88434874395668 4.346509989850995E-003
|
||||
8.88434874395640 4.338105899659492E-003
|
||||
8.88434874395640 6.186687110683045E-003
|
||||
8.88434874395640 6.186687110683046E-003
|
||||
8.88434874395640 4.338105899659495E-003
|
||||
8.88434874395668 4.346509989850996E-003
|
||||
8.88434874395668 6.908388231150392E-003
|
||||
8.88434874395623 5.839090284308407E-003
|
||||
8.88434874395623 4.301980034083168E-003
|
||||
8.88434874395668 4.346255746699936E-003
|
||||
8.88434874395668 5.322578365072429E-003
|
||||
8.88434874395623 5.983675357156727E-003
|
||||
8.88434874395623 4.303737007158308E-003
|
||||
8.88434874395640 4.487931796121458E-003
|
||||
8.88434874395640 4.802245246897365E-003
|
||||
9.24899933233797 8.227571739980590E-003
|
||||
9.24899933233748 9.500304804397994E-003
|
||||
9.24899933233797 8.227547069219625E-003
|
||||
9.24899933233797 8.227547069219625E-003
|
||||
9.24899933233748 9.500304804397997E-003
|
||||
9.24899933233797 8.227571739980597E-003
|
||||
9.35998436704903 2.118022897147766E-003
|
||||
9.35998436704903 1.770336972302870E-003
|
||||
9.35998436704882 1.898921931007175E-003
|
||||
9.35998436704882 2.869095938581084E-003
|
||||
9.35998436704903 3.104771736090090E-003
|
||||
9.35998436704903 1.770438443249776E-003
|
||||
9.35998436704903 1.770438443249777E-003
|
||||
9.35998436704903 3.104771736090089E-003
|
||||
9.35998436704882 2.869095938581084E-003
|
||||
9.35998436704882 1.898921931007177E-003
|
||||
9.35998436704903 1.770336972302869E-003
|
||||
9.35998436704903 2.118022897147767E-003
|
||||
9.89653615462030 4.439697256763163E-003
|
||||
9.89653615462030 4.439697313613113E-003
|
||||
9.89653615461984 4.732824394648435E-003
|
||||
9.89653615461984 4.732823087000130E-003
|
||||
9.89653615462030 5.322819902660125E-003
|
||||
9.89653615462030 5.322821404572158E-003
|
||||
9.89653615462030 5.322821404572161E-003
|
||||
9.89653615462030 5.322819902660122E-003
|
||||
9.89653615461984 4.732823087000129E-003
|
||||
9.89653615461984 4.732824394648436E-003
|
||||
9.89653615462030 4.439697313613110E-003
|
||||
9.89653615462030 4.439697256763165E-003
|
||||
10.5629992374830 2.702899302229320E-003
|
||||
10.5629992374830 2.702899302229321E-003
|
||||
10.6798245085196 4.430943074293379E-003
|
||||
10.6798245085202 4.430943250805276E-003
|
||||
10.6798245085196 4.430943330069582E-003
|
||||
10.6798245085196 4.430943330069582E-003
|
||||
10.6798245085202 4.430943250805278E-003
|
||||
10.6798245085196 4.430943074293380E-003
|
||||
10.7760832510980 1.520754084954672E-003
|
||||
10.7760832510980 1.520770543544654E-003
|
||||
10.7760832510979 1.320715634121472E-003
|
||||
10.7760832510979 1.757180979211451E-003
|
||||
10.7760832510983 1.533751109258421E-003
|
||||
10.7760832510983 1.533752943531128E-003
|
||||
10.7760832510979 1.502404471682341E-003
|
||||
10.7760832510979 1.363142479117111E-003
|
||||
10.7760832510983 2.028692782184386E-003
|
||||
10.7760832510983 1.456703006474113E-003
|
||||
10.7760832510980 1.186101015302803E-003
|
||||
10.7760832510980 1.704244603678897E-003
|
||||
10.7760832510980 1.704244603678898E-003
|
||||
10.7760832510980 1.186101015302804E-003
|
||||
10.7760832510983 1.456703006474113E-003
|
||||
10.7760832510983 2.028692782184384E-003
|
||||
10.7760832510979 1.363142479117112E-003
|
||||
10.7760832510979 1.502404471682346E-003
|
||||
10.7760832510983 1.533752943531127E-003
|
||||
10.7760832510983 1.533751109258421E-003
|
||||
10.7760832510979 1.757180979211452E-003
|
||||
10.7760832510979 1.320715634121473E-003
|
||||
10.7760832510980 1.520770543544654E-003
|
||||
10.7760832510980 1.520754084954670E-003
|
||||
11.0037193947682 8.544321426206812E-004
|
||||
11.0037193947682 8.544321426211223E-004
|
||||
11.0037193947682 2.702882111623948E-003
|
||||
11.0037193947682 2.702876571011054E-003
|
||||
11.0037193947682 2.702859891354203E-003
|
||||
11.0037193947682 2.702865431924108E-003
|
||||
11.0037193947682 2.702865431924106E-003
|
||||
11.0037193947682 2.702859891354202E-003
|
||||
11.0037193947682 2.702876571011055E-003
|
||||
11.0037193947682 2.702882111623949E-003
|
||||
11.0037193947682 8.544321426211181E-004
|
||||
11.0037193947682 8.544321426206804E-004
|
||||
11.2452697052092 4.301983208969373E-003
|
||||
11.2452697052092 4.131563946244370E-003
|
||||
11.2452697052097 4.131563843999023E-003
|
||||
11.2452697052097 4.301983141397742E-003
|
||||
11.2452697052092 4.131563980592829E-003
|
||||
11.2452697052092 4.301982913559108E-003
|
||||
11.2452697052092 4.301982913559105E-003
|
||||
11.2452697052092 4.131563980592826E-003
|
||||
11.2452697052097 4.301983141397743E-003
|
||||
11.2452697052097 4.131563843999022E-003
|
||||
11.2452697052092 4.131563946244369E-003
|
||||
11.2452697052092 4.301983208969374E-003
|
||||
11.6247041033337 1.300890533997936E-003
|
||||
11.6247041033337 1.300890529492695E-003
|
||||
11.6247041033333 1.520811008437886E-003
|
||||
11.6247041033333 1.520810688673352E-003
|
||||
11.6247041033337 1.520797508229875E-003
|
||||
11.6247041033337 1.520797827997869E-003
|
||||
11.6247041033337 1.520797827997869E-003
|
||||
11.6247041033337 1.520797508229875E-003
|
||||
11.6247041033333 1.520810688673354E-003
|
||||
11.6247041033333 1.520811008437884E-003
|
||||
11.6247041033337 1.300890529492693E-003
|
||||
11.6247041033337 1.300890533997938E-003
|
||||
11.8360304061058 1.690725295290672E-003
|
||||
11.8360304061058 1.690725297737735E-003
|
||||
11.8360304061059 1.952233337997098E-003
|
||||
11.8360304061059 1.952233335176456E-003
|
||||
11.8360304061058 2.660296421133028E-003
|
||||
11.8360304061058 2.660296421132875E-003
|
||||
11.8360304061058 2.660296421132881E-003
|
||||
11.8360304061058 2.660296421133034E-003
|
||||
11.8360304061059 1.952233335176456E-003
|
||||
11.8360304061059 1.952233337997098E-003
|
||||
11.8360304061058 1.690725297737736E-003
|
||||
11.8360304061058 1.690725295290672E-003
|
||||
12.2309649415733 1.403740556037900E-003
|
||||
12.2309649415733 1.403740556038100E-003
|
||||
12.2309649415731 1.264736829809964E-003
|
||||
12.2309649415731 1.264736829807982E-003
|
||||
12.2309649415733 1.432816022561814E-003
|
||||
12.2309649415733 1.432816022561869E-003
|
||||
12.2309649415733 1.432816022561870E-003
|
||||
12.2309649415733 1.432816022561815E-003
|
||||
12.2309649415731 1.264736829807981E-003
|
||||
12.2309649415731 1.264736829809963E-003
|
||||
12.2309649415733 1.403740556038099E-003
|
||||
12.2309649415733 1.403740556037898E-003
|
||||
12.7925137628713 1.502406196085843E-003
|
||||
12.7925137628713 1.269832231706623E-003
|
||||
12.7925137628717 1.269832213945069E-003
|
||||
12.7925137628717 1.502406228749141E-003
|
||||
12.7925137628713 1.269832272110125E-003
|
||||
12.7925137628713 1.502406094474902E-003
|
||||
12.7925137628713 1.502406094474901E-003
|
||||
12.7925137628713 1.269832272110126E-003
|
||||
12.7925137628717 1.502406228749140E-003
|
||||
12.7925137628717 1.269832213945072E-003
|
||||
12.7925137628713 1.269832231706621E-003
|
||||
12.7925137628713 1.502406196085845E-003
|
||||
13.3458295465358 1.448273211542451E-003
|
||||
13.3458295465358 1.448273205969908E-003
|
||||
13.3458295465357 2.660255296214907E-003
|
||||
13.3458295465357 2.660255296215084E-003
|
||||
13.3458295465360 1.193268974252655E-003
|
||||
13.3458295465360 1.193268984345050E-003
|
||||
13.3458295465357 1.342036233564298E-003
|
||||
13.3458295465357 1.342036233564496E-003
|
||||
13.3458295465360 3.071761073684659E-003
|
||||
13.3458295465360 3.071761073684539E-003
|
||||
13.3458295465358 1.448285023420535E-003
|
||||
13.3458295465358 1.448285028992128E-003
|
||||
13.3458295465358 1.448285028992129E-003
|
||||
13.3458295465358 1.448285023420535E-003
|
||||
13.3458295465360 3.071761073684536E-003
|
||||
13.3458295465360 3.071761073684655E-003
|
||||
13.3458295465357 1.342036233564494E-003
|
||||
13.3458295465357 1.342036233564296E-003
|
||||
13.3458295465360 1.193268984345052E-003
|
||||
13.3458295465360 1.193268974252655E-003
|
||||
13.3458295465357 2.660255296215083E-003
|
||||
13.3458295465357 2.660255296214907E-003
|
||||
13.3458295465358 1.448273205969907E-003
|
||||
13.3458295465358 1.448273211542450E-003
|
||||
14.0399765505735 1.569743349194608E-003
|
||||
14.0399765505735 1.569743349194583E-003
|
||||
14.0399765505732 1.213240328807513E-003
|
||||
14.0399765505732 1.213240328807609E-003
|
||||
14.0399765505735 1.117908967250005E-003
|
||||
14.0399765505735 1.117908967249916E-003
|
||||
14.0399765505735 1.117908967249913E-003
|
||||
14.0399765505735 1.117908967250001E-003
|
||||
14.0399765505732 1.213240328807611E-003
|
||||
14.0399765505732 1.213240328807516E-003
|
||||
14.0399765505735 1.569743349194582E-003
|
||||
14.0399765505735 1.569743349194607E-003
|
||||
15.0211718725219 8.791362067632484E-004
|
||||
15.0211718725219 8.791359585211832E-004
|
||||
15.0211718725223 8.791359609564655E-004
|
||||
15.0211718725223 8.791362091985088E-004
|
||||
15.0211718725219 8.791359623129787E-004
|
||||
15.0211718725219 8.791362105550451E-004
|
||||
15.0211718725219 8.791362105550440E-004
|
||||
15.0211718725219 8.791359623129770E-004
|
||||
15.0211718725223 8.791362091985073E-004
|
||||
15.0211718725223 8.791359609564637E-004
|
||||
15.0211718725219 8.791359585211844E-004
|
||||
15.0211718725219 8.791362067632497E-004
|
||||
|
|
@ -0,0 +1,304 @@
|
|||
|
||||
#Spatial decay of Dynamical matrix in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.308671827546296
|
||||
3.08299977744599 4.069213984526248E-002
|
||||
3.08299977744583 5.201019359537032E-002
|
||||
3.08299977744599 5.877337139548753E-002
|
||||
3.08299977744599 5.877337139548753E-002
|
||||
3.08299977744583 5.201019359537032E-002
|
||||
3.08299977744599 4.069213984526248E-002
|
||||
3.52099974582767 1.467896587767938E-002
|
||||
3.52099974582767 1.467896587767938E-002
|
||||
4.67999218352452 1.467896637435004E-002
|
||||
4.67999218352452 1.680265519481281E-003
|
||||
4.67999218352441 1.206651768674095E-002
|
||||
4.67999218352441 4.447158701820427E-003
|
||||
4.67999218352452 1.206651759727013E-002
|
||||
4.67999218352452 4.447158700929097E-003
|
||||
4.67999218352452 4.447158700929097E-003
|
||||
4.67999218352452 1.206651759727013E-002
|
||||
4.67999218352441 4.447158701820427E-003
|
||||
4.67999218352441 1.206651768674095E-002
|
||||
4.67999218352452 1.680265519481281E-003
|
||||
4.67999218352452 1.467896637435004E-002
|
||||
5.33991225425981 1.184057555476957E-002
|
||||
5.33991225426009 1.109164672020528E-002
|
||||
5.33991225425981 1.738263614548046E-002
|
||||
5.33991225425981 1.738263614548046E-002
|
||||
5.33991225426009 1.109164672020528E-002
|
||||
5.33991225425981 1.184057555476957E-002
|
||||
6.16599955489198 4.240690310060002E-003
|
||||
6.16599955489165 1.019608310295312E-002
|
||||
6.16599955489198 1.109164516330431E-002
|
||||
6.16599955489198 1.109164516330431E-002
|
||||
6.16599955489165 1.019608310295312E-002
|
||||
6.16599955489198 4.240690310060002E-003
|
||||
6.39625688143563 2.097125380218638E-003
|
||||
6.39625688143563 9.876919749182483E-004
|
||||
6.39625688143586 2.690148592116087E-003
|
||||
6.39625688143586 1.269235756379729E-003
|
||||
6.39625688143563 1.177746027795797E-003
|
||||
6.39625688143563 1.177746351725334E-003
|
||||
6.39625688143563 1.177746351725334E-003
|
||||
6.39625688143563 1.177746027795797E-003
|
||||
6.39625688143586 1.269235756379729E-003
|
||||
6.39625688143586 2.690148592116087E-003
|
||||
6.39625688143563 9.876919749182483E-004
|
||||
6.39625688143563 2.097125380218638E-003
|
||||
7.04199949165535 3.385831583616812E-004
|
||||
7.04199949165535 3.385831583616812E-004
|
||||
7.10049221681474 1.081058531986346E-003
|
||||
7.10049221681474 5.880026813599667E-004
|
||||
7.10049221681445 8.482640026997534E-004
|
||||
7.10049221681445 6.721721429795898E-004
|
||||
7.10049221681474 1.081058594832024E-003
|
||||
7.10049221681474 9.479345441888799E-004
|
||||
7.10049221681474 9.479345441888799E-004
|
||||
7.10049221681474 1.081058594832024E-003
|
||||
7.10049221681445 6.721721429795898E-004
|
||||
7.10049221681445 8.482640026997534E-004
|
||||
7.10049221681474 5.880026813599667E-004
|
||||
7.10049221681474 1.081058531986346E-003
|
||||
7.68730410925743 1.503942403268101E-004
|
||||
7.68730410925743 2.933779515931440E-004
|
||||
7.68730410925737 3.431970150237234E-004
|
||||
7.68730410925737 3.431969749299476E-004
|
||||
7.68730410925743 3.431967371010509E-004
|
||||
7.68730410925743 3.962892345196400E-004
|
||||
7.68730410925743 3.962892345196400E-004
|
||||
7.68730410925743 3.431967371010509E-004
|
||||
7.68730410925737 3.431969749299476E-004
|
||||
7.68730410925737 3.431970150237234E-004
|
||||
7.68730410925743 2.933779515931440E-004
|
||||
7.68730410925743 1.503942403268101E-004
|
||||
8.15685070318938 4.103786900874614E-003
|
||||
8.15685070318920 3.962712354473856E-003
|
||||
8.15685070318969 4.213029353094098E-003
|
||||
8.15685070318920 4.693514865838544E-003
|
||||
8.15685070318969 3.493328611561210E-003
|
||||
8.15685070318938 4.453772284868476E-003
|
||||
8.15685070318938 4.453772284868476E-003
|
||||
8.15685070318969 3.493328611561210E-003
|
||||
8.15685070318920 4.693514865838544E-003
|
||||
8.15685070318969 4.213029353094098E-003
|
||||
8.15685070318920 3.962712354473856E-003
|
||||
8.15685070318938 4.103786900874614E-003
|
||||
8.83767049191517 3.431969082944264E-004
|
||||
8.83767049191517 1.142019471153133E-004
|
||||
8.83767049191535 3.962896137245564E-004
|
||||
8.83767049191535 1.318675156479991E-004
|
||||
8.83767049191517 2.505911300108164E-004
|
||||
8.83767049191517 2.505372343447512E-004
|
||||
8.83767049191517 2.505372343447512E-004
|
||||
8.83767049191517 2.505911300108164E-004
|
||||
8.83767049191535 1.318675156479991E-004
|
||||
8.83767049191535 3.962896137245564E-004
|
||||
8.83767049191517 1.142019471153133E-004
|
||||
8.83767049191517 3.431969082944264E-004
|
||||
8.88434874395640 3.095581011336700E-004
|
||||
8.88434874395640 3.095581099148892E-004
|
||||
8.88434874395623 6.251237938178789E-004
|
||||
8.88434874395623 6.251234745782041E-004
|
||||
8.88434874395668 3.087175475021153E-004
|
||||
8.88434874395668 3.087175370436101E-004
|
||||
8.88434874395623 6.644787003767298E-004
|
||||
8.88434874395623 6.644790226373531E-004
|
||||
8.88434874395668 8.337101378240160E-004
|
||||
8.88434874395668 8.337104667769307E-004
|
||||
8.88434874395640 4.240570429588891E-004
|
||||
8.88434874395640 4.240567200891505E-004
|
||||
8.88434874395640 4.240567200891505E-004
|
||||
8.88434874395640 4.240570429588891E-004
|
||||
8.88434874395668 8.337104667769307E-004
|
||||
8.88434874395668 8.337101378240160E-004
|
||||
8.88434874395623 6.644790226373531E-004
|
||||
8.88434874395623 6.644787003767298E-004
|
||||
8.88434874395668 3.087175370436101E-004
|
||||
8.88434874395668 3.087175475021153E-004
|
||||
8.88434874395623 6.251234745782041E-004
|
||||
8.88434874395623 6.251237938178789E-004
|
||||
8.88434874395640 3.095581099148892E-004
|
||||
8.88434874395640 3.095581011336700E-004
|
||||
9.24899933233797 3.493326078411344E-003
|
||||
9.24899933233748 3.342085138888898E-003
|
||||
9.24899933233797 2.490419212962957E-003
|
||||
9.24899933233797 2.490419212962957E-003
|
||||
9.24899933233748 3.342085138888898E-003
|
||||
9.24899933233797 3.493326078411344E-003
|
||||
9.35998436704903 2.933776201134827E-004
|
||||
9.35998436704903 1.078429944186446E-004
|
||||
9.35998436704882 2.505372209371951E-004
|
||||
9.35998436704882 9.031067374653313E-005
|
||||
9.35998436704903 2.505913852947965E-004
|
||||
9.35998436704903 8.987508283042246E-005
|
||||
9.35998436704903 8.987508283042246E-005
|
||||
9.35998436704903 2.505913852947965E-004
|
||||
9.35998436704882 9.031067374653313E-005
|
||||
9.35998436704882 2.505372209371951E-004
|
||||
9.35998436704903 1.078429944186446E-004
|
||||
9.35998436704903 2.933776201134827E-004
|
||||
9.89653615462030 3.798596904011658E-004
|
||||
9.89653615462030 3.798596984600112E-004
|
||||
9.89653615461984 4.295796888424206E-004
|
||||
9.89653615461984 4.295797498451436E-004
|
||||
9.89653615462030 3.641931717399504E-004
|
||||
9.89653615462030 3.641932447810547E-004
|
||||
9.89653615462030 3.641932447810547E-004
|
||||
9.89653615462030 3.641931717399504E-004
|
||||
9.89653615461984 4.295797498451436E-004
|
||||
9.89653615461984 4.295796888424206E-004
|
||||
9.89653615462030 3.798596984600112E-004
|
||||
9.89653615462030 3.798596904011658E-004
|
||||
10.5629992374830 5.870301388888912E-004
|
||||
10.5629992374830 5.870301388888912E-004
|
||||
10.6798245085196 4.718682258890141E-003
|
||||
10.6798245085202 4.718682287775310E-003
|
||||
10.6798245085196 4.718682258890155E-003
|
||||
10.6798245085196 4.718682258890155E-003
|
||||
10.6798245085202 4.718682287775310E-003
|
||||
10.6798245085196 4.718682258890141E-003
|
||||
10.7760832510980 2.556624142217825E-004
|
||||
10.7760832510980 2.556624139782801E-004
|
||||
10.7760832510979 1.657600292046670E-004
|
||||
10.7760832510979 1.657600291437813E-004
|
||||
10.7760832510983 3.276600323086937E-004
|
||||
10.7760832510983 3.276600324298197E-004
|
||||
10.7760832510979 2.048191806297353E-004
|
||||
10.7760832510979 2.048191805892881E-004
|
||||
10.7760832510983 2.259061888508141E-004
|
||||
10.7760832510983 2.259061887296611E-004
|
||||
10.7760832510980 1.707367486480423E-004
|
||||
10.7760832510980 1.707367484045387E-004
|
||||
10.7760832510980 1.707367484045387E-004
|
||||
10.7760832510980 1.707367486480423E-004
|
||||
10.7760832510983 2.259061887296611E-004
|
||||
10.7760832510983 2.259061888508141E-004
|
||||
10.7760832510979 2.048191805892881E-004
|
||||
10.7760832510979 2.048191806297353E-004
|
||||
10.7760832510983 3.276600324298197E-004
|
||||
10.7760832510983 3.276600323086937E-004
|
||||
10.7760832510979 1.657600291437813E-004
|
||||
10.7760832510979 1.657600292046670E-004
|
||||
10.7760832510980 2.556624139782801E-004
|
||||
10.7760832510980 2.556624142217825E-004
|
||||
11.0037193947682 2.423249520798723E-004
|
||||
11.0037193947682 2.423249520798691E-004
|
||||
11.0037193947682 2.819074007076981E-004
|
||||
11.0037193947682 2.819074007076957E-004
|
||||
11.0037193947682 4.205282771482325E-004
|
||||
11.0037193947682 4.205282771482360E-004
|
||||
11.0037193947682 4.205282771482360E-004
|
||||
11.0037193947682 4.205282771482325E-004
|
||||
11.0037193947682 2.819074007076957E-004
|
||||
11.0037193947682 2.819074007076981E-004
|
||||
11.0037193947682 2.423249520798691E-004
|
||||
11.0037193947682 2.423249520798723E-004
|
||||
11.2452697052092 3.403487904285528E-004
|
||||
11.2452697052092 3.403488030537100E-004
|
||||
11.2452697052097 3.403487841159847E-004
|
||||
11.2452697052097 3.403488093662939E-004
|
||||
11.2452697052092 3.403488030537165E-004
|
||||
11.2452697052092 3.403487904285571E-004
|
||||
11.2452697052092 3.403487904285571E-004
|
||||
11.2452697052092 3.403488030537165E-004
|
||||
11.2452697052097 3.403488093662939E-004
|
||||
11.2452697052097 3.403487841159847E-004
|
||||
11.2452697052092 3.403488030537100E-004
|
||||
11.2452697052092 3.403487904285528E-004
|
||||
11.6247041033337 9.658614733720346E-005
|
||||
11.6247041033337 9.658614721615034E-005
|
||||
11.6247041033333 7.530817664351769E-005
|
||||
11.6247041033333 7.530817770626837E-005
|
||||
11.6247041033337 5.637370467755894E-005
|
||||
11.6247041033337 5.637370832910470E-005
|
||||
11.6247041033337 5.637370832910470E-005
|
||||
11.6247041033337 5.637370467755894E-005
|
||||
11.6247041033333 7.530817770626837E-005
|
||||
11.6247041033333 7.530817664351769E-005
|
||||
11.6247041033337 9.658614721615034E-005
|
||||
11.6247041033337 9.658614733720346E-005
|
||||
11.8360304061058 1.731601224714870E-004
|
||||
11.8360304061058 1.731601224714884E-004
|
||||
11.8360304061059 1.220060240445720E-004
|
||||
11.8360304061059 1.220060240445739E-004
|
||||
11.8360304061058 2.323534915943621E-004
|
||||
11.8360304061058 2.323534915943598E-004
|
||||
11.8360304061058 2.323534915943598E-004
|
||||
11.8360304061058 2.323534915943621E-004
|
||||
11.8360304061059 1.220060240445739E-004
|
||||
11.8360304061059 1.220060240445720E-004
|
||||
11.8360304061058 1.731601224714884E-004
|
||||
11.8360304061058 1.731601224714870E-004
|
||||
12.2309649415733 1.919534247825208E-004
|
||||
12.2309649415733 1.919534247825198E-004
|
||||
12.2309649415731 2.373256935846629E-004
|
||||
12.2309649415731 2.373256935846634E-004
|
||||
12.2309649415733 1.919534251428520E-004
|
||||
12.2309649415733 1.919534251428498E-004
|
||||
12.2309649415733 1.919534251428498E-004
|
||||
12.2309649415733 1.919534251428520E-004
|
||||
12.2309649415731 2.373256935846634E-004
|
||||
12.2309649415731 2.373256935846629E-004
|
||||
12.2309649415733 1.919534247825198E-004
|
||||
12.2309649415733 1.919534247825208E-004
|
||||
12.7925137628713 2.994595220638047E-004
|
||||
12.7925137628713 2.994595220509204E-004
|
||||
12.7925137628717 2.994595223051125E-004
|
||||
12.7925137628717 2.994595222793527E-004
|
||||
12.7925137628713 2.994595220509248E-004
|
||||
12.7925137628713 2.994595220638082E-004
|
||||
12.7925137628713 2.994595220638082E-004
|
||||
12.7925137628713 2.994595220509248E-004
|
||||
12.7925137628717 2.994595222793527E-004
|
||||
12.7925137628717 2.994595223051125E-004
|
||||
12.7925137628713 2.994595220509204E-004
|
||||
12.7925137628713 2.994595220638047E-004
|
||||
13.3458295465358 1.287611794632729E-004
|
||||
13.3458295465358 1.287611794632702E-004
|
||||
13.3458295465357 7.530800581099890E-005
|
||||
13.3458295465357 7.530800964335718E-005
|
||||
13.3458295465360 1.200556628289357E-004
|
||||
13.3458295465360 1.200556628289421E-004
|
||||
13.3458295465357 1.563647951084401E-004
|
||||
13.3458295465357 1.563647951084371E-004
|
||||
13.3458295465360 7.406316279343044E-005
|
||||
13.3458295465360 7.406316622721964E-005
|
||||
13.3458295465358 1.153077941540184E-004
|
||||
13.3458295465358 1.153077941540155E-004
|
||||
13.3458295465358 1.153077941540155E-004
|
||||
13.3458295465358 1.153077941540184E-004
|
||||
13.3458295465360 7.406316622721964E-005
|
||||
13.3458295465360 7.406316279343044E-005
|
||||
13.3458295465357 1.563647951084371E-004
|
||||
13.3458295465357 1.563647951084401E-004
|
||||
13.3458295465360 1.200556628289421E-004
|
||||
13.3458295465360 1.200556628289357E-004
|
||||
13.3458295465357 7.530800964335718E-005
|
||||
13.3458295465357 7.530800581099890E-005
|
||||
13.3458295465358 1.287611794632702E-004
|
||||
13.3458295465358 1.287611794632729E-004
|
||||
14.0399765505735 9.428666744685310E-005
|
||||
14.0399765505735 9.428666744685310E-005
|
||||
14.0399765505732 1.435218059559356E-004
|
||||
14.0399765505732 1.435218059559380E-004
|
||||
14.0399765505735 1.200550468785008E-004
|
||||
14.0399765505735 1.200550468784939E-004
|
||||
14.0399765505735 1.200550468784939E-004
|
||||
14.0399765505735 1.200550468785008E-004
|
||||
14.0399765505732 1.435218059559380E-004
|
||||
14.0399765505732 1.435218059559356E-004
|
||||
14.0399765505735 9.428666744685310E-005
|
||||
14.0399765505735 9.428666744685310E-005
|
||||
15.0211718725219 1.187446293916663E-004
|
||||
15.0211718725219 1.187446293916672E-004
|
||||
15.0211718725223 1.187446301055965E-004
|
||||
15.0211718725223 1.187446301055966E-004
|
||||
15.0211718725219 1.187446293916620E-004
|
||||
15.0211718725219 1.187446293916611E-004
|
||||
15.0211718725219 1.187446293916611E-004
|
||||
15.0211718725219 1.187446293916620E-004
|
||||
15.0211718725223 1.187446301055966E-004
|
||||
15.0211718725223 1.187446301055965E-004
|
||||
15.0211718725219 1.187446293916672E-004
|
||||
15.0211718725219 1.187446293916663E-004
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,304 @@
|
|||
|
||||
#Spatial decay of e-p matrix elements in Wannier basis
|
||||
|
||||
0.000000000000000E+000 6.397775664865155E-002
|
||||
3.08299977744599 1.686894272180981E-002
|
||||
3.08299977744583 3.321308476804127E-002
|
||||
3.08299977744599 3.321310804471139E-002
|
||||
3.08299977744599 3.321311411876957E-002
|
||||
3.08299977744583 3.321309877218168E-002
|
||||
3.08299977744599 1.686896025226842E-002
|
||||
3.52099974582767 6.290596616710491E-002
|
||||
3.52099974582767 6.290596616564718E-002
|
||||
4.67999218352452 2.359869799774250E-003
|
||||
4.67999218352452 2.359841302299965E-003
|
||||
4.67999218352441 4.041030455049612E-003
|
||||
4.67999218352441 1.956360233883002E-002
|
||||
4.67999218352452 1.956348748077580E-002
|
||||
4.67999218352452 4.040937814602772E-003
|
||||
4.67999218352452 4.040933379135000E-003
|
||||
4.67999218352452 1.956347821769327E-002
|
||||
4.67999218352441 1.956358106946248E-002
|
||||
4.67999218352441 4.041020228309451E-003
|
||||
4.67999218352452 2.359774175065595E-003
|
||||
4.67999218352452 2.359840637113771E-003
|
||||
5.33991225425981 2.769776472973263E-003
|
||||
5.33991225426009 2.769776916421173E-003
|
||||
5.33991225425981 7.526205339310827E-003
|
||||
5.33991225425981 7.526242472470523E-003
|
||||
5.33991225426009 2.769770683208272E-003
|
||||
5.33991225425981 2.769782031612487E-003
|
||||
6.16599955489198 1.086545770772578E-003
|
||||
6.16599955489165 1.086579394816980E-003
|
||||
6.16599955489198 1.086544049061019E-003
|
||||
6.16599955489198 1.086550357263444E-003
|
||||
6.16599955489165 1.086559751987244E-003
|
||||
6.16599955489198 1.086538336616318E-003
|
||||
6.39625688143563 1.648544975977105E-003
|
||||
6.39625688143563 1.630351029983820E-003
|
||||
6.39625688143586 1.630299104719693E-003
|
||||
6.39625688143586 1.648484962143990E-003
|
||||
6.39625688143563 2.359769496902583E-003
|
||||
6.39625688143563 1.648589380410963E-003
|
||||
6.39625688143563 1.648567299284703E-003
|
||||
6.39625688143563 2.359731446554345E-003
|
||||
6.39625688143586 1.648468029146442E-003
|
||||
6.39625688143586 1.630284808505395E-003
|
||||
6.39625688143563 1.630318047200339E-003
|
||||
6.39625688143563 1.648505977970651E-003
|
||||
7.04199949165535 1.332192627263187E-003
|
||||
7.04199949165535 1.332194276502072E-003
|
||||
7.10049221681474 1.024722896419292E-003
|
||||
7.10049221681474 1.024861655684951E-003
|
||||
7.10049221681445 1.052648892503705E-003
|
||||
7.10049221681445 1.024691321302974E-003
|
||||
7.10049221681474 1.024863413208273E-003
|
||||
7.10049221681474 1.052599791896660E-003
|
||||
7.10049221681474 1.052637111398498E-003
|
||||
7.10049221681474 1.024861873772543E-003
|
||||
7.10049221681445 1.024696215967032E-003
|
||||
7.10049221681445 1.052703175329739E-003
|
||||
7.10049221681474 1.024856843163699E-003
|
||||
7.10049221681474 1.024720926489853E-003
|
||||
7.68730410925743 6.616993610993747E-004
|
||||
7.68730410925743 6.617012765757717E-004
|
||||
7.68730410925737 8.784541289939515E-004
|
||||
7.68730410925737 7.938124386427093E-004
|
||||
7.68730410925743 7.938247996153963E-004
|
||||
7.68730410925743 8.784729839131320E-004
|
||||
7.68730410925743 8.784749638418615E-004
|
||||
7.68730410925743 7.938252485265575E-004
|
||||
7.68730410925737 7.938135025464245E-004
|
||||
7.68730410925737 8.784587088474127E-004
|
||||
7.68730410925743 6.617081068286089E-004
|
||||
7.68730410925743 6.617068700346919E-004
|
||||
8.15685070318938 9.615081486263912E-004
|
||||
8.15685070318920 1.114063485897032E-003
|
||||
8.15685070318969 9.615341326497283E-004
|
||||
8.15685070318920 1.016063895682757E-003
|
||||
8.15685070318969 1.114088821036056E-003
|
||||
8.15685070318938 1.015949894780103E-003
|
||||
8.15685070318938 1.015951795599226E-003
|
||||
8.15685070318969 1.114093119944474E-003
|
||||
8.15685070318920 1.016075602545480E-003
|
||||
8.15685070318969 9.615158079008864E-004
|
||||
8.15685070318920 1.114074839477783E-003
|
||||
8.15685070318938 9.614658381597946E-004
|
||||
8.83767049191517 4.706182834407839E-004
|
||||
8.83767049191517 4.569456165042227E-004
|
||||
8.83767049191535 4.569571462764318E-004
|
||||
8.83767049191535 4.705814990006384E-004
|
||||
8.83767049191517 6.355355245944391E-004
|
||||
8.83767049191517 5.141353032569965E-004
|
||||
8.83767049191517 5.141478848400706E-004
|
||||
8.83767049191517 6.355358412329059E-004
|
||||
8.83767049191535 4.705833299688835E-004
|
||||
8.83767049191535 4.569582434042544E-004
|
||||
8.83767049191517 4.569482739887771E-004
|
||||
8.83767049191517 4.706156313386706E-004
|
||||
8.88434874395640 6.530818225412004E-004
|
||||
8.88434874395640 1.302159798724647E-003
|
||||
8.88434874395623 9.427192626198826E-004
|
||||
8.88434874395623 1.302190537285724E-003
|
||||
8.88434874395668 1.302180412391650E-003
|
||||
8.88434874395668 6.530145943580513E-004
|
||||
8.88434874395623 1.302169645667025E-003
|
||||
8.88434874395623 6.530783127758144E-004
|
||||
8.88434874395668 1.302158847862220E-003
|
||||
8.88434874395668 9.427001417973822E-004
|
||||
8.88434874395640 1.302190799615811E-003
|
||||
8.88434874395640 6.530041325136093E-004
|
||||
8.88434874395640 6.530072083188557E-004
|
||||
8.88434874395640 1.302192838265611E-003
|
||||
8.88434874395668 9.426907050679528E-004
|
||||
8.88434874395668 1.302156987376307E-003
|
||||
8.88434874395623 6.530747136273464E-004
|
||||
8.88434874395623 1.302166241579405E-003
|
||||
8.88434874395668 6.530155792707758E-004
|
||||
8.88434874395668 1.302181172632301E-003
|
||||
8.88434874395623 1.302187257857663E-003
|
||||
8.88434874395623 9.426972339844496E-004
|
||||
8.88434874395640 1.302160852753267E-003
|
||||
8.88434874395640 6.530835902517461E-004
|
||||
9.24899933233797 1.489181120579416E-003
|
||||
9.24899933233748 1.489190512089964E-003
|
||||
9.24899933233797 1.489186071259512E-003
|
||||
9.24899933233797 1.489186071263736E-003
|
||||
9.24899933233748 1.489190512089144E-003
|
||||
9.24899933233797 1.489181120582928E-003
|
||||
9.35998436704903 4.970914202191292E-004
|
||||
9.35998436704903 4.970296593562086E-004
|
||||
9.35998436704882 6.163301106957619E-004
|
||||
9.35998436704882 4.970778102649822E-004
|
||||
9.35998436704903 4.970246570336570E-004
|
||||
9.35998436704903 6.163307352459761E-004
|
||||
9.35998436704903 6.163141034198919E-004
|
||||
9.35998436704903 4.970255637830482E-004
|
||||
9.35998436704882 4.970838453999701E-004
|
||||
9.35998436704882 6.163096152219438E-004
|
||||
9.35998436704903 4.970372983025289E-004
|
||||
9.35998436704903 4.970963908840381E-004
|
||||
9.89653615462030 6.866607249162131E-004
|
||||
9.89653615462030 6.866610644737466E-004
|
||||
9.89653615461984 1.052730442618928E-003
|
||||
9.89653615461984 1.052710756958657E-003
|
||||
9.89653615462030 1.052764554776269E-003
|
||||
9.89653615462030 1.052721532354588E-003
|
||||
9.89653615462030 1.052764238979156E-003
|
||||
9.89653615462030 1.052721368973697E-003
|
||||
9.89653615461984 1.052730758425343E-003
|
||||
9.89653615461984 1.052710920384788E-003
|
||||
9.89653615462030 6.866607249169027E-004
|
||||
9.89653615462030 6.866610644728084E-004
|
||||
10.5629992374830 6.329554109365394E-004
|
||||
10.5629992374830 6.329553951943350E-004
|
||||
10.6798245085196 1.676583573707273E-003
|
||||
10.6798245085202 1.676583586632146E-003
|
||||
10.6798245085196 1.676583586637953E-003
|
||||
10.6798245085196 1.676583573713992E-003
|
||||
10.6798245085202 1.676583573720686E-003
|
||||
10.6798245085196 1.676583586645401E-003
|
||||
10.7760832510980 5.094471412478925E-004
|
||||
10.7760832510980 6.163557925256098E-004
|
||||
10.7760832510979 3.865256758705921E-004
|
||||
10.7760832510979 3.453741668522440E-004
|
||||
10.7760832510983 6.163245299109865E-004
|
||||
10.7760832510983 5.094640628778470E-004
|
||||
10.7760832510979 2.920789870024565E-004
|
||||
10.7760832510979 3.499686272034402E-004
|
||||
10.7760832510983 3.453729160060582E-004
|
||||
10.7760832510983 3.865212431360182E-004
|
||||
10.7760832510980 2.920285586468271E-004
|
||||
10.7760832510980 3.500089773080702E-004
|
||||
10.7760832510980 3.500132700951170E-004
|
||||
10.7760832510980 2.920261775889469E-004
|
||||
10.7760832510983 3.865213814580159E-004
|
||||
10.7760832510983 3.453737330968353E-004
|
||||
10.7760832510979 3.499652917689461E-004
|
||||
10.7760832510979 2.920839975714008E-004
|
||||
10.7760832510983 5.094548243724755E-004
|
||||
10.7760832510983 6.163027973410027E-004
|
||||
10.7760832510979 3.453760662529431E-004
|
||||
10.7760832510979 3.865260574334825E-004
|
||||
10.7760832510980 6.163540573164784E-004
|
||||
10.7760832510980 5.094257622383734E-004
|
||||
11.0037193947682 2.603842975594520E-004
|
||||
11.0037193947682 2.603843035100548E-004
|
||||
11.0037193947682 4.509380675443950E-004
|
||||
11.0037193947682 4.509363549816470E-004
|
||||
11.0037193947682 4.509283018842247E-004
|
||||
11.0037193947682 4.509300144319184E-004
|
||||
11.0037193947682 4.509299247343501E-004
|
||||
11.0037193947682 4.509282121876530E-004
|
||||
11.0037193947682 4.509361536045776E-004
|
||||
11.0037193947682 4.509378661650395E-004
|
||||
11.0037193947682 2.603852963064833E-004
|
||||
11.0037193947682 2.603853450426197E-004
|
||||
11.2452697052092 2.912848565745518E-004
|
||||
11.2452697052092 8.496853930845665E-004
|
||||
11.2452697052097 8.496791909718745E-004
|
||||
11.2452697052097 2.912541468373470E-004
|
||||
11.2452697052092 8.496792015719758E-004
|
||||
11.2452697052092 2.912541313955008E-004
|
||||
11.2452697052092 2.912848410041383E-004
|
||||
11.2452697052092 8.496854046447545E-004
|
||||
11.2452697052097 2.912848565563340E-004
|
||||
11.2452697052097 8.496853930996862E-004
|
||||
11.2452697052092 8.496791909874404E-004
|
||||
11.2452697052092 2.912541468411660E-004
|
||||
11.6247041033337 4.882786346220584E-004
|
||||
11.6247041033337 4.882769105892279E-004
|
||||
11.6247041033333 6.162744015302880E-004
|
||||
11.6247041033333 6.162795338204246E-004
|
||||
11.6247041033337 6.162993647668731E-004
|
||||
11.6247041033337 6.163181344899578E-004
|
||||
11.6247041033337 6.162993804646621E-004
|
||||
11.6247041033337 6.163181510722933E-004
|
||||
11.6247041033333 6.162743858314091E-004
|
||||
11.6247041033333 6.162795172374361E-004
|
||||
11.6247041033337 4.882786346259131E-004
|
||||
11.6247041033337 4.882769105789685E-004
|
||||
11.8360304061058 5.460249063708969E-004
|
||||
11.8360304061058 5.460248907859603E-004
|
||||
11.8360304061059 5.460194206457533E-004
|
||||
11.8360304061059 5.460194362324325E-004
|
||||
11.8360304061058 5.460304484876645E-004
|
||||
11.8360304061058 5.460304640705463E-004
|
||||
11.8360304061058 5.460310499834730E-004
|
||||
11.8360304061058 5.460310344004051E-004
|
||||
11.8360304061059 5.460198913601077E-004
|
||||
11.8360304061059 5.460198757732879E-004
|
||||
11.8360304061058 5.460258748882120E-004
|
||||
11.8360304061058 5.460258904734694E-004
|
||||
12.2309649415733 2.519660962486203E-004
|
||||
12.2309649415733 2.519660795667433E-004
|
||||
12.2309649415731 3.260965238907401E-004
|
||||
12.2309649415731 3.260965249029036E-004
|
||||
12.2309649415733 3.260900215038490E-004
|
||||
12.2309649415733 3.260900204925960E-004
|
||||
12.2309649415733 3.260920367582924E-004
|
||||
12.2309649415733 3.260920377704661E-004
|
||||
12.2309649415731 3.260975305870090E-004
|
||||
12.2309649415731 3.260975295742966E-004
|
||||
12.2309649415733 2.519642080382295E-004
|
||||
12.2309649415733 2.519642247193417E-004
|
||||
12.7925137628713 8.282006792117515E-004
|
||||
12.7925137628713 1.743135561257746E-004
|
||||
12.7925137628717 1.743123686724861E-004
|
||||
12.7925137628717 8.282006704581527E-004
|
||||
12.7925137628713 1.743123715302781E-004
|
||||
12.7925137628713 8.282006704586976E-004
|
||||
12.7925137628713 8.282006792169835E-004
|
||||
12.7925137628713 1.743135561241971E-004
|
||||
12.7925137628717 8.282006792205666E-004
|
||||
12.7925137628717 1.743135719343330E-004
|
||||
12.7925137628713 1.743123715315090E-004
|
||||
12.7925137628713 8.282006704602952E-004
|
||||
13.3458295465358 3.260885166828403E-004
|
||||
13.3458295465358 3.260885156710749E-004
|
||||
13.3458295465357 3.211812834970057E-004
|
||||
13.3458295465357 3.211813348508223E-004
|
||||
13.3458295465360 3.260855118569908E-004
|
||||
13.3458295465360 3.260855128683247E-004
|
||||
13.3458295465357 3.134401432580224E-004
|
||||
13.3458295465357 3.134401900502913E-004
|
||||
13.3458295465360 3.211873025655762E-004
|
||||
13.3458295465360 3.211872512153797E-004
|
||||
13.3458295465358 3.134545709319669E-004
|
||||
13.3458295465358 3.134546177302963E-004
|
||||
13.3458295465358 3.134559382362038E-004
|
||||
13.3458295465358 3.134558914380022E-004
|
||||
13.3458295465360 3.211879920924990E-004
|
||||
13.3458295465360 3.211880434422226E-004
|
||||
13.3458295465357 3.134390440703600E-004
|
||||
13.3458295465357 3.134389972779673E-004
|
||||
13.3458295465360 3.260868980453898E-004
|
||||
13.3458295465360 3.260868970334406E-004
|
||||
13.3458295465357 3.211830747993839E-004
|
||||
13.3458295465357 3.211830234466416E-004
|
||||
13.3458295465358 3.260875592912266E-004
|
||||
13.3458295465358 3.260875603025838E-004
|
||||
14.0399765505735 3.102331516910846E-004
|
||||
14.0399765505735 3.102331504771517E-004
|
||||
14.0399765505732 3.260962865536108E-004
|
||||
14.0399765505732 3.260962855408933E-004
|
||||
14.0399765505735 3.260953769378881E-004
|
||||
14.0399765505735 3.260953779509485E-004
|
||||
14.0399765505735 3.260953689893077E-004
|
||||
14.0399765505735 3.260953700023604E-004
|
||||
14.0399765505732 3.260962995749758E-004
|
||||
14.0399765505732 3.260962985622585E-004
|
||||
14.0399765505735 3.102331516912521E-004
|
||||
14.0399765505735 3.102331504773191E-004
|
||||
15.0211718725219 1.911996183795817E-004
|
||||
15.0211718725219 1.911995785880949E-004
|
||||
15.0211718725223 1.912059509983011E-004
|
||||
15.0211718725223 1.912059907917931E-004
|
||||
15.0211718725219 1.912059500146732E-004
|
||||
15.0211718725219 1.912059898081527E-004
|
||||
15.0211718725219 1.911996254207066E-004
|
||||
15.0211718725219 1.911995856292122E-004
|
||||
15.0211718725223 1.911996183801627E-004
|
||||
15.0211718725223 1.911995785886738E-004
|
||||
15.0211718725219 1.912059509985592E-004
|
||||
15.0211718725219 1.912059907920481E-004
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,11 @@
|
|||
|
||||
The file "qlist.dat" contains the phonon wavevectors (q-points) corresponding
|
||||
to a uniform grid centered at Gamma. Only the irreducible wedge of the Brilloiun
|
||||
zone is needed. These q-points can be generated either by running a standard
|
||||
self-consistent calculation using pw.x and reading the irreducible k-points
|
||||
in output, or by running the program kpoints.x.
|
||||
|
||||
The specific file format used in this example is only needed in order to run
|
||||
the whole process automatically using the script "job". Other formats are
|
||||
perfectly legitimate, provided the script "job" is modified accordingly.
|
||||
|
||||
|
|
@ -0,0 +1,40 @@
|
|||
&control
|
||||
calculation='phonon',
|
||||
prefix='mgb2',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
/
|
||||
&system
|
||||
ibrav = 4,
|
||||
celldm(1) = 5.8260252227888,
|
||||
celldm(3) = 1.1420694129095,
|
||||
nat= 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 60.0
|
||||
smearing = 'mp'
|
||||
occupations = 'smearing'
|
||||
degauss = 0.02
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-9
|
||||
/
|
||||
&phonon
|
||||
xqq(1) = XQ1
|
||||
xqq(2) = XQ2
|
||||
xqq(3) = XQ3
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Mg 24.305 Mg.pz-n-vbc.UPF
|
||||
B 10.811 B.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Mg 0.000000000 0.000000000 0.000000000
|
||||
B 0.333333333 0.666666667 0.500000000
|
||||
B 0.666666667 0.333333333 0.500000000
|
||||
K_POINTS AUTOMATIC
|
||||
24 24 24 0 0 0
|
||||
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
--
|
||||
&inputph
|
||||
tr2_ph = 1.0d-14
|
||||
prefix = 'mgb2'
|
||||
amass(1) = 24.305
|
||||
amass(2) = 10.811
|
||||
outdir = './'
|
||||
fildyn = 'mgb2.dyn'
|
||||
fildvscf = 'dvscf'
|
||||
/
|
||||
XQ1 XQ2 XQ3
|
||||
|
|
@ -0,0 +1,37 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
prefix='mgb2',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
etot_conv_thr = 1.0d-5
|
||||
forc_conv_thr = 1.0d-4
|
||||
/
|
||||
&system
|
||||
ibrav = 4,
|
||||
celldm(1) = 5.8260252227888,
|
||||
celldm(3) = 1.1420694129095,
|
||||
nat= 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 60.0
|
||||
smearing = 'mp'
|
||||
occupations = 'smearing'
|
||||
degauss = 0.02
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-9
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Mg 24.305 Mg.pz-n-vbc.UPF
|
||||
B 10.811 B.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Mg 0.000000000 0.000000000 0.000000000
|
||||
B 0.333333333 0.666666667 0.500000000
|
||||
B 0.666666667 0.333333333 0.500000000
|
||||
K_POINTS AUTOMATIC
|
||||
24 24 24 0 0 0
|
||||
|
||||
|
|
@ -0,0 +1,92 @@
|
|||
#!/bin/tcsh
|
||||
#$ -S /bin/tcsh
|
||||
#$ -l qname=parallel.q
|
||||
#$ -l h_rt=4:00:00
|
||||
#$ -o jobtest.out
|
||||
#$ -e jobtest.err
|
||||
#$ -pe orte 16
|
||||
#$ -cwd
|
||||
#$ -j y
|
||||
#$ -R y
|
||||
module load intel/ict/3.2
|
||||
module load ofed/openmpi/intel/1.2.8
|
||||
set NPROC = 16
|
||||
set NPOOL = 16
|
||||
set ESPDIR = /home/giustino/code/espresso-4.0.3
|
||||
set MPIRUN = "mpirun -np $NSLOTS"
|
||||
|
||||
######################################################################
|
||||
#### everything above is machine dependent and should be modified ####
|
||||
#### according to the requirements of your cluster ####
|
||||
#### do not edit below this line ####
|
||||
######################################################################
|
||||
|
||||
set PREFIX = mgb2
|
||||
set PW = "$MPIRUN $ESPDIR/bin/pw.x -npool $NPOOL"
|
||||
set PH = "$MPIRUN $ESPDIR/bin/ph.x -npool $NPOOL"
|
||||
set EPWDIR = $ESPDIR/EPW
|
||||
set PDIR = $ESPDIR/EPW/examples/mgb2/pp
|
||||
set JDIR_ = $ESPDIR/EPW/examples/mgb2/phonons
|
||||
set QLIST = ${JDIR_}/qlist.dat
|
||||
|
||||
set TDIR_ = ${JDIR_}/tmp
|
||||
mkdir $TDIR_
|
||||
|
||||
set NQ = `wc $QLIST`
|
||||
set NQ = `calc $NQ[1] - 1`
|
||||
|
||||
set IQ = 0
|
||||
while ( $IQ < $NQ )
|
||||
|
||||
set IQ = `calc $IQ + 1`
|
||||
set IL = $IQ
|
||||
set LINE = `head -${IL} $QLIST | tail -1`
|
||||
set Q1 = $LINE[6]
|
||||
set Q2 = $LINE[7]
|
||||
set Q3 = $LINE[8]
|
||||
|
||||
set JDIR = ${TDIR_}/q_${IQ}
|
||||
set TDIR = ${JDIR}/tmp
|
||||
|
||||
mkdir $JDIR
|
||||
mkdir $TDIR
|
||||
|
||||
cat ${JDIR_}/inp/nscf.in | sed -e "s/XQ1/$Q1/g" \
|
||||
| sed -e "s/XQ2/$Q2/g" \
|
||||
| sed -e "s/XQ3/$Q3/g" \
|
||||
> $TDIR/nscf.in
|
||||
cat ${JDIR_}/inp/ph.in | sed -e "s/XQ1/$Q1/g" \
|
||||
| sed -e "s/XQ2/$Q2/g" \
|
||||
| sed -e "s/XQ3/$Q3/g" \
|
||||
> $TDIR/ph.in
|
||||
cd $TDIR
|
||||
cp $PDIR/* ./
|
||||
|
||||
$PW < ${JDIR_}/inp/scf.in > $JDIR/scf.out
|
||||
$PW < nscf.in > $JDIR/nscf.out
|
||||
$PH < ph.in > $JDIR/ph.out
|
||||
|
||||
if ( $IQ < 10 ) then
|
||||
set LABEL = 0${IQ}
|
||||
else
|
||||
set LABEL = ${IQ}
|
||||
endif
|
||||
|
||||
if ( $NPROC < 10 ) then
|
||||
set LABEL1 = 1
|
||||
else
|
||||
set LABEL1 = 01
|
||||
endif
|
||||
|
||||
cp ${PREFIX}.dyn ${JDIR_}/save/${PREFIX}.dyn_q${LABEL}
|
||||
cp ${PREFIX}.dvscf${LABEL1} ${JDIR_}/save/${PREFIX}.dvscf_q${LABEL}
|
||||
cp $JDIR/ph.out ${JDIR_}/save/ph.out_q${LABEL}
|
||||
|
||||
cd $JDIR_
|
||||
rm $TDIR/*wf*
|
||||
rm $TDIR/*bar*
|
||||
rm -r $JDIR
|
||||
|
||||
end
|
||||
|
||||
exit
|
||||
|
|
@ -0,0 +1,29 @@
|
|||
k( 1 ) = ( 0.000000000 0.000000000 0.000000000 ), wk = 0.004629630
|
||||
k( 2 ) = ( 0.000000000 0.000000000 0.145933920 ), wk = 0.009259259
|
||||
k( 3 ) = ( 0.000000000 0.000000000 0.291867841 ), wk = 0.009259259
|
||||
k( 4 ) = ( 0.000000000 0.000000000 0.437801761 ), wk = 0.004629630
|
||||
k( 5 ) = ( 0.000000000 0.192450090 0.000000000 ), wk = 0.027777778
|
||||
k( 6 ) = ( 0.000000000 0.192450090 0.145933920 ), wk = 0.055555556
|
||||
k( 7 ) = ( 0.000000000 0.192450090 0.291867841 ), wk = 0.055555556
|
||||
k( 8 ) = ( 0.000000000 0.192450090 0.437801761 ), wk = 0.027777778
|
||||
k( 9 ) = ( 0.000000000 0.384900179 0.000000000 ), wk = 0.027777778
|
||||
k( 10 ) = ( 0.000000000 0.384900179 0.145933920 ), wk = 0.055555556
|
||||
k( 11 ) = ( 0.000000000 0.384900179 0.291867841 ), wk = 0.055555556
|
||||
k( 12 ) = ( 0.000000000 0.384900179 0.437801761 ), wk = 0.027777778
|
||||
k( 13 ) = ( 0.000000000 0.577350269 0.000000000 ), wk = 0.013888889
|
||||
k( 14 ) = ( 0.000000000 0.577350269 0.145933920 ), wk = 0.027777778
|
||||
k( 15 ) = ( 0.000000000 0.577350269 0.291867841 ), wk = 0.027777778
|
||||
k( 16 ) = ( 0.000000000 0.577350269 0.437801761 ), wk = 0.013888889
|
||||
k( 17 ) = ( 0.166666667 0.288675135 0.000000000 ), wk = 0.027777778
|
||||
k( 18 ) = ( 0.166666667 0.288675135 0.145933920 ), wk = 0.055555556
|
||||
k( 19 ) = ( 0.166666667 0.288675135 0.291867841 ), wk = 0.055555556
|
||||
k( 20 ) = ( 0.166666667 0.288675135 0.437801761 ), wk = 0.027777778
|
||||
k( 21 ) = ( 0.166666667 0.481125224 0.000000000 ), wk = 0.055555556
|
||||
k( 22 ) = ( 0.166666667 0.481125224 0.145933920 ), wk = 0.111111111
|
||||
k( 23 ) = ( 0.166666667 0.481125224 0.291867841 ), wk = 0.111111111
|
||||
k( 24 ) = ( 0.166666667 0.481125224 0.437801761 ), wk = 0.055555556
|
||||
k( 25 ) = ( 0.333333333 0.577350269 0.000000000 ), wk = 0.009259259
|
||||
k( 26 ) = ( 0.333333333 0.577350269 0.145933920 ), wk = 0.018518519
|
||||
k( 27 ) = ( 0.333333333 0.577350269 0.291867841 ), wk = 0.018518519
|
||||
k( 28 ) = ( 0.333333333 0.577350269 0.437801761 ), wk = 0.009259259
|
||||
6x6x6: 28 points cart. coord. in units 2pi/a_0
|
||||
|
|
@ -0,0 +1,334 @@
|
|||
<PP_INFO>
|
||||
Generated using ld1 code
|
||||
Author: P. Giannozzi (?) Generation date: unknown
|
||||
Info: B LDA 2s2 2p1 VonBarth-Car, l=1 local
|
||||
0 The Pseudo was generated with a Non-Relativistic Calculation
|
||||
0.00000000000E+00 Local Potential cutoff radius
|
||||
nl pn l occ Rcut Rcut US E pseu
|
||||
2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
|
||||
2P 0 1 1.00 0.00000000000 0.00000000000 0.00000000000
|
||||
</PP_INFO>
|
||||
|
||||
|
||||
<PP_HEADER>
|
||||
0 Version Number
|
||||
B Element
|
||||
NC Norm - Conserving pseudopotential
|
||||
F Nonlinear Core Correction
|
||||
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
|
||||
3.00000000000 Z valence
|
||||
0.00000000000 Total energy
|
||||
0.0000000 0.0000000 Suggested cutoff for wfc and rho
|
||||
0 Max angular momentum component
|
||||
157 Number of points in mesh
|
||||
2 1 Number of Wavefunctions, Number of Projectors
|
||||
Wavefunctions nl l occ
|
||||
2S 0 2.00
|
||||
2P 1 1.00
|
||||
</PP_HEADER>
|
||||
|
||||
|
||||
<PP_MESH>
|
||||
<PP_R>
|
||||
3.66312777775E-03 3.89937922172E-03 4.15086757474E-03 4.41857553301E-03
|
||||
4.70354917120E-03 5.00690202999E-03 5.32981946727E-03 5.67356328994E-03
|
||||
6.03947668446E-03 6.42898946538E-03 6.84362366233E-03 7.28499946747E-03
|
||||
7.75484156634E-03 8.25498587716E-03 8.78738672468E-03 9.35412447679E-03
|
||||
9.95741367357E-03 1.05996116807E-02 1.12832279008E-02 1.20109335791E-02
|
||||
1.27855722413E-02 1.36101708050E-02 1.44879514069E-02 1.54223439937E-02
|
||||
1.64169997248E-02 1.74758052391E-02 1.86028978421E-02 1.98026816728E-02
|
||||
2.10798449124E-02 2.24393781041E-02 2.38865936533E-02 2.54271465864E-02
|
||||
2.70670566473E-02 2.88127318203E-02 3.06709933690E-02 3.26491024908E-02
|
||||
3.47547886901E-02 3.69962799815E-02 3.93823350408E-02 4.19222774302E-02
|
||||
4.46260320297E-02 4.75041638191E-02 5.05679191609E-02 5.38292697458E-02
|
||||
5.73009593720E-02 6.09965537422E-02 6.49304934717E-02 6.91181505154E-02
|
||||
7.35758882343E-02 7.83211253354E-02 8.33724039357E-02 8.87494620162E-02
|
||||
9.44733105482E-02 1.00566315594E-01 1.07052285704E-01 1.13956564946E-01
|
||||
1.21306131943E-01 1.29129705286E-01 1.37457855758E-01 1.46323125789E-01
|
||||
1.55760156614E-01 1.65805823636E-01 1.76499380517E-01 1.87882612563E-01
|
||||
2.00000000000E-01 2.12898891784E-01 2.26629690613E-01 2.41246049884E-01
|
||||
2.56805083338E-01 2.73367588235E-01 2.90998282924E-01 3.09766059727E-01
|
||||
3.29744254140E-01 3.51010931392E-01 3.73649191486E-01 3.97747493916E-01
|
||||
4.23400003323E-01 4.50706957443E-01 4.79775058793E-01 5.10717891613E-01
|
||||
5.43656365692E-01 5.78719188834E-01 6.16043369784E-01 6.55774753588E-01
|
||||
6.98068591492E-01 7.43090147588E-01 7.91015344584E-01 8.42031451229E-01
|
||||
8.96337814068E-01 9.54146636394E-01 1.01568380744E+00 1.08118978503E+00
|
||||
1.15092053520E+00 1.22514853238E+00 1.30416382407E+00 1.38827516424E+00
|
||||
1.47781121979E+00 1.57312185479E+00 1.67457949763E+00 1.78258059624E+00
|
||||
1.89754716727E+00 2.01992844510E+00 2.15020263722E+00 2.28887879287E+00
|
||||
2.43649879214E+00 2.59363946339E+00 2.76091483721E+00 2.93897854576E+00
|
||||
3.12852637684E+00 3.33029899272E+00 3.54508482429E+00 3.77372315185E+00
|
||||
4.01710738464E+00 4.27618855182E+00 4.55197901871E+00 4.84555644252E+00
|
||||
5.15806798344E+00 5.49073478709E+00 5.84485675625E+00 6.22181763019E+00
|
||||
6.62309039174E+00 7.05024302292E+00 7.50494463192E+00 7.98897197516E+00
|
||||
8.50421640001E+00 9.05269123525E+00 9.63653965822E+00 1.02580430693E+01
|
||||
1.09196300066E+01 1.16238856355E+01 1.23735618501E+01 1.31715880265E+01
|
||||
1.40210824693E+01 1.49253645966E+01 1.58879679105E+01 1.69126538041E+01
|
||||
1.80034262601E+01 1.91645474954E+01 2.04005546165E+01 2.17162773482E+01
|
||||
2.31168569054E+01 2.46077660834E+01 2.61948306422E+01 2.78842520709E+01
|
||||
2.96826318205E+01 3.15969970990E+01 3.36348283304E+01 3.58040883843E+01
|
||||
3.81132536917E+01 4.05713473662E+01 4.31879744621E+01 4.59733595068E+01
|
||||
4.89383864528E+01 5.20946412074E+01 5.54544569046E+01 5.90309620973E+01
|
||||
6.28381320571E+01
|
||||
</PP_R>
|
||||
<PP_RAB>
|
||||
2.28945486109E-04 2.43711201357E-04 2.59429223421E-04 2.76160970813E-04
|
||||
2.93971823200E-04 3.12931376875E-04 3.33113716704E-04 3.54597705621E-04
|
||||
3.77467292779E-04 4.01811841586E-04 4.27726478896E-04 4.55312466717E-04
|
||||
4.84677597897E-04 5.15936617322E-04 5.49211670293E-04 5.84632779799E-04
|
||||
6.22338354598E-04 6.62475730042E-04 7.05201743797E-04 7.50683348691E-04
|
||||
7.99098265084E-04 8.50635675313E-04 9.05496962928E-04 9.63896499604E-04
|
||||
1.02606248280E-03 1.09223782744E-03 1.16268111513E-03 1.23766760455E-03
|
||||
1.31749030702E-03 1.40246113150E-03 1.49291210333E-03 1.58919666165E-03
|
||||
1.69169104046E-03 1.80079573877E-03 1.91693708556E-03 2.04056890567E-03
|
||||
2.17217429313E-03 2.31226749884E-03 2.46139594005E-03 2.62014233939E-03
|
||||
2.78912700186E-03 2.96901023869E-03 3.16049494756E-03 3.36432935911E-03
|
||||
3.58130996075E-03 3.81228460889E-03 4.05815584198E-03 4.31988440721E-03
|
||||
4.59849301464E-03 4.89507033346E-03 5.21077524598E-03 5.54684137601E-03
|
||||
5.90458190926E-03 6.28539472464E-03 6.69076785649E-03 7.12228530914E-03
|
||||
7.58163324641E-03 8.07060658035E-03 8.59111598489E-03 9.14519536183E-03
|
||||
9.73500978839E-03 1.03628639773E-02 1.10312112823E-02 1.17426632852E-02
|
||||
1.25000000000E-02 1.33061807365E-02 1.41643556633E-02 1.50778781178E-02
|
||||
1.60503177086E-02 1.70854742647E-02 1.81873926827E-02 1.93603787329E-02
|
||||
2.06090158838E-02 2.19381832120E-02 2.33530744679E-02 2.48592183698E-02
|
||||
2.64625002077E-02 2.81691848402E-02 2.99859411746E-02 3.19198682258E-02
|
||||
3.39785228557E-02 3.61699493021E-02 3.85027106115E-02 4.09859220992E-02
|
||||
4.36292869683E-02 4.64431342243E-02 4.94384590365E-02 5.26269657018E-02
|
||||
5.60211133792E-02 5.96341647746E-02 6.34802379648E-02 6.75743615643E-02
|
||||
7.19325334501E-02 7.65717832735E-02 8.15102390041E-02 8.67671977650E-02
|
||||
9.23632012366E-02 9.83201159243E-02 1.04661218602E-01 1.11411287265E-01
|
||||
1.18596697954E-01 1.26245527819E-01 1.34387664826E-01 1.43054924554E-01
|
||||
1.52281174509E-01 1.62102466462E-01 1.72557177326E-01 1.83686159110E-01
|
||||
1.95532898552E-01 2.08143687045E-01 2.21567801518E-01 2.35857696991E-01
|
||||
2.51069211540E-01 2.67261784489E-01 2.84498688669E-01 3.02847277658E-01
|
||||
3.22379248965E-01 3.43170924193E-01 3.65303547265E-01 3.88863601887E-01
|
||||
4.13943149484E-01 4.40640188932E-01 4.69059039495E-01 4.99310748448E-01
|
||||
5.31513525001E-01 5.65793202203E-01 6.02283728639E-01 6.41127691832E-01
|
||||
6.82476875414E-01 7.26492852218E-01 7.73347615630E-01 8.23224251655E-01
|
||||
8.76317654334E-01 9.32835287290E-01 9.92997994403E-01 1.05704086276E+00
|
||||
1.12521414126E+00 1.19778421846E+00 1.27503466353E+00 1.35726733426E+00
|
||||
1.44480355659E+00 1.53798538021E+00 1.63717691514E+00 1.74276575443E+00
|
||||
1.85516448878E+00 1.97481231869E+00 2.10217677065E+00 2.23775552402E+00
|
||||
2.38207835573E+00 2.53570921039E+00 2.69924840388E+00 2.87333496918E+00
|
||||
3.05864915330E+00 3.25591507546E+00 3.46590355654E+00 3.68943513108E+00
|
||||
3.92738325357E+00
|
||||
</PP_RAB>
|
||||
</PP_MESH>
|
||||
|
||||
|
||||
<PP_LOCAL>
|
||||
-2.36523898299E+01 -2.36522808445E+01 -2.36521573486E+01 -2.36520174106E+01
|
||||
-2.36518588415E+01 -2.36516791610E+01 -2.36514755586E+01 -2.36512448498E+01
|
||||
-2.36509834265E+01 -2.36506871999E+01 -2.36503515375E+01 -2.36499711904E+01
|
||||
-2.36495402112E+01 -2.36490518611E+01 -2.36484985053E+01 -2.36478714931E+01
|
||||
-2.36471610236E+01 -2.36463559928E+01 -2.36454438202E+01 -2.36444102535E+01
|
||||
-2.36432391463E+01 -2.36419122072E+01 -2.36404087156E+01 -2.36387052000E+01
|
||||
-2.36367750740E+01 -2.36345882243E+01 -2.36321105452E+01 -2.36293034114E+01
|
||||
-2.36261230826E+01 -2.36225200304E+01 -2.36184381778E+01 -2.36138140399E+01
|
||||
-2.36085757545E+01 -2.36026419885E+01 -2.35959207035E+01 -2.35883077662E+01
|
||||
-2.35796853829E+01 -2.35699203390E+01 -2.35588620192E+01 -2.35463401863E+01
|
||||
-2.35321624900E+01 -2.35161116793E+01 -2.34979424858E+01 -2.34773781498E+01
|
||||
-2.34541065535E+01 -2.34277759318E+01 -2.33979901275E+01 -2.33643033623E+01
|
||||
-2.33262145008E+01 -2.32831607893E+01 -2.32345110649E+01 -2.31795584454E+01
|
||||
-2.31175125324E+01 -2.30474911905E+01 -2.29685120062E+01 -2.28794835800E+01
|
||||
-2.27791968752E+01 -2.26663169303E+01 -2.25393753505E+01 -2.23967641228E+01
|
||||
-2.22367314645E+01 -2.20573805984E+01 -2.18566725776E+01 -2.16324345293E+01
|
||||
-2.13823749641E+01 -2.11041080841E+01 -2.07951892946E+01 -2.04531643523E+01
|
||||
-2.00756347072E+01 -1.96603415437E+01 -1.92052707023E+01 -1.87087799294E+01
|
||||
-1.81697486157E+01 -1.75877481755E+01 -1.69632283300E+01 -1.62977106926E+01
|
||||
-1.55939762216E+01 -1.48562275369E+01 -1.40902013400E+01 -1.33032012284E+01
|
||||
-1.25040185708E+01 -1.17027108287E+01 -1.09102150656E+01 -1.01377914089E+01
|
||||
-9.39631777714E+00 -8.69549171355E+00 -8.04303246202E+00 -7.44400699318E+00
|
||||
-6.90041469052E+00 -6.41114401779E+00 -5.97235390963E+00 -5.57823906231E+00
|
||||
-5.22203522172E+00 -4.89704522208E+00 -4.59745586223E+00 -4.31878528482E+00
|
||||
-4.05792854936E+00 -3.81290028295E+00 -3.58244736177E+00 -3.36569367966E+00
|
||||
-3.16190541033E+00 -2.97038203258E+00 -2.79042987290E+00 -2.62136984304E+00
|
||||
-2.46254980868E+00 -2.31335158014E+00 -2.17319270919E+00 -2.04152562062E+00
|
||||
-1.91783583619E+00 -1.80164003686E+00 -1.69248418511E+00 -1.58994175210E+00
|
||||
-1.49361205104E+00 -1.40311867152E+00 -1.31810800870E+00 -1.23824788157E+00
|
||||
-1.16322623495E+00 -1.09274992012E+00 -1.02654354935E+00 -9.64348419806E-01
|
||||
-9.05921502670E-01 -8.51034493491E-01 -7.99472920091E-01 -7.51035304499E-01
|
||||
-7.05532375680E-01 -6.62786329952E-01 -6.22630136211E-01 -5.84906883258E-01
|
||||
-5.49469166662E-01 -5.16178512776E-01 -4.84904837645E-01 -4.55525938705E-01
|
||||
-4.27927017270E-01 -4.02000229954E-01 -3.77644267273E-01 -3.54763957773E-01
|
||||
-3.33269896147E-01 -3.13078093883E-01 -2.94109651075E-01 -2.76290448119E-01
|
||||
-2.59550856094E-01 -2.43825464679E-01 -2.29052826566E-01 -2.15175217350E-01
|
||||
-2.02138409973E-01 -1.89891462825E-01 -1.78386520694E-01 -1.67578627770E-01
|
||||
-1.57425551975E-01 -1.47887619946E-01 -1.38927562006E-01 -1.30510366533E-01
|
||||
-1.22603143154E-01 -1.15174994221E-01 -1.08196894080E-01 -1.01641575655E-01
|
||||
-9.54834238953E-02
|
||||
</PP_LOCAL>
|
||||
|
||||
|
||||
<PP_NONLOCAL>
|
||||
<PP_BETA>
|
||||
1 0 Beta L
|
||||
128
|
||||
3.73498721300E-02 3.97586916257E-02 4.23228565008E-02 4.50523902530E-02
|
||||
4.79579490409E-02 5.10508837700E-02 5.43432804193E-02 5.78479949853E-02
|
||||
6.15787202124E-02 6.55500280523E-02 6.97774238047E-02 7.42774158747E-02
|
||||
7.90675810612E-02 8.41666172806E-02 8.95944356166E-02 9.53722235451E-02
|
||||
1.01522531174E-01 1.08069360285E-01 1.15038255942E-01 1.22456400352E-01
|
||||
1.30352732631E-01 1.38758042044E-01 1.47705086180E-01 1.57228737433E-01
|
||||
1.67366093047E-01 1.78156623770E-01 1.89642324017E-01 2.01867874198E-01
|
||||
2.14880793591E-01 2.28731641748E-01 2.43474170164E-01 2.59165553169E-01
|
||||
2.75866574745E-01 2.93641854931E-01 3.12560066821E-01 3.32694193870E-01
|
||||
3.54121764205E-01 3.76925100829E-01 4.01191608599E-01 4.27014064743E-01
|
||||
4.54490833321E-01 4.83726210737E-01 5.14830612325E-01 5.47921023506E-01
|
||||
5.83121093301E-01 6.20561383054E-01 6.60379598565E-01 7.02720820476E-01
|
||||
7.47737380269E-01 7.95589034508E-01 8.46442535594E-01 9.00471631734E-01
|
||||
9.57855994614E-01 1.01878069379E+00 1.08343451752E+00 1.15200802759E+00
|
||||
1.22469087788E+00 1.30166800301E+00 1.38311452744E+00 1.46918893561E+00
|
||||
1.56002435128E+00 1.65571658636E+00 1.75630897926E+00 1.86177286555E+00
|
||||
1.97198223245E+00 2.08668215332E+00 2.20544896267E+00 2.32764123028E+00
|
||||
2.45234057834E+00 2.57828156895E+00 2.70377131389E+00 2.82660138711E+00
|
||||
2.94395611171E+00 3.05232914677E+00 3.14746016123E+00 3.22431580030E+00
|
||||
3.27714541973E+00 3.29964780687E+00 3.28529005312E+00 3.22781887623E+00
|
||||
3.12197778123E+00 2.96441668773E+00 2.75470871870E+00 2.49631608185E+00
|
||||
2.19726274840E+00 1.87022270991E+00 1.53176422942E+00 1.20063692178E+00
|
||||
8.95255291417E-01 6.30859083598E-01 4.17077271494E-01 2.56640383548E-01
|
||||
1.45684258636E-01 7.55444848129E-02 3.53926899440E-02 1.47969509076E-02
|
||||
5.44400166583E-03 1.73498989304E-03 4.70482369602E-04 1.06378846260E-04
|
||||
1.95998799424E-05 2.86698453763E-06 3.23258720420E-07 2.71706916066E-08
|
||||
1.63914811600E-09 6.79920617840E-11 1.84714086714E-12 3.11531079822E-14
|
||||
2.49261891128E-16 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
</PP_BETA>
|
||||
<PP_DIJ>
|
||||
1 Number of nonzero Dij
|
||||
1 1 2.03126814412E+00
|
||||
</PP_DIJ>
|
||||
</PP_NONLOCAL>
|
||||
|
||||
|
||||
<PP_PSWFC>
|
||||
2S 0 2.00 Wavefunction
|
||||
9.33461780000E-04 9.93670870000E-04 1.05776430000E-03 1.12599300000E-03
|
||||
1.19862380000E-03 1.27594100000E-03 1.35824740000E-03 1.44586520000E-03
|
||||
1.53913770000E-03 1.63843040000E-03 1.74413240000E-03 1.85665820000E-03
|
||||
1.97644940000E-03 2.10397610000E-03 2.23973930000E-03 2.38427260000E-03
|
||||
2.53814450000E-03 2.70196080000E-03 2.87636710000E-03 3.06205140000E-03
|
||||
3.25974740000E-03 3.47023720000E-03 3.69435470000E-03 3.93298980000E-03
|
||||
4.18709180000E-03 4.45767390000E-03 4.74581790000E-03 5.05267940000E-03
|
||||
5.37949300000E-03 5.72757900000E-03 6.09834920000E-03 6.49331510000E-03
|
||||
6.91409550000E-03 7.36242570000E-03 7.84016720000E-03 8.34931930000E-03
|
||||
8.89203120000E-03 9.47061580000E-03 1.00875660000E-02 1.07455730000E-02
|
||||
1.14475450000E-02 1.21966320000E-02 1.29962500000E-02 1.38501160000E-02
|
||||
1.47622790000E-02 1.57371610000E-02 1.67796050000E-02 1.78949320000E-02
|
||||
1.90890000000E-02 2.03682840000E-02 2.17399570000E-02 2.32120020000E-02
|
||||
2.47933210000E-02 2.64938880000E-02 2.83249090000E-02 3.02990200000E-02
|
||||
3.24305210000E-02 3.47356480000E-02 3.72328940000E-02 3.99433850000E-02
|
||||
4.28913290000E-02 4.61045280000E-02 4.96149840000E-02 5.34596030000E-02
|
||||
5.76809960000E-02 6.23284080000E-02 6.74587590000E-02 7.31378050000E-02
|
||||
7.94414110000E-02 8.64569010000E-02 9.42844370000E-02 1.03038350000E-01
|
||||
1.12848250000E-01 1.23859810000E-01 1.36234830000E-01 1.50150270000E-01
|
||||
1.65795780000E-01 1.83369070000E-01 2.03068400000E-01 2.25081650000E-01
|
||||
2.49571040000E-01 2.76653510000E-01 3.06376700000E-01 3.38691790000E-01
|
||||
3.73425480000E-01 4.10254580000E-01 4.48687980000E-01 4.88061220000E-01
|
||||
5.27547870000E-01 5.66190240000E-01 6.02947830000E-01 6.36758290000E-01
|
||||
6.66602320000E-01 6.91562820000E-01 7.10870730000E-01 7.23933970000E-01
|
||||
7.30350510000E-01 7.29909820000E-01 7.22587620000E-01 7.08537370000E-01
|
||||
6.88079820000E-01 6.61690170000E-01 6.29982080000E-01 5.93687940000E-01
|
||||
5.53635470000E-01 5.10721200000E-01 4.65881660000E-01 4.20063250000E-01
|
||||
3.74191920000E-01 3.29143580000E-01 2.85716570000E-01 2.44607300000E-01
|
||||
2.06390350000E-01 1.71504070000E-01 1.40242820000E-01 1.12756260000E-01
|
||||
8.90560250000E-02 6.90291460000E-02 5.24573330000E-02 3.90404570000E-02
|
||||
2.84223340000E-02 2.02167190000E-02 1.40314970000E-02 9.48943010000E-03
|
||||
6.24425480000E-03 3.99158530000E-03 2.47462570000E-03 1.48524940000E-03
|
||||
8.61368280000E-04 4.81720250000E-04 2.59222400000E-04 1.33908960000E-04
|
||||
6.62400130000E-05 3.12921290000E-05 1.40756700000E-05 6.00785080000E-06
|
||||
2.42651920000E-06 9.24195070000E-07 3.30657470000E-07 1.10671680000E-07
|
||||
3.45108190000E-08 1.00244430000E-08 2.88155320000E-09 7.62814630000E-10
|
||||
1.84981750000E-10 4.08600570000E-11 8.17172170000E-12 1.47024040000E-12
|
||||
2.36352100000E-13 3.37032670000E-14 4.23026490000E-15 4.63523000000E-16
|
||||
4.39519100000E-17 3.57302590000E-18 2.46566760000E-19 1.42916630000E-20
|
||||
6.88010140000E-22
|
||||
2P 1 1.00 Wavefunction
|
||||
2.41863100000E-05 2.74065800000E-05 3.10555970000E-05 3.51904380000E-05
|
||||
3.98757810000E-05 4.51849110000E-05 5.12008670000E-05 5.80177400000E-05
|
||||
6.57421430000E-05 7.44948760000E-05 8.44128150000E-05 9.56510450000E-05
|
||||
1.08385290000E-04 1.22814630000E-04 1.39164660000E-04 1.57690940000E-04
|
||||
1.78683040000E-04 2.02469000000E-04 2.29420500000E-04 2.59958570000E-04
|
||||
2.94560210000E-04 3.33765760000E-04 3.78187300000E-04 4.28518140000E-04
|
||||
4.85543570000E-04 5.50153030000E-04 6.23353800000E-04 7.06286600000E-04
|
||||
8.00243100000E-04 9.06685780000E-04 1.02727040000E-03 1.16387110000E-03
|
||||
1.31860930000E-03 1.49388560000E-03 1.69241620000E-03 1.91727360000E-03
|
||||
2.17193290000E-03 2.46032330000E-03 2.78688600000E-03 3.15663960000E-03
|
||||
3.57525280000E-03 4.04912600000E-03 4.58548220000E-03 5.19246800000E-03
|
||||
5.87926640000E-03 6.65622100000E-03 7.53497330000E-03 8.52861360000E-03
|
||||
9.65184570000E-03 1.09211660000E-02 1.23550580000E-02 1.39741980000E-02
|
||||
1.58016750000E-02 1.78632190000E-02 2.01874400000E-02 2.28060620000E-02
|
||||
2.57541560000E-02 2.90703600000E-02 3.27970620000E-02 3.69805560000E-02
|
||||
4.16711170000E-02 4.69230050000E-02 5.27943350000E-02 5.93468130000E-02
|
||||
6.66452610000E-02 7.47569160000E-02 8.37504420000E-02 9.36946070000E-02
|
||||
1.04656580000E-01 1.16699840000E-01 1.29881620000E-01 1.44249960000E-01
|
||||
1.59840460000E-01 1.76672640000E-01 1.94746340000E-01 2.14038210000E-01
|
||||
2.34498650000E-01 2.56049480000E-01 2.78582870000E-01 3.01961580000E-01
|
||||
3.26020960000E-01 3.50572590000E-01 3.75409380000E-01 4.00311540000E-01
|
||||
4.25052600000E-01 4.49404530000E-01 4.73140910000E-01 4.96037610000E-01
|
||||
5.17870690000E-01 5.38412370000E-01 5.57426380000E-01 5.74664690000E-01
|
||||
5.89867400000E-01 6.02767100000E-01 6.13097690000E-01 6.20606570000E-01
|
||||
6.25067970000E-01 6.26295360000E-01 6.24151240000E-01 6.18553780000E-01
|
||||
6.09480390000E-01 5.96969050000E-01 5.81117850000E-01 5.62083370000E-01
|
||||
5.40078040000E-01 5.15366740000E-01 4.88262570000E-01 4.59121850000E-01
|
||||
4.28338160000E-01 3.96335290000E-01 3.63559030000E-01 3.30467460000E-01
|
||||
2.97519980000E-01 2.65165210000E-01 2.33828180000E-01 2.03897490000E-01
|
||||
1.75713220000E-01 1.49556390000E-01 1.25640920000E-01 1.04108650000E-01
|
||||
8.50278830000E-02 6.83955570000E-02 5.41429650000E-02 4.21444350000E-02
|
||||
3.22283320000E-02 2.41895050000E-02 1.78022250000E-02 1.28327020000E-02
|
||||
9.05035090000E-03 6.23717970000E-03 4.19488240000E-03 2.74947210000E-03
|
||||
1.75353850000E-03 1.08640590000E-03 6.52613600000E-04 3.79254610000E-04
|
||||
2.12943260000E-04 1.15277480000E-04 6.00248740000E-05 2.99859350000E-05
|
||||
1.43329610000E-05 6.53736990000E-06 2.83933290000E-06 1.17793820000E-06
|
||||
4.85743080000E-07 1.88913840000E-07 6.90300880000E-08 2.36031090000E-08
|
||||
7.51937940000E-09 2.22168590000E-09 6.05827760000E-10 1.51678290000E-10
|
||||
3.46738730000E-11 7.19496280000E-12 1.34672920000E-12 2.25871190000E-13
|
||||
3.37044510000E-14
|
||||
</PP_PSWFC>
|
||||
|
||||
|
||||
<PP_RHOATOM>
|
||||
1.74328676703E-06 1.97551471640E-06 2.23869507881E-06 2.53695883902E-06
|
||||
2.87498810576E-06 3.25809254714E-06 3.69229352800E-06 4.18441841130E-06
|
||||
4.74221174849E-06 5.37445783784E-06 6.09112118080E-06 6.90350846566E-06
|
||||
7.82445183261E-06 8.86851429208E-06 1.00522310665E-05 1.13943780948E-05
|
||||
1.29162826345E-05 1.46421780254E-05 1.65996091537E-05 1.88198960106E-05
|
||||
2.13386719409E-05 2.41964920311E-05 2.74395389327E-05 3.11204453301E-05
|
||||
3.52992280416E-05 4.00443815539E-05 4.54341450399E-05 5.15579789997E-05
|
||||
5.85182788932E-05 6.64324015061E-05 7.54350104050E-05 8.56808779132E-05
|
||||
9.73481636523E-05 1.10642318562E-04 1.25800716042E-04 1.43098203604E-04
|
||||
1.62853730246E-04 1.85438318003E-04 2.11284709186E-04 2.40899051761E-04
|
||||
2.74875005638E-04 3.13911085651E-04 3.58831675132E-04 4.10613150358E-04
|
||||
4.70415535950E-04 5.39621750681E-04 6.19886110544E-04 7.13194432507E-04
|
||||
8.21937967417E-04 9.49005853009E-04 1.09789891891E-03 1.27287228344E-03
|
||||
1.47911046522E-03 1.72294679576E-03 2.01213367347E-03 2.35617768987E-03
|
||||
2.76675393594E-03 3.25821631449E-03 3.84822406706E-03 4.55850953259E-03
|
||||
5.41581419880E-03 6.45302340244E-03 7.71053508273E-03 9.23790251909E-03
|
||||
1.10957854129E-02 1.33582573775E-02 1.61155048668E-02 1.94769564213E-02
|
||||
2.35748753006E-02 2.85684441171E-02 3.46483453346E-02 4.20418541014E-02
|
||||
5.10184277091E-02 6.18957267910E-02 7.50459947537E-02 9.09025625021E-02
|
||||
1.09966098183E-01 1.32809767874E-01 1.60081965615E-01 1.92504294130E-01
|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
1.13599001721E-27
|
||||
</PP_RHOATOM>
|
||||
|
|
@ -0,0 +1,444 @@
|
|||
<PP_INFO>
|
||||
Generated using ld1 code
|
||||
Author: Stefano de Gironcoli Generation date: before 1998
|
||||
Info: Mg LDA 3s2 3p0 VonBarth-Car, l=2 local, core correction
|
||||
0 The Pseudo was generated with a Non-Relativistic Calculation
|
||||
0.00000000000E+00 Local Potential cutoff radius
|
||||
nl pn l occ Rcut Rcut US E pseu
|
||||
3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
|
||||
3P 0 1 0.00 0.00000000000 0.00000000000 0.00000000000
|
||||
</PP_INFO>
|
||||
|
||||
|
||||
<PP_HEADER>
|
||||
0 Version Number
|
||||
Mg Element
|
||||
NC Norm - Conserving pseudopotential
|
||||
T Nonlinear Core Correction
|
||||
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
|
||||
2.00000000000 Z valence
|
||||
0.00000000000 Total energy
|
||||
0.0000000 0.0000000 Suggested cutoff for wfc and rho
|
||||
1 Max angular momentum component
|
||||
171 Number of points in mesh
|
||||
2 2 Number of Wavefunctions, Number of Projectors
|
||||
Wavefunctions nl l occ
|
||||
3S 0 2.00
|
||||
3P 1 0.00
|
||||
</PP_HEADER>
|
||||
|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
</PP_RAB>
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||||
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||||
|
||||
|
||||
<PP_NLCC>
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||||
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||||
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||||
<PP_LOCAL>
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|
||||
-2.46565090434E+00 -2.46590559014E+00 -2.46619414324E+00 -2.46652106060E+00
|
||||
-2.46689143445E+00 -2.46731103048E+00 -2.46778637630E+00 -2.46832486121E+00
|
||||
-2.46893484883E+00 -2.46962580410E+00 -2.47040843648E+00 -2.47129486120E+00
|
||||
-2.47229878067E+00 -2.47343568854E+00 -2.47472309880E+00 -2.47618080270E+00
|
||||
-2.47783115657E+00 -2.47969940358E+00 -2.48181403274E+00 -2.48420717873E+00
|
||||
-2.48691506571E+00 -2.48997849878E+00 -2.49344340596E+00 -2.49736143350E+00
|
||||
-2.50179059632E+00 -2.50679598452E+00 -2.51245052477E+00 -2.51883579382E+00
|
||||
-2.52604287731E+00 -2.53417326360E+00 -2.54333975620E+00 -2.55366738107E+00
|
||||
-2.56529425572E+00 -2.57837237461E+00 -2.59306825026E+00 -2.60956332999E+00
|
||||
-2.62805408509E+00 -2.64875164018E+00 -2.67188077687E+00 -2.69767810556E+00
|
||||
-2.72638915408E+00 -2.75826407179E+00 -2.79355159477E+00 -2.83249086673E+00
|
||||
-2.87530066575E+00 -2.92216555984E+00 -2.97321851732E+00 -3.02851955120E+00
|
||||
-3.08803010422E+00 -3.15158311641E+00 -3.21884909647E+00 -3.28929908332E+00
|
||||
-3.36216617190E+00 -3.43640831043E+00 -3.51067634559E+00 -3.58329272964E+00
|
||||
-3.65224775201E+00 -3.71522133317E+00 -3.76963888204E+00 -3.81276887379E+00
|
||||
-3.84186695266E+00 -3.85436584388E+00 -3.84810182381E+00 -3.82155731372E+00
|
||||
-3.77408688414E+00 -3.70608367972E+00 -3.61903956589E+00 -3.51546028128E+00
|
||||
-3.39862018837E+00 -3.27217902568E+00 -3.13972734403E+00 -3.00436240531E+00
|
||||
-2.86840328305E+00 -2.73332001832E+00 -2.59988162692E+00 -2.46844825388E+00
|
||||
-2.33928292206E+00 -2.21276641802E+00 -2.08946043777E+00 -1.97004137255E+00
|
||||
-1.85517526919E+00 -1.74540445911E+00 -1.64108390382E+00 -1.54237046973E+00
|
||||
-1.44924931595E+00 -1.36157806922E+00 -1.27913341031E+00 -1.20165041332E+00
|
||||
-1.12885045416E+00 -1.06045787968E+00 -9.96208180833E-01 -9.35851008838E-01
|
||||
-8.79150666265E-01 -8.25885620415E-01 -7.75847740231E-01 -7.28841501928E-01
|
||||
-6.84683227632E-01 -6.43200367927E-01 -6.04230827637E-01 -5.67622332437E-01
|
||||
-5.33231833836E-01 -5.00924950213E-01 -4.70575441719E-01 -4.42064716990E-01
|
||||
-4.15281369750E-01 -3.90120743486E-01 -3.66484522505E-01 -3.44280347760E-01
|
||||
-3.23421455956E-01 -3.03826340519E-01 -2.85418433111E-01 -2.68125804432E-01
|
||||
-2.51880883161E-01 -2.36620191914E-01 -2.22284099210E-01 -2.08816586453E-01
|
||||
-1.96165029046E-01 -1.84279990753E-01 -1.73115030529E-01 -1.62626521048E-01
|
||||
-1.52773478232E-01 -1.43517401103E-01 -1.34822121337E-01 -1.26653661940E-01
|
||||
-1.18980104480E-01 -1.11771464363E-01 -1.04999573673E-01 -9.86379710981E-02
|
||||
-9.26617985389E-02 -8.70477039713E-02 -8.17737501985E-02 -7.68193291317E-02
|
||||
-7.21650812629E-02 -6.77928200174E-02 -6.36854606893E-02
|
||||
</PP_LOCAL>
|
||||
|
||||
|
||||
<PP_NONLOCAL>
|
||||
<PP_BETA>
|
||||
1 0 Beta L
|
||||
142
|
||||
1.40510078457E-03 1.49572265296E-03 1.59218909490E-03 1.69487739688E-03
|
||||
1.80418869490E-03 1.92055015521E-03 2.04441657306E-03 2.17627197109E-03
|
||||
2.31663163387E-03 2.46604428745E-03 2.62509369659E-03 2.79440171606E-03
|
||||
2.97462988662E-03 3.16648277572E-03 3.37071015347E-03 3.58811062206E-03
|
||||
3.81953408001E-03 4.06588491203E-03 4.32812663122E-03 4.60728448250E-03
|
||||
4.90445007922E-03 5.22078559977E-03 5.55752841612E-03 5.91599557143E-03
|
||||
6.29758956038E-03 6.70380366524E-03 7.13622742795E-03 7.59655371078E-03
|
||||
8.08658487060E-03 8.60823993462E-03 9.16356262884E-03 9.75472909152E-03
|
||||
1.03840571573E-02 1.10540150243E-02 1.17672317699E-02 1.25265076692E-02
|
||||
1.33348256155E-02 1.41953639204E-02 1.51115084415E-02 1.60868675102E-02
|
||||
1.71252860000E-02 1.82308633082E-02 1.94079701261E-02 2.06612645418E-02
|
||||
2.19957165848E-02 2.34166266150E-02 2.49296549303E-02 2.65408363385E-02
|
||||
2.82566231985E-02 3.00839001113E-02 3.20300311537E-02 3.41028885922E-02
|
||||
3.63108919179E-02 3.86630569125E-02 4.11690427781E-02 4.38392012715E-02
|
||||
4.66846447476E-02 4.97173048855E-02 5.29500118073E-02 5.63965751975E-02
|
||||
6.00718792933E-02 6.39919844626E-02 6.81742538221E-02 7.26374808634E-02
|
||||
7.74020485404E-02 8.24900973956E-02 8.79257285873E-02 9.37352317392E-02
|
||||
9.99473361749E-02 1.06593506646E-01 1.13708277535E-01 1.21329630668E-01
|
||||
1.29499421842E-01 1.38263854184E-01 1.47674017723E-01 1.57786459243E-01
|
||||
1.68663859313E-01 1.80375632517E-01 1.92998686954E-01 2.06618089273E-01
|
||||
2.21327632915E-01 2.37230344440E-01 2.54438649787E-01 2.73074138147E-01
|
||||
2.93266663351E-01 3.15152375928E-01 3.38870336894E-01 3.64557057342E-01
|
||||
3.92338255825E-01 4.22316698427E-01 4.54555271022E-01 4.89053703907E-01
|
||||
5.25717793262E-01 5.64320116918E-01 6.04451728526E-01 6.45465953082E-01
|
||||
6.86417409871E-01 7.26003345171E-01 7.62518564597E-01 7.93841574750E-01
|
||||
8.17474219323E-01 8.30661312782E-01 8.30611751572E-01 8.14831714007E-01
|
||||
7.81554199222E-01 7.30210291902E-01 6.61846309809E-01 5.79359411335E-01
|
||||
4.87425116082E-01 3.92039535209E-01 2.99699467961E-01 2.16368110828E-01
|
||||
1.46478870049E-01 9.22611567022E-02 5.35959423413E-02 2.84373285262E-02
|
||||
1.36323149500E-02 5.83285712008E-03 2.19715785487E-03 7.17403407438E-04
|
||||
1.99494907634E-04 4.63087068473E-05 8.77113744668E-06 1.32084573879E-06
|
||||
1.53549583172E-07 1.33256777166E-08 8.31035918253E-10 3.56615961806E-11
|
||||
1.00222393182E-12 1.74346145521E-14 1.81899282303E-16 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00
|
||||
</PP_BETA>
|
||||
<PP_BETA>
|
||||
2 1 Beta L
|
||||
142
|
||||
9.43234354425E-07 1.06882490804E-06 1.21113778961E-06 1.37239954024E-06
|
||||
1.55513317758E-06 1.76219778236E-06 1.99683300370E-06 2.26270992983E-06
|
||||
2.56398842089E-06 2.90538230257E-06 3.29223304783E-06 3.73059334566E-06
|
||||
4.22732195601E-06 4.79019086453E-06 5.42800690823E-06 6.15075009193E-06
|
||||
6.96972883897E-06 7.89775820623E-06 8.94935846391E-06 1.01409851829E-05
|
||||
1.14912849061E-05 1.30213875018E-05 1.47552361745E-05 1.67199643082E-05
|
||||
1.89463186784E-05 2.14691420751E-05 2.43279182586E-05 2.75673903782E-05
|
||||
3.12382639923E-05 3.53979990932E-05 4.01117119528E-05 4.54531970188E-05
|
||||
5.15060858748E-05 5.83651492205E-05 6.61377989955E-05 7.49457750187E-05
|
||||
8.49270367600E-05 9.62379475112E-05 1.09055750594E-04 1.23581314265E-04
|
||||
1.40042344012E-04 1.58696942964E-04 1.79837690800E-04 2.03796267358E-04
|
||||
2.30948710407E-04 2.61721359191E-04 2.96597618313E-04 3.36125658423E-04
|
||||
3.80927133126E-04 4.31707109235E-04 4.89265356918E-04 5.54509192801E-04
|
||||
6.28468092387E-04 7.12310239966E-04 8.07361764974E-04 9.15127915333E-04
|
||||
1.03731817039E-03 1.17587400084E-03 1.33300142675E-03 1.51120745202E-03
|
||||
1.71334227806E-03 1.94264763254E-03 2.20281211305E-03 2.49803438570E-03
|
||||
2.83309652680E-03 3.21344766551E-03 3.64530070278E-03 4.13574348015E-03
|
||||
4.69286707531E-03 5.32591344128E-03 6.04544566200E-03 6.86354519276E-03
|
||||
7.79403578327E-03 8.85274399938E-03 1.00577945733E-02 1.14299491053E-02
|
||||
1.29929870973E-02 1.47741346077E-02 1.68045361710E-02 1.91197719164E-02
|
||||
2.17604035123E-02 2.47725290858E-02 2.82083229818E-02 3.21265013477E-02
|
||||
3.65926356671E-02 4.16792160537E-02 4.74652954348E-02 5.40355156087E-02
|
||||
6.14782538144E-02 6.98825221285E-02 7.93332422422E-02 8.99044671695E-02
|
||||
1.01650031205E-01 1.14591359884E-01 1.28702190719E-01 1.43890542542E-01
|
||||
1.59978758142E-01 1.76683354003E-01 1.93597636366E-01 2.10180912972E-01
|
||||
2.25759280870E-01 2.39542910230E-01 2.50663839674E-01 2.58235601191E-01
|
||||
2.61432061649E-01 2.59578170094E-01 2.52241950223E-01 2.39315523487E-01
|
||||
2.21075066977E-01 1.98211913862E-01 1.71827336778E-01 1.43379587992E-01
|
||||
1.14568681053E-01 8.71505606420E-02 6.26963689799E-02 4.23473846958E-02
|
||||
2.66409288528E-02 1.54729087370E-02 8.21513933110E-03 3.94331127198E-03
|
||||
1.68982836950E-03 6.37257140641E-04 2.08022946332E-04 5.76729948225E-05
|
||||
1.32839261083E-05 2.47735380489E-06 3.62832674919E-07 4.02158775467E-08
|
||||
3.21833620035E-09 1.74171974086E-10 5.70361875407E-12 8.27330028841E-14
|
||||
-6.94814905611E-16 -3.53165519051E-17 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00
|
||||
</PP_BETA>
|
||||
<PP_DIJ>
|
||||
2 Number of nonzero Dij
|
||||
1 1 6.43624460817E+00
|
||||
2 2 2.41150310849E+01
|
||||
</PP_DIJ>
|
||||
</PP_NONLOCAL>
|
||||
|
||||
|
||||
<PP_PSWFC>
|
||||
3S 0 2.00 Wavefunction
|
||||
9.66001900000E-05 1.02830440000E-04 1.09462510000E-04 1.16522340000E-04
|
||||
1.24037510000E-04 1.32037390000E-04 1.40553250000E-04 1.49618370000E-04
|
||||
1.59268180000E-04 1.69540410000E-04 1.80475200000E-04 1.92115310000E-04
|
||||
2.04506230000E-04 2.17696410000E-04 2.31737410000E-04 2.46684150000E-04
|
||||
2.62595080000E-04 2.79532400000E-04 2.97562380000E-04 3.16755540000E-04
|
||||
3.37186970000E-04 3.58936620000E-04 3.82089620000E-04 4.06736590000E-04
|
||||
4.32974040000E-04 4.60904740000E-04 4.90638100000E-04 5.22290660000E-04
|
||||
5.55986520000E-04 5.91857840000E-04 6.30045400000E-04 6.70699140000E-04
|
||||
7.13978810000E-04 7.60054580000E-04 8.09107780000E-04 8.61331630000E-04
|
||||
9.16932050000E-04 9.76128570000E-04 1.03915520000E-03 1.10626150000E-03
|
||||
1.17771360000E-03 1.25379550000E-03 1.33481030000E-03 1.42108140000E-03
|
||||
1.51295430000E-03 1.61079800000E-03 1.71500720000E-03 1.82600350000E-03
|
||||
1.94423860000E-03 2.07019560000E-03 2.20439260000E-03 2.34738510000E-03
|
||||
2.49976920000E-03 2.66218560000E-03 2.83532360000E-03 3.01992540000E-03
|
||||
3.21679190000E-03 3.42678810000E-03 3.65085020000E-03 3.88999320000E-03
|
||||
4.14531990000E-03 4.41803090000E-03 4.70943700000E-03 5.02097250000E-03
|
||||
5.35421170000E-03 5.71088730000E-03 6.09291280000E-03 6.50240860000E-03
|
||||
6.94173220000E-03 7.41351460000E-03 7.92070330000E-03 8.46661330000E-03
|
||||
9.05498780000E-03 9.69007020000E-03 1.03766910000E-02 1.11203700000E-02
|
||||
1.19274430000E-02 1.28052050000E-02 1.37620930000E-02 1.48078990000E-02
|
||||
1.59540240000E-02 1.72137900000E-02 1.86028090000E-02 2.01394290000E-02
|
||||
2.18452700000E-02 2.37458610000E-02 2.58714040000E-02 2.82576810000E-02
|
||||
3.09471300000E-02 3.39900970000E-02 3.74463040000E-02 4.13865190000E-02
|
||||
4.58944320000E-02 5.10687090000E-02 5.70251380000E-02 6.38987420000E-02
|
||||
7.18456150000E-02 8.10441530000E-02 9.16951340000E-02 1.04019970000E-01
|
||||
1.18256160000E-01 1.34648950000E-01 1.53437860000E-01 1.74837100000E-01
|
||||
1.99009350000E-01 2.26033160000E-01 2.55865940000E-01 2.88306480000E-01
|
||||
3.22963120000E-01 3.59235010000E-01 3.96314250000E-01 4.33214160000E-01
|
||||
4.68824010000E-01 5.01984560000E-01 5.31572170000E-01 5.56577040000E-01
|
||||
5.76162420000E-01 5.89698460000E-01 5.96771990000E-01 5.97179900000E-01
|
||||
5.90915750000E-01 5.78156380000E-01 5.59250680000E-01 5.34708940000E-01
|
||||
5.05189450000E-01 4.71479660000E-01 4.34471170000E-01 3.95128600000E-01
|
||||
3.54453850000E-01 3.13447200000E-01 2.73067180000E-01 2.34191600000E-01
|
||||
1.97582060000E-01 1.63854860000E-01 1.33460630000E-01 1.06674780000E-01
|
||||
8.35996550000E-02 6.41780930000E-02 4.82168210000E-02 3.54169610000E-02
|
||||
2.54082300000E-02 1.77832280000E-02 1.21285920000E-02 8.05055950000E-03
|
||||
5.19356170000E-03 3.25150170000E-03 1.97232030000E-03 1.15708440000E-03
|
||||
6.55163210000E-04 3.57138940000E-04 1.87167410000E-04 9.40834730000E-05
|
||||
4.52389730000E-05 2.07480100000E-05 9.04832550000E-06 3.73990560000E-06
|
||||
1.45991410000E-06 5.36208430000E-07 1.84555120000E-07 5.92678490000E-08
|
||||
1.76758300000E-08 4.87093110000E-09 1.23368280000E-09 2.86501050000E-10
|
||||
6.58098000000E-11 1.37213210000E-11 2.58064710000E-12 4.34910690000E-13
|
||||
6.52131960000E-14 8.63498790000E-15 1.00160090000E-15
|
||||
3P 1 0.00 Wavefunction
|
||||
1.95636530000E-07 2.21685250000E-07 2.51202330000E-07 2.84649570000E-07
|
||||
3.22550260000E-07 3.65497390000E-07 4.14162880000E-07 4.69308130000E-07
|
||||
5.31795910000E-07 6.02603880000E-07 6.82839870000E-07 7.73759210000E-07
|
||||
8.76784400000E-07 9.93527330000E-07 1.12581450000E-06 1.27571570000E-06
|
||||
1.44557620000E-06 1.63805370000E-06 1.85615950000E-06 2.10330620000E-06
|
||||
2.38336070000E-06 2.70070480000E-06 3.06030360000E-06 3.46778360000E-06
|
||||
3.92952040000E-06 4.45273870000E-06 5.04562520000E-06 5.71745670000E-06
|
||||
6.47874570000E-06 7.34140440000E-06 8.31893140000E-06 9.42662320000E-06
|
||||
1.06818140000E-05 1.21041450000E-05 1.37158750000E-05 1.55422290000E-05
|
||||
1.76117890000E-05 1.99569450000E-05 2.26144060000E-05 2.56257660000E-05
|
||||
2.90381660000E-05 3.29050270000E-05 3.72868890000E-05 4.22523610000E-05
|
||||
4.78792000000E-05 5.42555290000E-05 6.14812210000E-05 6.96694720000E-05
|
||||
7.89485780000E-05 8.94639550000E-05 1.01380430000E-04 1.14884840000E-04
|
||||
1.30188980000E-04 1.47532930000E-04 1.67188910000E-04 1.89465500000E-04
|
||||
2.14712630000E-04 2.43327060000E-04 2.75758780000E-04 3.12518120000E-04
|
||||
3.54183940000E-04 4.01412940000E-04 4.54950240000E-04 5.15641360000E-04
|
||||
5.84446020000E-04 6.62453730000E-04 7.50901670000E-04 8.51195060000E-04
|
||||
9.64930480000E-04 1.09392250000E-03 1.24023420000E-03 1.40621240000E-03
|
||||
1.59452750000E-03 1.80822000000E-03 2.05075350000E-03 2.32607630000E-03
|
||||
2.63869210000E-03 2.99374210000E-03 3.39709960000E-03 3.85548060000E-03
|
||||
4.37657180000E-03 4.96917900000E-03 5.64340120000E-03 6.41083300000E-03
|
||||
7.28479990000E-03 8.28063450000E-03 9.41599690000E-03 1.07112480000E-02
|
||||
1.21898850000E-02 1.38790410000E-02 1.58100610000E-02 1.80191640000E-02
|
||||
2.05481800000E-02 2.34453790000E-02 2.67663620000E-02 3.05750090000E-02
|
||||
3.49444310000E-02 3.99578500000E-02 4.57093240000E-02 5.23041290000E-02
|
||||
5.98586110000E-02 6.84992030000E-02 7.83602640000E-02 8.95803130000E-02
|
||||
1.02296230000E-01 1.16635000000E-01 1.32702830000E-01 1.50571620000E-01
|
||||
1.70263430000E-01 1.91734150000E-01 2.14858420000E-01 2.39418260000E-01
|
||||
2.65098370000E-01 2.91490260000E-01 3.18106340000E-01 3.44402640000E-01
|
||||
3.69806930000E-01 3.93747430000E-01 4.15677320000E-01 4.35092170000E-01
|
||||
4.51540000000E-01 4.64626380000E-01 4.74017820000E-01 4.79446120000E-01
|
||||
4.80715150000E-01 4.77709330000E-01 4.70402960000E-01 4.58868680000E-01
|
||||
4.43283830000E-01 4.23933540000E-01 4.01209170000E-01 3.75601130000E-01
|
||||
3.47685350000E-01 3.18103220000E-01 2.87535790000E-01 2.56673840000E-01
|
||||
2.26186070000E-01 1.96688340000E-01 1.68716680000E-01 1.42706560000E-01
|
||||
1.18980110000E-01 9.77418420000E-02 7.90825890000E-02 6.29904160000E-02
|
||||
4.93665930000E-02 3.80445770000E-02 2.88099050000E-02 2.14192700000E-02
|
||||
1.56174590000E-02 1.11529120000E-02 7.80101380000E-03 5.33805090000E-03
|
||||
3.56816810000E-03 2.32627190000E-03 1.47674960000E-03 9.11207430000E-04
|
||||
5.45475840000E-04 3.16164730000E-04 1.77054540000E-04 9.55813330000E-05
|
||||
4.96208920000E-05 2.47096450000E-05 1.17703900000E-05 5.34774910000E-06
|
||||
2.31023330000E-06 9.45807630000E-07 3.65655650000E-07 1.32995290000E-07
|
||||
4.53458230000E-08 1.45043280000E-08 4.59577300000E-09
|
||||
</PP_PSWFC>
|
||||
|
||||
|
||||
<PP_RHOATOM>
|
||||
1.86631934161E-08 2.11481987812E-08 2.39640821910E-08 2.71549114382E-08
|
||||
3.07706077740E-08 3.48677447160E-08 3.95104321711E-08 4.47713132829E-08
|
||||
5.07327063210E-08 5.74879012459E-08 6.51425956301E-08 7.38165846728E-08
|
||||
8.36455962176E-08 9.47834538538E-08 1.07404454387E-07 1.21706139722E-07
|
||||
1.37912352080E-07 1.56276725300E-07 1.77086739983E-07 2.00668144241E-07
|
||||
2.27390105476E-07 2.57670994354E-07 2.91984955423E-07 3.30869307290E-07
|
||||
3.74933038628E-07 4.24866358709E-07 4.81451490343E-07 5.45575067046E-07
|
||||
6.18242020843E-07 7.00591405539E-07 7.93914412122E-07 8.99674672793E-07
|
||||
1.01953148226E-06 1.15536592916E-06 1.30931079931E-06 1.48378435368E-06
|
||||
1.68152876863E-06 1.90565397034E-06 2.15968705937E-06 2.44762901276E-06
|
||||
2.77401864725E-06 3.14400631164E-06 3.56343707397E-06 4.03894469085E-06
|
||||
4.57806142778E-06 5.18934039361E-06 5.88249939210E-06 6.66857756402E-06
|
||||
7.56012746746E-06 8.57141964452E-06 9.71869346987E-06 1.10204336154E-05
|
||||
1.24976921065E-05 1.41744643377E-05 1.60781198334E-05 1.82398988431E-05
|
||||
2.06955002558E-05 2.34857533646E-05 2.66574143657E-05 3.02640941921E-05
|
||||
3.43673541467E-05 3.90379940667E-05 4.43575937139E-05 5.04203296915E-05
|
||||
5.73351658568E-05 6.52284675066E-05 7.42471727768E-05 8.45626352027E-05
|
||||
9.63752918730E-05 1.09920397449E-04 1.25475081533E-04 1.43367081543E-04
|
||||
1.63985608116E-04 1.87794920962E-04 2.15351432219E-04 2.47325257874E-04
|
||||
2.84527793036E-04 3.27946550184E-04 3.78790407481E-04 4.38547745588E-04
|
||||
5.09061763585E-04 5.92629132328E-04 6.92129005381E-04 8.11193200892E-04
|
||||
9.54431642746E-04 1.12773182926E-03 1.33865908986E-03 1.59699307100E-03
|
||||
1.91544971047E-03 2.31065338814E-03 2.80445136652E-03 3.42568790987E-03
|
||||
4.21259777721E-03 5.21602607785E-03 6.50373272784E-03 8.16609845837E-03
|
||||
1.03235847895E-02 1.31363094710E-02 1.68159951986E-02 2.16403083176E-02
|
||||
2.79690387559E-02 3.62606794722E-02 4.70863537628E-02 6.11360230728E-02
|
||||
7.92094427748E-02 1.02181978839E-01 1.30934758504E-01 1.66241252820E-01
|
||||
2.08610353760E-01 2.58099584819E-01 3.14129969506E-01 3.75349016849E-01
|
||||
4.39591904705E-01 5.03976996957E-01 5.65137943837E-01 6.19556002910E-01
|
||||
6.63926268441E-01 6.95488547453E-01 7.12273616097E-01 7.13247665928E-01
|
||||
6.98362847196E-01 6.68529599469E-01 6.25522646161E-01 5.71827301032E-01
|
||||
5.10432760783E-01 4.44586139587E-01 3.77530395122E-01 3.12253221076E-01
|
||||
2.51275063560E-01 1.96498294376E-01 1.49131369586E-01 1.09691411021E-01
|
||||
7.80773408677E-02 5.36968302912E-02 3.56234795200E-02 2.27590173761E-02
|
||||
1.39778046322E-02 8.23765524223E-03 4.64972365469E-03 2.50872225295E-03
|
||||
1.29115630347E-03 6.32486396200E-04 2.94205487805E-04 1.29623016526E-04
|
||||
5.39461662634E-05 2.11445266102E-05 7.78009473158E-06 2.67768861745E-06
|
||||
8.58477663475E-07 2.55096444929E-07 7.00632787322E-08 1.77033997835E-08
|
||||
4.09312935619E-09 8.60959837920E-10 1.63744388708E-10 2.79737877938E-11
|
||||
4.26269835876E-12 5.75038960806E-13 6.81211846364E-14 7.02535585017E-15
|
||||
6.24869932378E-16 4.74519395619E-17 3.04394650203E-18 1.64165703302E-19
|
||||
8.66185955208E-21 3.76549299970E-22 1.33194789095E-23 3.78294616553E-25
|
||||
8.50552186507E-27 1.49126032066E-28 2.00640872576E-30
|
||||
</PP_RHOATOM>
|
||||
|
|
@ -0,0 +1,168 @@
|
|||
#!/bin/bash
|
||||
|
||||
#
|
||||
# in the same vein/with use of code from
|
||||
# QE espresso driver program
|
||||
# 22 Apr 2014 Roxana Margine
|
||||
#
|
||||
PREFIX=`cd ../.. ; pwd`
|
||||
BIN_DIR=$PREFIX/bin
|
||||
TMP_DIR=$HOME/tmp_ex
|
||||
#PARA_PREFIX="mpirun -np 2"
|
||||
PARA_POSTFIX=
|
||||
|
||||
# run from directory where this script is
|
||||
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
|
||||
EXAMPLE_DIR=`pwd`
|
||||
|
||||
# check whether echo has the -e option
|
||||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
$ECHO "1) Calculate phonons"
|
||||
$ECHO "2) Run EPW"
|
||||
$ECHO "3) Both"
|
||||
|
||||
read opts
|
||||
|
||||
if [ $opts -eq 1 ]; then
|
||||
phons="1"
|
||||
epw="0"
|
||||
fi
|
||||
if [ $opts -eq 2 ]; then
|
||||
phons="0"
|
||||
epw="1"
|
||||
fi
|
||||
if [ $opts -eq 3 ]; then
|
||||
phons="1"
|
||||
epw="1"
|
||||
fi
|
||||
# function to test the exit status of a job
|
||||
#@jn. ../check_failure.sh
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : starting"
|
||||
$ECHO
|
||||
$ECHO "This example ..."
|
||||
|
||||
# set the needed environment variables
|
||||
#. ../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x ph.x"
|
||||
PSEUDO_LIST="B.pz-vbc.UPF Mg.pz-n-vbc.UPF"
|
||||
PSEUDO_DIR=$EXAMPLE_DIR/pp
|
||||
BIN_DIR=$EXAMPLE_DIR/../../../bin
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
$ECHO " pseudo directory: $PSEUDO_DIR"
|
||||
$ECHO " temporary directory: $TMP_DIR"
|
||||
$ECHO " checking that needed directories and files exist...\c"
|
||||
|
||||
# check for directories
|
||||
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
|
||||
if test ! -d $DIR ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $DIR not existent or not a directory"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
cd $EXAMPLE_DIR/epw/tmp
|
||||
|
||||
# check for executables
|
||||
for FILE in $BIN_LIST; do
|
||||
if test ! -x $BIN_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
if test ! -x $BIN_DIR/../EPW/bin/epw.x; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
# check for pseudopotentials
|
||||
for FILE in $PSEUDO_LIST ; do
|
||||
if test ! -r $PSEUDO_DIR/$FILE ; then
|
||||
$ECHO
|
||||
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
|
||||
$ECHO "Aborting"
|
||||
exit 1
|
||||
fi
|
||||
done
|
||||
$ECHO " done"
|
||||
|
||||
# how to run executables
|
||||
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
|
||||
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
|
||||
EPW_COMMAND="$PARA_PREFIX $BIN_DIR/../EPW/bin/epw.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running ph.x as: $PH_COMMAND"
|
||||
$ECHO " running epw.x as: $EPW_COMMAND"
|
||||
#$ECHO
|
||||
#
|
||||
#for diago in david cg ; do
|
||||
#
|
||||
# clean TMP_DIR
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/*
|
||||
$ECHO " done"
|
||||
if [ "$phons" == "1" ]; then
|
||||
#phonon
|
||||
for Q in 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28; do
|
||||
if test ! -d $EXAMPLE_DIR/phonons/tmp/q_${Q}; then
|
||||
mkdir $EXAMPLE_DIR/phonons/tmp/q_${Q}
|
||||
fi
|
||||
if test ! -d $EXAMPLE_DIR/phonons/tmp/q_${Q}/tmp; then
|
||||
mkdir $EXAMPLE_DIR/phonons/tmp/q_${Q}/tmp
|
||||
fi
|
||||
cd $EXAMPLE_DIR/phonons/tmp/q_${Q}/tmp
|
||||
Q1=$(head ../../../qlist.dat -n${Q} | tail -n1 | awk '{ print $6 }')
|
||||
Q2=$(head ../../../qlist.dat -n${Q} | tail -n1 | awk '{ print $7 }')
|
||||
Q3=$(head ../../../qlist.dat -n${Q} | tail -n1 | awk '{ print $8 }')
|
||||
cat ../../../inp/nscf.in | sed -e "s/XQ1/$Q1/g" \
|
||||
| sed -e "s/XQ2/$Q2/g" \
|
||||
| sed -e "s/XQ3/$Q3/g" \
|
||||
> nscf.in
|
||||
cat ../../../inp/ph.in | sed -e "s/XQ1/$Q1/g" \
|
||||
| sed -e "s/XQ2/$Q2/g" \
|
||||
| sed -e "s/XQ3/$Q3/g" \
|
||||
> ph.in
|
||||
$ECHO " Calculating phonon $Q1 $Q2 $Q3 for MgB2..."
|
||||
$ECHO " running the scf calculation for MgB2..."
|
||||
$PW_COMMAND < $EXAMPLE_DIR/phonons/inp/scf.in > ../scf.out
|
||||
$ECHO " running pw.x..."
|
||||
$PW_COMMAND < nscf.in > ../nscf.out
|
||||
$ECHO " running ph.x..."
|
||||
$PH_COMMAND < ph.in > ../ph.out
|
||||
# check_failure $?
|
||||
$ECHO " Copying dvscf and dyn for q_${Q}"
|
||||
cp mgb2.dvscf1 ../../../save/mgb2.dvscf_q${Q}
|
||||
cp mgb2.dyn ../../../save/mgb2.dyn_q${Q}
|
||||
$ECHO " Cleaning up after calculation"
|
||||
cd ../
|
||||
# rm -r tmp
|
||||
$ECHO
|
||||
done
|
||||
$ECHO " done"
|
||||
fi
|
||||
if [ "$epw" == "1" ]; then
|
||||
# epw
|
||||
cd $EXAMPLE_DIR/epw/tmp
|
||||
$ECHO " running the scf calculation for epw/mgb2..."
|
||||
$PW_COMMAND < $EXAMPLE_DIR/epw/inp/scf.in > $EXAMPLE_DIR/epw/out/scf.out
|
||||
$ECHO " running the nscf calculation for epw/mgb2..."
|
||||
$PW_COMMAND < $EXAMPLE_DIR/epw/inp/nscf.in > $EXAMPLE_DIR/epw/out/nscf.out
|
||||
$ECHO " running epw on MgB2..."
|
||||
$EPW_COMMAND < $EXAMPLE_DIR/epw/inp/epw.in > $EXAMPLE_DIR/epw/out/epw.out
|
||||
# check_failure $?
|
||||
$ECHO " done"
|
||||
#
|
||||
fi
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR : done"
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,92 @@
|
|||
--
|
||||
&inputepw
|
||||
prefix = 'pb',
|
||||
amass(1) = 207.2
|
||||
outdir = './'
|
||||
|
||||
elph = .true.
|
||||
kmaps = .false.
|
||||
epbwrite = .false.
|
||||
epbread = .true.
|
||||
|
||||
epwwrite = .false.
|
||||
epwread = .true.
|
||||
|
||||
nbndsub = 8
|
||||
nbndskip = 10
|
||||
|
||||
wannierize = .false.
|
||||
num_iter = 300
|
||||
dis_win_max = 21
|
||||
dis_win_min = -3
|
||||
dis_froz_min= -3
|
||||
dis_froz_max= 13.5
|
||||
proj(1) = 'Pb:sp3'
|
||||
|
||||
wdata(1) = 'bands_plot = .true.'
|
||||
wdata(2) = 'begin kpoint_path'
|
||||
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
|
||||
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
|
||||
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
|
||||
wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75'
|
||||
wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00'
|
||||
wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50'
|
||||
wdata(9) = 'end kpoint_path'
|
||||
wdata(10) = 'bands_plot_format = gnuplot'
|
||||
|
||||
iverbosity = 0
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
elecselfen = .true.
|
||||
phonselfen = .true.
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 6 ! eV
|
||||
eptemp = 0.0 ! K
|
||||
degaussw = 0.005 ! eV
|
||||
degaussq = 0.05 !meV
|
||||
|
||||
a2f = .true.
|
||||
|
||||
dvscf_dir = '../phonons/save'
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
|
||||
nkf1 = 20
|
||||
nkf2 = 20
|
||||
nkf3 = 20
|
||||
|
||||
nqf1 = 20
|
||||
nqf2 = 20
|
||||
nqf3 = 20
|
||||
/
|
||||
16 cartesian
|
||||
0.000000000 0.000000000 0.000000000 0.0092593
|
||||
-0.166666667 0.166666667 -0.166666667 0.0740741
|
||||
-0.333333333 0.333333333 -0.333333333 0.0740741
|
||||
0.500000000 -0.500000000 0.500000000 0.0370370
|
||||
0.000000000 0.333333333 0.000000000 0.0555556
|
||||
-0.166666667 0.500000000 -0.166666667 0.2222222
|
||||
0.666666667 -0.333333333 0.666666667 0.2222222
|
||||
0.500000000 -0.166666667 0.500000000 0.2222222
|
||||
0.333333333 0.000000000 0.333333333 0.1111111
|
||||
0.000000000 0.666666667 0.000000000 0.0555556
|
||||
0.833333333 -0.166666667 0.833333333 0.2222222
|
||||
0.666666667 -0.000000000 0.666666667 0.1111111
|
||||
0.000000000 -1.000000000 0.000000000 0.0277778
|
||||
0.666666667 -0.333333333 1.000000000 0.2222222
|
||||
0.500000000 -0.166666667 0.833333333 0.2222222
|
||||
-0.333333333 -1.000000000 0.000000000 0.1111111
|
||||
|
|
@ -0,0 +1,246 @@
|
|||
&control
|
||||
calculation ='nscf',
|
||||
prefix ='pb',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir ='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
/
|
||||
&system
|
||||
noncolin = .true.,
|
||||
lspinorb = .true.,
|
||||
ibrav = 2,
|
||||
celldm(1) = 9.269771512,
|
||||
nat= 1 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 90,
|
||||
occupations = 'smearing',
|
||||
degauss = 0.01,
|
||||
nbnd = 26
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 pb_s.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Pb 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS crystal
|
||||
216
|
||||
0.0000000000000 0.0000000000000 0.0000000000000 4.629630e-03
|
||||
0.0000000000000 0.0000000000000 0.1666666666667 4.629630e-03
|
||||
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|
||||
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|
||||
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|
||||
0.0000000000000 0.0000000000000 0.8333333333333 4.629630e-03
|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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0.3333333333333 0.8333333333333 0.8333333333333 4.629630e-03
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0.5000000000000 0.0000000000000 0.6666666666667 4.629630e-03
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0.5000000000000 0.0000000000000 0.8333333333333 4.629630e-03
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0.5000000000000 0.1666666666667 0.0000000000000 4.629630e-03
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0.5000000000000 0.1666666666667 0.1666666666667 4.629630e-03
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0.5000000000000 0.1666666666667 0.3333333333333 4.629630e-03
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0.5000000000000 0.1666666666667 0.5000000000000 4.629630e-03
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0.5000000000000 0.1666666666667 0.6666666666667 4.629630e-03
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0.5000000000000 0.1666666666667 0.8333333333333 4.629630e-03
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0.5000000000000 0.3333333333333 0.0000000000000 4.629630e-03
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0.5000000000000 0.3333333333333 0.1666666666667 4.629630e-03
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0.5000000000000 0.3333333333333 0.3333333333333 4.629630e-03
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0.5000000000000 0.3333333333333 0.5000000000000 4.629630e-03
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0.5000000000000 0.3333333333333 0.6666666666667 4.629630e-03
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0.5000000000000 0.3333333333333 0.8333333333333 4.629630e-03
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0.5000000000000 0.5000000000000 0.3333333333333 4.629630e-03
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0.5000000000000 0.5000000000000 0.5000000000000 4.629630e-03
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0.5000000000000 0.5000000000000 0.6666666666667 4.629630e-03
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0.5000000000000 0.5000000000000 0.8333333333333 4.629630e-03
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0.5000000000000 0.6666666666667 0.0000000000000 4.629630e-03
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0.5000000000000 0.6666666666667 0.1666666666667 4.629630e-03
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0.5000000000000 0.6666666666667 0.3333333333333 4.629630e-03
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0.5000000000000 0.6666666666667 0.5000000000000 4.629630e-03
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0.5000000000000 0.6666666666667 0.6666666666667 4.629630e-03
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0.5000000000000 0.6666666666667 0.8333333333333 4.629630e-03
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0.5000000000000 0.8333333333333 0.0000000000000 4.629630e-03
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0.5000000000000 0.8333333333333 0.1666666666667 4.629630e-03
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0.5000000000000 0.8333333333333 0.3333333333333 4.629630e-03
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||||
0.5000000000000 0.8333333333333 0.5000000000000 4.629630e-03
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0.5000000000000 0.8333333333333 0.6666666666667 4.629630e-03
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||||
0.5000000000000 0.8333333333333 0.8333333333333 4.629630e-03
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||||
0.6666666666667 0.0000000000000 0.0000000000000 4.629630e-03
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||||
0.6666666666667 0.0000000000000 0.1666666666667 4.629630e-03
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||||
0.6666666666667 0.0000000000000 0.3333333333333 4.629630e-03
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0.6666666666667 0.0000000000000 0.5000000000000 4.629630e-03
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0.6666666666667 0.0000000000000 0.6666666666667 4.629630e-03
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0.6666666666667 0.0000000000000 0.8333333333333 4.629630e-03
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0.6666666666667 0.1666666666667 0.0000000000000 4.629630e-03
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0.6666666666667 0.1666666666667 0.1666666666667 4.629630e-03
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0.6666666666667 0.1666666666667 0.3333333333333 4.629630e-03
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0.6666666666667 0.1666666666667 0.5000000000000 4.629630e-03
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0.6666666666667 0.1666666666667 0.6666666666667 4.629630e-03
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0.6666666666667 0.1666666666667 0.8333333333333 4.629630e-03
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0.6666666666667 0.3333333333333 0.0000000000000 4.629630e-03
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||||
0.6666666666667 0.3333333333333 0.1666666666667 4.629630e-03
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||||
0.6666666666667 0.3333333333333 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.3333333333333 0.5000000000000 4.629630e-03
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||||
0.6666666666667 0.3333333333333 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.3333333333333 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.5000000000000 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.5000000000000 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.3333333333333 4.629630e-03
|
||||
0.6666666666667 0.6666666666667 0.5000000000000 4.629630e-03
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||||
0.6666666666667 0.6666666666667 0.6666666666667 4.629630e-03
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||||
0.6666666666667 0.6666666666667 0.8333333333333 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.0000000000000 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.1666666666667 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.3333333333333 4.629630e-03
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||||
0.6666666666667 0.8333333333333 0.5000000000000 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.6666666666667 4.629630e-03
|
||||
0.6666666666667 0.8333333333333 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.0000000000000 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.1666666666667 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.3333333333333 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.5000000000000 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.6666666666667 0.8333333333333 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.0000000000000 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.1666666666667 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.3333333333333 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.5000000000000 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.6666666666667 4.629630e-03
|
||||
0.8333333333333 0.8333333333333 0.8333333333333 4.629630e-03
|
||||
|
|
@ -0,0 +1,31 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
prefix='pb',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
noncolin = .true.,
|
||||
lspinorb = .true.,
|
||||
ibrav = 2,
|
||||
celldm(1) = 9.269771512,
|
||||
nat= 1 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 90,
|
||||
occupations = 'smearing',
|
||||
degauss = 0.01
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7,
|
||||
conv_thr = 1.0d-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 pb_s.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Pb 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS AUTOMATIC
|
||||
8 8 8 1 1 1
|
||||
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
--
|
||||
&inputph
|
||||
recover = .false.
|
||||
prefix = 'pb',
|
||||
fildyn = 'pb.dyn',
|
||||
fildvscf = 'dvscf'
|
||||
ldisp = .true.,
|
||||
nq1=6,
|
||||
nq2=6,
|
||||
nq3=6,
|
||||
tr2_ph = 1.0d-14,
|
||||
/
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
|
||||
import numpy as np
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
for iqpt in np.arange(1,nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix+'.dyn_q'+label+'.xml')
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
prefix='pb',
|
||||
pseudo_dir = '../pp/',
|
||||
outdir='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
noncolin = .true.,
|
||||
lspinorb = .true.,
|
||||
ibrav = 2,
|
||||
celldm(1) = 9.269771512,
|
||||
nat= 1 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 90,
|
||||
occupations = 'smearing',
|
||||
degauss = 0.025
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7,
|
||||
conv_thr = 1.0d-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 pb_s.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Pb 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS AUTOMATIC
|
||||
10 10 10 1 1 1
|
||||
|
|
@ -0,0 +1,92 @@
|
|||
--
|
||||
&inputepw
|
||||
prefix = 'pb',
|
||||
amass(1) = 207.2
|
||||
outdir = './'
|
||||
|
||||
elph = .true.
|
||||
kmaps = .false.
|
||||
epbwrite = .true.
|
||||
epbread = .false.
|
||||
|
||||
epwwrite = .true.
|
||||
epwread = .false.
|
||||
|
||||
nbndsub = 4
|
||||
nbndskip = 5
|
||||
|
||||
wannierize = .true.
|
||||
num_iter = 300
|
||||
dis_win_max = 21
|
||||
dis_win_min = -3
|
||||
dis_froz_min= -3
|
||||
dis_froz_max= 13.5
|
||||
proj(1) = 'Pb:sp3'
|
||||
|
||||
wdata(1) = 'bands_plot = .true.'
|
||||
wdata(2) = 'begin kpoint_path'
|
||||
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
|
||||
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
|
||||
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
|
||||
wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75'
|
||||
wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00'
|
||||
wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50'
|
||||
wdata(9) = 'end kpoint_path'
|
||||
wdata(10) = 'bands_plot_format = gnuplot'
|
||||
|
||||
iverbosity = 0
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
elecselfen = .false.
|
||||
phonselfen = .true.
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 6 ! eV
|
||||
eptemp = 0.075 ! K
|
||||
degaussw = 0.05 ! eV
|
||||
|
||||
a2f = .true.
|
||||
|
||||
dvscf_dir = '../phonons/save'
|
||||
|
||||
nkf1 = 20
|
||||
nkf2 = 20
|
||||
nkf3 = 20
|
||||
|
||||
nqf1 = 20
|
||||
nqf2 = 20
|
||||
nqf3 = 20
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
|
||||
/
|
||||
16 cartesian
|
||||
0.000000000000 0.000000000000 0.000000000000 0.0092593
|
||||
-0.166666666667 0.166666666667 -0.166666666667 0.0740741
|
||||
-0.333333333333 0.333333333333 -0.333333333333 0.0740741
|
||||
0.500000000000 -0.500000000000 0.500000000000 0.0370370
|
||||
0.000000000000 0.333333333333 0.000000000000 0.0555556
|
||||
-0.166666666667 0.500000000000 -0.166666666667 0.2222222
|
||||
0.666666666667 -0.333333333333 0.666666666667 0.2222222
|
||||
0.500000000000 -0.166666666667 0.500000000000 0.2222222
|
||||
0.333333333333 0.000000000000 0.333333333333 0.1111111
|
||||
0.000000000000 0.666666666667 0.000000000000 0.0555556
|
||||
0.833333333333 -0.166666666667 0.833333333333 0.2222222
|
||||
0.666666666667 0.000000000000 0.666666666667 0.1111111
|
||||
0.000000000000 -1.000000000000 0.000000000000 0.0277778
|
||||
0.666666666667 -0.333333333333 1.000000000000 0.2222222
|
||||
0.500000000000 -0.166666666667 0.833333333333 0.2222222
|
||||
-0.333333333333 -1.000000000000 0.000000000000 0.1111111
|
||||
|
|
@ -0,0 +1,244 @@
|
|||
&control
|
||||
calculation ='nscf',
|
||||
prefix ='pb',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir ='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
/
|
||||
&system
|
||||
ibrav = 2,
|
||||
celldm(1) = 9.2225583816,
|
||||
nat= 1 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 90,
|
||||
occupations = 'smearing',
|
||||
degauss = 0.01,
|
||||
nbnd = 10,
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 pb_s.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Pb 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS crystal
|
||||
216
|
||||
0.00000000 0.00000000 0.00000000 4.629630e-03
|
||||
0.00000000 0.00000000 0.16666667 4.629630e-03
|
||||
0.00000000 0.00000000 0.33333333 4.629630e-03
|
||||
0.00000000 0.00000000 0.50000000 4.629630e-03
|
||||
0.00000000 0.00000000 0.66666667 4.629630e-03
|
||||
0.00000000 0.00000000 0.83333333 4.629630e-03
|
||||
0.00000000 0.16666667 0.00000000 4.629630e-03
|
||||
0.00000000 0.16666667 0.16666667 4.629630e-03
|
||||
0.00000000 0.16666667 0.33333333 4.629630e-03
|
||||
0.00000000 0.16666667 0.50000000 4.629630e-03
|
||||
0.00000000 0.16666667 0.66666667 4.629630e-03
|
||||
0.00000000 0.16666667 0.83333333 4.629630e-03
|
||||
0.00000000 0.33333333 0.00000000 4.629630e-03
|
||||
0.00000000 0.33333333 0.16666667 4.629630e-03
|
||||
0.00000000 0.33333333 0.33333333 4.629630e-03
|
||||
0.00000000 0.33333333 0.50000000 4.629630e-03
|
||||
0.00000000 0.33333333 0.66666667 4.629630e-03
|
||||
0.00000000 0.33333333 0.83333333 4.629630e-03
|
||||
0.00000000 0.50000000 0.00000000 4.629630e-03
|
||||
0.00000000 0.50000000 0.16666667 4.629630e-03
|
||||
0.00000000 0.50000000 0.33333333 4.629630e-03
|
||||
0.00000000 0.50000000 0.50000000 4.629630e-03
|
||||
0.00000000 0.50000000 0.66666667 4.629630e-03
|
||||
0.00000000 0.50000000 0.83333333 4.629630e-03
|
||||
0.00000000 0.66666667 0.00000000 4.629630e-03
|
||||
0.00000000 0.66666667 0.16666667 4.629630e-03
|
||||
0.00000000 0.66666667 0.33333333 4.629630e-03
|
||||
0.00000000 0.66666667 0.50000000 4.629630e-03
|
||||
0.00000000 0.66666667 0.66666667 4.629630e-03
|
||||
0.00000000 0.66666667 0.83333333 4.629630e-03
|
||||
0.00000000 0.83333333 0.00000000 4.629630e-03
|
||||
0.00000000 0.83333333 0.16666667 4.629630e-03
|
||||
0.00000000 0.83333333 0.33333333 4.629630e-03
|
||||
0.00000000 0.83333333 0.50000000 4.629630e-03
|
||||
0.00000000 0.83333333 0.66666667 4.629630e-03
|
||||
0.00000000 0.83333333 0.83333333 4.629630e-03
|
||||
0.16666667 0.00000000 0.00000000 4.629630e-03
|
||||
0.16666667 0.00000000 0.16666667 4.629630e-03
|
||||
0.16666667 0.00000000 0.33333333 4.629630e-03
|
||||
0.16666667 0.00000000 0.50000000 4.629630e-03
|
||||
0.16666667 0.00000000 0.66666667 4.629630e-03
|
||||
0.16666667 0.00000000 0.83333333 4.629630e-03
|
||||
0.16666667 0.16666667 0.00000000 4.629630e-03
|
||||
0.16666667 0.16666667 0.16666667 4.629630e-03
|
||||
0.16666667 0.16666667 0.33333333 4.629630e-03
|
||||
0.16666667 0.16666667 0.50000000 4.629630e-03
|
||||
0.16666667 0.16666667 0.66666667 4.629630e-03
|
||||
0.16666667 0.16666667 0.83333333 4.629630e-03
|
||||
0.16666667 0.33333333 0.00000000 4.629630e-03
|
||||
0.16666667 0.33333333 0.16666667 4.629630e-03
|
||||
0.16666667 0.33333333 0.33333333 4.629630e-03
|
||||
0.16666667 0.33333333 0.50000000 4.629630e-03
|
||||
0.16666667 0.33333333 0.66666667 4.629630e-03
|
||||
0.16666667 0.33333333 0.83333333 4.629630e-03
|
||||
0.16666667 0.50000000 0.00000000 4.629630e-03
|
||||
0.16666667 0.50000000 0.16666667 4.629630e-03
|
||||
0.16666667 0.50000000 0.33333333 4.629630e-03
|
||||
0.16666667 0.50000000 0.50000000 4.629630e-03
|
||||
0.16666667 0.50000000 0.66666667 4.629630e-03
|
||||
0.16666667 0.50000000 0.83333333 4.629630e-03
|
||||
0.16666667 0.66666667 0.00000000 4.629630e-03
|
||||
0.16666667 0.66666667 0.16666667 4.629630e-03
|
||||
0.16666667 0.66666667 0.33333333 4.629630e-03
|
||||
0.16666667 0.66666667 0.50000000 4.629630e-03
|
||||
0.16666667 0.66666667 0.66666667 4.629630e-03
|
||||
0.16666667 0.66666667 0.83333333 4.629630e-03
|
||||
0.16666667 0.83333333 0.00000000 4.629630e-03
|
||||
0.16666667 0.83333333 0.16666667 4.629630e-03
|
||||
0.16666667 0.83333333 0.33333333 4.629630e-03
|
||||
0.16666667 0.83333333 0.50000000 4.629630e-03
|
||||
0.16666667 0.83333333 0.66666667 4.629630e-03
|
||||
0.16666667 0.83333333 0.83333333 4.629630e-03
|
||||
0.33333333 0.00000000 0.00000000 4.629630e-03
|
||||
0.33333333 0.00000000 0.16666667 4.629630e-03
|
||||
0.33333333 0.00000000 0.33333333 4.629630e-03
|
||||
0.33333333 0.00000000 0.50000000 4.629630e-03
|
||||
0.33333333 0.00000000 0.66666667 4.629630e-03
|
||||
0.33333333 0.00000000 0.83333333 4.629630e-03
|
||||
0.33333333 0.16666667 0.00000000 4.629630e-03
|
||||
0.33333333 0.16666667 0.16666667 4.629630e-03
|
||||
0.33333333 0.16666667 0.33333333 4.629630e-03
|
||||
0.33333333 0.16666667 0.50000000 4.629630e-03
|
||||
0.33333333 0.16666667 0.66666667 4.629630e-03
|
||||
0.33333333 0.16666667 0.83333333 4.629630e-03
|
||||
0.33333333 0.33333333 0.00000000 4.629630e-03
|
||||
0.33333333 0.33333333 0.16666667 4.629630e-03
|
||||
0.33333333 0.33333333 0.33333333 4.629630e-03
|
||||
0.33333333 0.33333333 0.50000000 4.629630e-03
|
||||
0.33333333 0.33333333 0.66666667 4.629630e-03
|
||||
0.33333333 0.33333333 0.83333333 4.629630e-03
|
||||
0.33333333 0.50000000 0.00000000 4.629630e-03
|
||||
0.33333333 0.50000000 0.16666667 4.629630e-03
|
||||
0.33333333 0.50000000 0.33333333 4.629630e-03
|
||||
0.33333333 0.50000000 0.50000000 4.629630e-03
|
||||
0.33333333 0.50000000 0.66666667 4.629630e-03
|
||||
0.33333333 0.50000000 0.83333333 4.629630e-03
|
||||
0.33333333 0.66666667 0.00000000 4.629630e-03
|
||||
0.33333333 0.66666667 0.16666667 4.629630e-03
|
||||
0.33333333 0.66666667 0.33333333 4.629630e-03
|
||||
0.33333333 0.66666667 0.50000000 4.629630e-03
|
||||
0.33333333 0.66666667 0.66666667 4.629630e-03
|
||||
0.33333333 0.66666667 0.83333333 4.629630e-03
|
||||
0.33333333 0.83333333 0.00000000 4.629630e-03
|
||||
0.33333333 0.83333333 0.16666667 4.629630e-03
|
||||
0.33333333 0.83333333 0.33333333 4.629630e-03
|
||||
0.33333333 0.83333333 0.50000000 4.629630e-03
|
||||
0.33333333 0.83333333 0.66666667 4.629630e-03
|
||||
0.33333333 0.83333333 0.83333333 4.629630e-03
|
||||
0.50000000 0.00000000 0.00000000 4.629630e-03
|
||||
0.50000000 0.00000000 0.16666667 4.629630e-03
|
||||
0.50000000 0.00000000 0.33333333 4.629630e-03
|
||||
0.50000000 0.00000000 0.50000000 4.629630e-03
|
||||
0.50000000 0.00000000 0.66666667 4.629630e-03
|
||||
0.50000000 0.00000000 0.83333333 4.629630e-03
|
||||
0.50000000 0.16666667 0.00000000 4.629630e-03
|
||||
0.50000000 0.16666667 0.16666667 4.629630e-03
|
||||
0.50000000 0.16666667 0.33333333 4.629630e-03
|
||||
0.50000000 0.16666667 0.50000000 4.629630e-03
|
||||
0.50000000 0.16666667 0.66666667 4.629630e-03
|
||||
0.50000000 0.16666667 0.83333333 4.629630e-03
|
||||
0.50000000 0.33333333 0.00000000 4.629630e-03
|
||||
0.50000000 0.33333333 0.16666667 4.629630e-03
|
||||
0.50000000 0.33333333 0.33333333 4.629630e-03
|
||||
0.50000000 0.33333333 0.50000000 4.629630e-03
|
||||
0.50000000 0.33333333 0.66666667 4.629630e-03
|
||||
0.50000000 0.33333333 0.83333333 4.629630e-03
|
||||
0.50000000 0.50000000 0.00000000 4.629630e-03
|
||||
0.50000000 0.50000000 0.16666667 4.629630e-03
|
||||
0.50000000 0.50000000 0.33333333 4.629630e-03
|
||||
0.50000000 0.50000000 0.50000000 4.629630e-03
|
||||
0.50000000 0.50000000 0.66666667 4.629630e-03
|
||||
0.50000000 0.50000000 0.83333333 4.629630e-03
|
||||
0.50000000 0.66666667 0.00000000 4.629630e-03
|
||||
0.50000000 0.66666667 0.16666667 4.629630e-03
|
||||
0.50000000 0.66666667 0.33333333 4.629630e-03
|
||||
0.50000000 0.66666667 0.50000000 4.629630e-03
|
||||
0.50000000 0.66666667 0.66666667 4.629630e-03
|
||||
0.50000000 0.66666667 0.83333333 4.629630e-03
|
||||
0.50000000 0.83333333 0.00000000 4.629630e-03
|
||||
0.50000000 0.83333333 0.16666667 4.629630e-03
|
||||
0.50000000 0.83333333 0.33333333 4.629630e-03
|
||||
0.50000000 0.83333333 0.50000000 4.629630e-03
|
||||
0.50000000 0.83333333 0.66666667 4.629630e-03
|
||||
0.50000000 0.83333333 0.83333333 4.629630e-03
|
||||
0.66666667 0.00000000 0.00000000 4.629630e-03
|
||||
0.66666667 0.00000000 0.16666667 4.629630e-03
|
||||
0.66666667 0.00000000 0.33333333 4.629630e-03
|
||||
0.66666667 0.00000000 0.50000000 4.629630e-03
|
||||
0.66666667 0.00000000 0.66666667 4.629630e-03
|
||||
0.66666667 0.00000000 0.83333333 4.629630e-03
|
||||
0.66666667 0.16666667 0.00000000 4.629630e-03
|
||||
0.66666667 0.16666667 0.16666667 4.629630e-03
|
||||
0.66666667 0.16666667 0.33333333 4.629630e-03
|
||||
0.66666667 0.16666667 0.50000000 4.629630e-03
|
||||
0.66666667 0.16666667 0.66666667 4.629630e-03
|
||||
0.66666667 0.16666667 0.83333333 4.629630e-03
|
||||
0.66666667 0.33333333 0.00000000 4.629630e-03
|
||||
0.66666667 0.33333333 0.16666667 4.629630e-03
|
||||
0.66666667 0.33333333 0.33333333 4.629630e-03
|
||||
0.66666667 0.33333333 0.50000000 4.629630e-03
|
||||
0.66666667 0.33333333 0.66666667 4.629630e-03
|
||||
0.66666667 0.33333333 0.83333333 4.629630e-03
|
||||
0.66666667 0.50000000 0.00000000 4.629630e-03
|
||||
0.66666667 0.50000000 0.16666667 4.629630e-03
|
||||
0.66666667 0.50000000 0.33333333 4.629630e-03
|
||||
0.66666667 0.50000000 0.50000000 4.629630e-03
|
||||
0.66666667 0.50000000 0.66666667 4.629630e-03
|
||||
0.66666667 0.50000000 0.83333333 4.629630e-03
|
||||
0.66666667 0.66666667 0.00000000 4.629630e-03
|
||||
0.66666667 0.66666667 0.16666667 4.629630e-03
|
||||
0.66666667 0.66666667 0.33333333 4.629630e-03
|
||||
0.66666667 0.66666667 0.50000000 4.629630e-03
|
||||
0.66666667 0.66666667 0.66666667 4.629630e-03
|
||||
0.66666667 0.66666667 0.83333333 4.629630e-03
|
||||
0.66666667 0.83333333 0.00000000 4.629630e-03
|
||||
0.66666667 0.83333333 0.16666667 4.629630e-03
|
||||
0.66666667 0.83333333 0.33333333 4.629630e-03
|
||||
0.66666667 0.83333333 0.50000000 4.629630e-03
|
||||
0.66666667 0.83333333 0.66666667 4.629630e-03
|
||||
0.66666667 0.83333333 0.83333333 4.629630e-03
|
||||
0.83333333 0.00000000 0.00000000 4.629630e-03
|
||||
0.83333333 0.00000000 0.16666667 4.629630e-03
|
||||
0.83333333 0.00000000 0.33333333 4.629630e-03
|
||||
0.83333333 0.00000000 0.50000000 4.629630e-03
|
||||
0.83333333 0.00000000 0.66666667 4.629630e-03
|
||||
0.83333333 0.00000000 0.83333333 4.629630e-03
|
||||
0.83333333 0.16666667 0.00000000 4.629630e-03
|
||||
0.83333333 0.16666667 0.16666667 4.629630e-03
|
||||
0.83333333 0.16666667 0.33333333 4.629630e-03
|
||||
0.83333333 0.16666667 0.50000000 4.629630e-03
|
||||
0.83333333 0.16666667 0.66666667 4.629630e-03
|
||||
0.83333333 0.16666667 0.83333333 4.629630e-03
|
||||
0.83333333 0.33333333 0.00000000 4.629630e-03
|
||||
0.83333333 0.33333333 0.16666667 4.629630e-03
|
||||
0.83333333 0.33333333 0.33333333 4.629630e-03
|
||||
0.83333333 0.33333333 0.50000000 4.629630e-03
|
||||
0.83333333 0.33333333 0.66666667 4.629630e-03
|
||||
0.83333333 0.33333333 0.83333333 4.629630e-03
|
||||
0.83333333 0.50000000 0.00000000 4.629630e-03
|
||||
0.83333333 0.50000000 0.16666667 4.629630e-03
|
||||
0.83333333 0.50000000 0.33333333 4.629630e-03
|
||||
0.83333333 0.50000000 0.50000000 4.629630e-03
|
||||
0.83333333 0.50000000 0.66666667 4.629630e-03
|
||||
0.83333333 0.50000000 0.83333333 4.629630e-03
|
||||
0.83333333 0.66666667 0.00000000 4.629630e-03
|
||||
0.83333333 0.66666667 0.16666667 4.629630e-03
|
||||
0.83333333 0.66666667 0.33333333 4.629630e-03
|
||||
0.83333333 0.66666667 0.50000000 4.629630e-03
|
||||
0.83333333 0.66666667 0.66666667 4.629630e-03
|
||||
0.83333333 0.66666667 0.83333333 4.629630e-03
|
||||
0.83333333 0.83333333 0.00000000 4.629630e-03
|
||||
0.83333333 0.83333333 0.16666667 4.629630e-03
|
||||
0.83333333 0.83333333 0.33333333 4.629630e-03
|
||||
0.83333333 0.83333333 0.50000000 4.629630e-03
|
||||
0.83333333 0.83333333 0.66666667 4.629630e-03
|
||||
0.83333333 0.83333333 0.83333333 4.629630e-03
|
||||
|
|
@ -0,0 +1,28 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
prefix='pb',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 2,
|
||||
celldm(1) = 9.2225583816,
|
||||
nat= 1 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 90,
|
||||
occupations = 'smearing',
|
||||
degauss = 0.01
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7,
|
||||
conv_thr = 1.0d-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 pb_s.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Pb 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS AUTOMATIC
|
||||
8 8 8 1 1 1
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
--
|
||||
&inputph
|
||||
recover = .false.
|
||||
prefix = 'pb',
|
||||
fildyn = 'pb.dyn',
|
||||
fildvscf = 'dvscf'
|
||||
ldisp = .true.,
|
||||
nq1=6,
|
||||
nq2=6,
|
||||
nq3=6,
|
||||
tr2_ph = 1.0d-14,
|
||||
/
|
||||
|
|
@ -0,0 +1,31 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
|
||||
import numpy as np
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
for iqpt in np.arange(1,nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix+'.dyn_q'+label+'.xml')
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
|
@ -0,0 +1,29 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
prefix='pb',
|
||||
pseudo_dir = '../../pp/',
|
||||
outdir='./',
|
||||
tprnfor = .true.,
|
||||
tstress = .true.,
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 2,
|
||||
celldm(1) = 9.2225583816,
|
||||
nat= 1 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 90,
|
||||
occupations = 'smearing',
|
||||
degauss = 0.025
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.7,
|
||||
conv_thr = 1.0d-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Pb 207.2 pb_s.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
Pb 0.000000000 0.000000000 0.000000000
|
||||
K_POINTS AUTOMATIC
|
||||
14 14 14 1 1 1
|
||||
|
||||
|
|
@ -0,0 +1,82 @@
|
|||
--
|
||||
&inputepw
|
||||
prefix = 'sic'
|
||||
amass(1) = 28.0855
|
||||
amass(2) = 12.0107
|
||||
outdir = './'
|
||||
|
||||
elph = .true.
|
||||
kmaps = .false.
|
||||
epbwrite = .true.
|
||||
epbread = .false.
|
||||
|
||||
epwwrite = .true.
|
||||
epwread = .false.
|
||||
|
||||
nbndsub = 4
|
||||
nbndskip = 0
|
||||
|
||||
wannierize = .true.
|
||||
num_iter = 300
|
||||
iprint = 2
|
||||
dis_win_max = 12
|
||||
dis_froz_max= 7
|
||||
proj(1) = 'Si:sp3'
|
||||
|
||||
iverbosity = 0
|
||||
|
||||
elinterp = .true.
|
||||
phinterp = .true.
|
||||
|
||||
tshuffle2 = .true.
|
||||
tphases = .false.
|
||||
|
||||
elecselfen = .false.
|
||||
phonselfen = .true.
|
||||
a2f = .true.
|
||||
|
||||
parallel_k = .true.
|
||||
parallel_q = .false.
|
||||
|
||||
fsthick = 2.80284905 ! eV
|
||||
eptemp = 200 ! K
|
||||
degaussw = 0.1 ! eV
|
||||
|
||||
dvscf_dir = '../phonons/save'
|
||||
filukk = './SiC.ukk'
|
||||
|
||||
nk1 = 6
|
||||
nk2 = 6
|
||||
nk3 = 6
|
||||
|
||||
nq1 = 6
|
||||
nq2 = 6
|
||||
nq3 = 6
|
||||
|
||||
nqf1 = 20
|
||||
nqf2 = 20
|
||||
nqf3 = 20
|
||||
nkf1 = 10
|
||||
nkf2 = 10
|
||||
nkf3 = 10
|
||||
|
||||
! The list of qpoints below must be identical
|
||||
! to ../phonons/qlist.dat
|
||||
/
|
||||
16 cartesian
|
||||
0.0000000 0.0000000 0.0000000 0.0092593
|
||||
-0.1666667 0.1666667 -0.1666667 0.0740741
|
||||
-0.3333333 0.3333333 -0.3333333 0.0740741
|
||||
0.5000000 -0.5000000 0.5000000 0.0370370
|
||||
0.0000000 0.3333333 0.0000000 0.0555556
|
||||
-0.1666667 0.5000000 -0.1666667 0.2222222
|
||||
0.6666667 -0.3333333 0.6666667 0.2222222
|
||||
0.5000000 -0.1666667 0.5000000 0.2222222
|
||||
0.3333333 0.0000000 0.3333333 0.1111111
|
||||
0.0000000 0.6666667 0.0000000 0.0555556
|
||||
0.8333333 -0.1666667 0.8333333 0.2222222
|
||||
0.6666667 0.0000000 0.6666667 0.1111111
|
||||
0.0000000 -1.0000000 0.0000000 0.0277778
|
||||
0.6666667 -0.3333333 1.0000000 0.2222222
|
||||
0.5000000 -0.1666667 0.8333333 0.2222222
|
||||
-0.3333333 -1.0000000 0.0000000 0.1111111
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,247 @@
|
|||
&control
|
||||
calculation = 'nscf'
|
||||
prefix = 'sic'
|
||||
wf_collect = .false.
|
||||
pseudo_dir = '../pp/'
|
||||
outdir = './'
|
||||
/
|
||||
&system
|
||||
ibrav = 2
|
||||
celldm(1) = 8.237
|
||||
nat = 2
|
||||
ntyp = 2
|
||||
ecutwfc = 60
|
||||
occupations = 'smearing'
|
||||
smearing = 'mp'
|
||||
degauss = 0.02
|
||||
nbnd = 4
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.0855 Si.pz-vbc.UPF
|
||||
C 12.01078 C.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Si 0.00 0.00 0.00
|
||||
C 0.25 0.25 0.25
|
||||
K_POINTS crystal
|
||||
216
|
||||
0.00000000 0.00000000 0.00000000 4.629630e-03
|
||||
0.00000000 0.00000000 0.16666667 4.629630e-03
|
||||
0.00000000 0.00000000 0.33333333 4.629630e-03
|
||||
0.00000000 0.00000000 0.50000000 4.629630e-03
|
||||
0.00000000 0.00000000 0.66666667 4.629630e-03
|
||||
0.00000000 0.00000000 0.83333333 4.629630e-03
|
||||
0.00000000 0.16666667 0.00000000 4.629630e-03
|
||||
0.00000000 0.16666667 0.16666667 4.629630e-03
|
||||
0.00000000 0.16666667 0.33333333 4.629630e-03
|
||||
0.00000000 0.16666667 0.50000000 4.629630e-03
|
||||
0.00000000 0.16666667 0.66666667 4.629630e-03
|
||||
0.00000000 0.16666667 0.83333333 4.629630e-03
|
||||
0.00000000 0.33333333 0.00000000 4.629630e-03
|
||||
0.00000000 0.33333333 0.16666667 4.629630e-03
|
||||
0.00000000 0.33333333 0.33333333 4.629630e-03
|
||||
0.00000000 0.33333333 0.50000000 4.629630e-03
|
||||
0.00000000 0.33333333 0.66666667 4.629630e-03
|
||||
0.00000000 0.33333333 0.83333333 4.629630e-03
|
||||
0.00000000 0.50000000 0.00000000 4.629630e-03
|
||||
0.00000000 0.50000000 0.16666667 4.629630e-03
|
||||
0.00000000 0.50000000 0.33333333 4.629630e-03
|
||||
0.00000000 0.50000000 0.50000000 4.629630e-03
|
||||
0.00000000 0.50000000 0.66666667 4.629630e-03
|
||||
0.00000000 0.50000000 0.83333333 4.629630e-03
|
||||
0.00000000 0.66666667 0.00000000 4.629630e-03
|
||||
0.00000000 0.66666667 0.16666667 4.629630e-03
|
||||
0.00000000 0.66666667 0.33333333 4.629630e-03
|
||||
0.00000000 0.66666667 0.50000000 4.629630e-03
|
||||
0.00000000 0.66666667 0.66666667 4.629630e-03
|
||||
0.00000000 0.66666667 0.83333333 4.629630e-03
|
||||
0.00000000 0.83333333 0.00000000 4.629630e-03
|
||||
0.00000000 0.83333333 0.16666667 4.629630e-03
|
||||
0.00000000 0.83333333 0.33333333 4.629630e-03
|
||||
0.00000000 0.83333333 0.50000000 4.629630e-03
|
||||
0.00000000 0.83333333 0.66666667 4.629630e-03
|
||||
0.00000000 0.83333333 0.83333333 4.629630e-03
|
||||
0.16666667 0.00000000 0.00000000 4.629630e-03
|
||||
0.16666667 0.00000000 0.16666667 4.629630e-03
|
||||
0.16666667 0.00000000 0.33333333 4.629630e-03
|
||||
0.16666667 0.00000000 0.50000000 4.629630e-03
|
||||
0.16666667 0.00000000 0.66666667 4.629630e-03
|
||||
0.16666667 0.00000000 0.83333333 4.629630e-03
|
||||
0.16666667 0.16666667 0.00000000 4.629630e-03
|
||||
0.16666667 0.16666667 0.16666667 4.629630e-03
|
||||
0.16666667 0.16666667 0.33333333 4.629630e-03
|
||||
0.16666667 0.16666667 0.50000000 4.629630e-03
|
||||
0.16666667 0.16666667 0.66666667 4.629630e-03
|
||||
0.16666667 0.16666667 0.83333333 4.629630e-03
|
||||
0.16666667 0.33333333 0.00000000 4.629630e-03
|
||||
0.16666667 0.33333333 0.16666667 4.629630e-03
|
||||
0.16666667 0.33333333 0.33333333 4.629630e-03
|
||||
0.16666667 0.33333333 0.50000000 4.629630e-03
|
||||
0.16666667 0.33333333 0.66666667 4.629630e-03
|
||||
0.16666667 0.33333333 0.83333333 4.629630e-03
|
||||
0.16666667 0.50000000 0.00000000 4.629630e-03
|
||||
0.16666667 0.50000000 0.16666667 4.629630e-03
|
||||
0.16666667 0.50000000 0.33333333 4.629630e-03
|
||||
0.16666667 0.50000000 0.50000000 4.629630e-03
|
||||
0.16666667 0.50000000 0.66666667 4.629630e-03
|
||||
0.16666667 0.50000000 0.83333333 4.629630e-03
|
||||
0.16666667 0.66666667 0.00000000 4.629630e-03
|
||||
0.16666667 0.66666667 0.16666667 4.629630e-03
|
||||
0.16666667 0.66666667 0.33333333 4.629630e-03
|
||||
0.16666667 0.66666667 0.50000000 4.629630e-03
|
||||
0.16666667 0.66666667 0.66666667 4.629630e-03
|
||||
0.16666667 0.66666667 0.83333333 4.629630e-03
|
||||
0.16666667 0.83333333 0.00000000 4.629630e-03
|
||||
0.16666667 0.83333333 0.16666667 4.629630e-03
|
||||
0.16666667 0.83333333 0.33333333 4.629630e-03
|
||||
0.16666667 0.83333333 0.50000000 4.629630e-03
|
||||
0.16666667 0.83333333 0.66666667 4.629630e-03
|
||||
0.16666667 0.83333333 0.83333333 4.629630e-03
|
||||
0.33333333 0.00000000 0.00000000 4.629630e-03
|
||||
0.33333333 0.00000000 0.16666667 4.629630e-03
|
||||
0.33333333 0.00000000 0.33333333 4.629630e-03
|
||||
0.33333333 0.00000000 0.50000000 4.629630e-03
|
||||
0.33333333 0.00000000 0.66666667 4.629630e-03
|
||||
0.33333333 0.00000000 0.83333333 4.629630e-03
|
||||
0.33333333 0.16666667 0.00000000 4.629630e-03
|
||||
0.33333333 0.16666667 0.16666667 4.629630e-03
|
||||
0.33333333 0.16666667 0.33333333 4.629630e-03
|
||||
0.33333333 0.16666667 0.50000000 4.629630e-03
|
||||
0.33333333 0.16666667 0.66666667 4.629630e-03
|
||||
0.33333333 0.16666667 0.83333333 4.629630e-03
|
||||
0.33333333 0.33333333 0.00000000 4.629630e-03
|
||||
0.33333333 0.33333333 0.16666667 4.629630e-03
|
||||
0.33333333 0.33333333 0.33333333 4.629630e-03
|
||||
0.33333333 0.33333333 0.50000000 4.629630e-03
|
||||
0.33333333 0.33333333 0.66666667 4.629630e-03
|
||||
0.33333333 0.33333333 0.83333333 4.629630e-03
|
||||
0.33333333 0.50000000 0.00000000 4.629630e-03
|
||||
0.33333333 0.50000000 0.16666667 4.629630e-03
|
||||
0.33333333 0.50000000 0.33333333 4.629630e-03
|
||||
0.33333333 0.50000000 0.50000000 4.629630e-03
|
||||
0.33333333 0.50000000 0.66666667 4.629630e-03
|
||||
0.33333333 0.50000000 0.83333333 4.629630e-03
|
||||
0.33333333 0.66666667 0.00000000 4.629630e-03
|
||||
0.33333333 0.66666667 0.16666667 4.629630e-03
|
||||
0.33333333 0.66666667 0.33333333 4.629630e-03
|
||||
0.33333333 0.66666667 0.50000000 4.629630e-03
|
||||
0.33333333 0.66666667 0.66666667 4.629630e-03
|
||||
0.33333333 0.66666667 0.83333333 4.629630e-03
|
||||
0.33333333 0.83333333 0.00000000 4.629630e-03
|
||||
0.33333333 0.83333333 0.16666667 4.629630e-03
|
||||
0.33333333 0.83333333 0.33333333 4.629630e-03
|
||||
0.33333333 0.83333333 0.50000000 4.629630e-03
|
||||
0.33333333 0.83333333 0.66666667 4.629630e-03
|
||||
0.33333333 0.83333333 0.83333333 4.629630e-03
|
||||
0.50000000 0.00000000 0.00000000 4.629630e-03
|
||||
0.50000000 0.00000000 0.16666667 4.629630e-03
|
||||
0.50000000 0.00000000 0.33333333 4.629630e-03
|
||||
0.50000000 0.00000000 0.50000000 4.629630e-03
|
||||
0.50000000 0.00000000 0.66666667 4.629630e-03
|
||||
0.50000000 0.00000000 0.83333333 4.629630e-03
|
||||
0.50000000 0.16666667 0.00000000 4.629630e-03
|
||||
0.50000000 0.16666667 0.16666667 4.629630e-03
|
||||
0.50000000 0.16666667 0.33333333 4.629630e-03
|
||||
0.50000000 0.16666667 0.50000000 4.629630e-03
|
||||
0.50000000 0.16666667 0.66666667 4.629630e-03
|
||||
0.50000000 0.16666667 0.83333333 4.629630e-03
|
||||
0.50000000 0.33333333 0.00000000 4.629630e-03
|
||||
0.50000000 0.33333333 0.16666667 4.629630e-03
|
||||
0.50000000 0.33333333 0.33333333 4.629630e-03
|
||||
0.50000000 0.33333333 0.50000000 4.629630e-03
|
||||
0.50000000 0.33333333 0.66666667 4.629630e-03
|
||||
0.50000000 0.33333333 0.83333333 4.629630e-03
|
||||
0.50000000 0.50000000 0.00000000 4.629630e-03
|
||||
0.50000000 0.50000000 0.16666667 4.629630e-03
|
||||
0.50000000 0.50000000 0.33333333 4.629630e-03
|
||||
0.50000000 0.50000000 0.50000000 4.629630e-03
|
||||
0.50000000 0.50000000 0.66666667 4.629630e-03
|
||||
0.50000000 0.50000000 0.83333333 4.629630e-03
|
||||
0.50000000 0.66666667 0.00000000 4.629630e-03
|
||||
0.50000000 0.66666667 0.16666667 4.629630e-03
|
||||
0.50000000 0.66666667 0.33333333 4.629630e-03
|
||||
0.50000000 0.66666667 0.50000000 4.629630e-03
|
||||
0.50000000 0.66666667 0.66666667 4.629630e-03
|
||||
0.50000000 0.66666667 0.83333333 4.629630e-03
|
||||
0.50000000 0.83333333 0.00000000 4.629630e-03
|
||||
0.50000000 0.83333333 0.16666667 4.629630e-03
|
||||
0.50000000 0.83333333 0.33333333 4.629630e-03
|
||||
0.50000000 0.83333333 0.50000000 4.629630e-03
|
||||
0.50000000 0.83333333 0.66666667 4.629630e-03
|
||||
0.50000000 0.83333333 0.83333333 4.629630e-03
|
||||
0.66666667 0.00000000 0.00000000 4.629630e-03
|
||||
0.66666667 0.00000000 0.16666667 4.629630e-03
|
||||
0.66666667 0.00000000 0.33333333 4.629630e-03
|
||||
0.66666667 0.00000000 0.50000000 4.629630e-03
|
||||
0.66666667 0.00000000 0.66666667 4.629630e-03
|
||||
0.66666667 0.00000000 0.83333333 4.629630e-03
|
||||
0.66666667 0.16666667 0.00000000 4.629630e-03
|
||||
0.66666667 0.16666667 0.16666667 4.629630e-03
|
||||
0.66666667 0.16666667 0.33333333 4.629630e-03
|
||||
0.66666667 0.16666667 0.50000000 4.629630e-03
|
||||
0.66666667 0.16666667 0.66666667 4.629630e-03
|
||||
0.66666667 0.16666667 0.83333333 4.629630e-03
|
||||
0.66666667 0.33333333 0.00000000 4.629630e-03
|
||||
0.66666667 0.33333333 0.16666667 4.629630e-03
|
||||
0.66666667 0.33333333 0.33333333 4.629630e-03
|
||||
0.66666667 0.33333333 0.50000000 4.629630e-03
|
||||
0.66666667 0.33333333 0.66666667 4.629630e-03
|
||||
0.66666667 0.33333333 0.83333333 4.629630e-03
|
||||
0.66666667 0.50000000 0.00000000 4.629630e-03
|
||||
0.66666667 0.50000000 0.16666667 4.629630e-03
|
||||
0.66666667 0.50000000 0.33333333 4.629630e-03
|
||||
0.66666667 0.50000000 0.50000000 4.629630e-03
|
||||
0.66666667 0.50000000 0.66666667 4.629630e-03
|
||||
0.66666667 0.50000000 0.83333333 4.629630e-03
|
||||
0.66666667 0.66666667 0.00000000 4.629630e-03
|
||||
0.66666667 0.66666667 0.16666667 4.629630e-03
|
||||
0.66666667 0.66666667 0.33333333 4.629630e-03
|
||||
0.66666667 0.66666667 0.50000000 4.629630e-03
|
||||
0.66666667 0.66666667 0.66666667 4.629630e-03
|
||||
0.66666667 0.66666667 0.83333333 4.629630e-03
|
||||
0.66666667 0.83333333 0.00000000 4.629630e-03
|
||||
0.66666667 0.83333333 0.16666667 4.629630e-03
|
||||
0.66666667 0.83333333 0.33333333 4.629630e-03
|
||||
0.66666667 0.83333333 0.50000000 4.629630e-03
|
||||
0.66666667 0.83333333 0.66666667 4.629630e-03
|
||||
0.66666667 0.83333333 0.83333333 4.629630e-03
|
||||
0.83333333 0.00000000 0.00000000 4.629630e-03
|
||||
0.83333333 0.00000000 0.16666667 4.629630e-03
|
||||
0.83333333 0.00000000 0.33333333 4.629630e-03
|
||||
0.83333333 0.00000000 0.50000000 4.629630e-03
|
||||
0.83333333 0.00000000 0.66666667 4.629630e-03
|
||||
0.83333333 0.00000000 0.83333333 4.629630e-03
|
||||
0.83333333 0.16666667 0.00000000 4.629630e-03
|
||||
0.83333333 0.16666667 0.16666667 4.629630e-03
|
||||
0.83333333 0.16666667 0.33333333 4.629630e-03
|
||||
0.83333333 0.16666667 0.50000000 4.629630e-03
|
||||
0.83333333 0.16666667 0.66666667 4.629630e-03
|
||||
0.83333333 0.16666667 0.83333333 4.629630e-03
|
||||
0.83333333 0.33333333 0.00000000 4.629630e-03
|
||||
0.83333333 0.33333333 0.16666667 4.629630e-03
|
||||
0.83333333 0.33333333 0.33333333 4.629630e-03
|
||||
0.83333333 0.33333333 0.50000000 4.629630e-03
|
||||
0.83333333 0.33333333 0.66666667 4.629630e-03
|
||||
0.83333333 0.33333333 0.83333333 4.629630e-03
|
||||
0.83333333 0.50000000 0.00000000 4.629630e-03
|
||||
0.83333333 0.50000000 0.16666667 4.629630e-03
|
||||
0.83333333 0.50000000 0.33333333 4.629630e-03
|
||||
0.83333333 0.50000000 0.50000000 4.629630e-03
|
||||
0.83333333 0.50000000 0.66666667 4.629630e-03
|
||||
0.83333333 0.50000000 0.83333333 4.629630e-03
|
||||
0.83333333 0.66666667 0.00000000 4.629630e-03
|
||||
0.83333333 0.66666667 0.16666667 4.629630e-03
|
||||
0.83333333 0.66666667 0.33333333 4.629630e-03
|
||||
0.83333333 0.66666667 0.50000000 4.629630e-03
|
||||
0.83333333 0.66666667 0.66666667 4.629630e-03
|
||||
0.83333333 0.66666667 0.83333333 4.629630e-03
|
||||
0.83333333 0.83333333 0.00000000 4.629630e-03
|
||||
0.83333333 0.83333333 0.16666667 4.629630e-03
|
||||
0.83333333 0.83333333 0.33333333 4.629630e-03
|
||||
0.83333333 0.83333333 0.50000000 4.629630e-03
|
||||
0.83333333 0.83333333 0.66666667 4.629630e-03
|
||||
0.83333333 0.83333333 0.83333333 4.629630e-03
|
||||
|
|
@ -0,0 +1,282 @@
|
|||
|
||||
#Spatial decay of Hamiltonian in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.249298923925939
|
||||
3.08216014987534 0.134685990407450
|
||||
3.08216014987534 0.134685990679221
|
||||
3.08216014987534 0.134685990679220
|
||||
3.08216014987534 0.134685990407450
|
||||
3.08216014987534 0.134685990679221
|
||||
3.08216014987534 0.134685990407452
|
||||
3.08216014987534 0.134685990407452
|
||||
3.08216014987534 0.134685990679221
|
||||
3.08216014987534 0.134685990407450
|
||||
3.08216014987534 0.134685990679220
|
||||
3.08216014987534 0.134685990679221
|
||||
3.08216014987534 0.134685990407450
|
||||
4.35883268535960 2.855943849708102E-003
|
||||
4.35883268535960 2.855943849707859E-003
|
||||
4.35883268535960 2.855943849708158E-003
|
||||
4.35883268535960 2.855943849708158E-003
|
||||
4.35883268535960 2.855943849707859E-003
|
||||
4.35883268535960 2.855943849708102E-003
|
||||
5.33845797664820 5.004404942688426E-003
|
||||
5.33845797664820 5.004404942687980E-003
|
||||
5.33845797664820 5.004404623518161E-003
|
||||
5.33845797664820 5.004404930289382E-003
|
||||
5.33845797664820 5.004404623518593E-003
|
||||
5.33845797664820 5.004404930288957E-003
|
||||
5.33845797664820 5.004404942688339E-003
|
||||
5.33845797664820 5.004404623518194E-003
|
||||
5.33845797664820 5.004404942688191E-003
|
||||
5.33845797664820 5.004404942688861E-003
|
||||
5.33845797664820 5.004404930289441E-003
|
||||
5.33845797664820 5.004404942689012E-003
|
||||
5.33845797664820 5.004404942689012E-003
|
||||
5.33845797664820 5.004404930289441E-003
|
||||
5.33845797664820 5.004404942688861E-003
|
||||
5.33845797664820 5.004404942688191E-003
|
||||
5.33845797664820 5.004404623518194E-003
|
||||
5.33845797664820 5.004404942688340E-003
|
||||
5.33845797664820 5.004404930288957E-003
|
||||
5.33845797664820 5.004404623518593E-003
|
||||
5.33845797664820 5.004404930289384E-003
|
||||
5.33845797664820 5.004404623518162E-003
|
||||
5.33845797664820 5.004404942687977E-003
|
||||
5.33845797664820 5.004404942688424E-003
|
||||
6.16432029975068 1.362917999624644E-002
|
||||
6.16432029975068 1.362918207459070E-002
|
||||
6.16432029975068 1.362918207459017E-002
|
||||
6.16432029975068 1.362917999624601E-002
|
||||
6.16432029975068 1.362918207459109E-002
|
||||
6.16432029975068 1.362917999624644E-002
|
||||
6.16432029975068 1.362917999624644E-002
|
||||
6.16432029975068 1.362918207459109E-002
|
||||
6.16432029975068 1.362917999624601E-002
|
||||
6.16432029975068 1.362918207459017E-002
|
||||
6.16432029975068 1.362918207459070E-002
|
||||
6.16432029975068 1.362917999624644E-002
|
||||
6.89191961266221 3.032470754804773E-004
|
||||
6.89191961266221 3.032503186933668E-004
|
||||
6.89191961266221 3.032470754789386E-004
|
||||
6.89191961266221 3.032503186941971E-004
|
||||
6.89191961266221 3.032503186941389E-004
|
||||
6.89191961266221 3.032503186933869E-004
|
||||
6.89191961266221 3.032470754799001E-004
|
||||
6.89191961266221 3.032503186942461E-004
|
||||
6.89191961266221 3.032470754803133E-004
|
||||
6.89191961266221 3.032470754805025E-004
|
||||
6.89191961266221 3.032503186943187E-004
|
||||
6.89191961266221 3.032470754804838E-004
|
||||
6.89191961266221 3.032470754804838E-004
|
||||
6.89191961266221 3.032503186943187E-004
|
||||
6.89191961266221 3.032470754805025E-004
|
||||
6.89191961266221 3.032470754803133E-004
|
||||
6.89191961266221 3.032503186942461E-004
|
||||
6.89191961266221 3.032470754798997E-004
|
||||
6.89191961266221 3.032503186933878E-004
|
||||
6.89191961266221 3.032503186941381E-004
|
||||
6.89191961266221 3.032503186941970E-004
|
||||
6.89191961266221 3.032470754789443E-004
|
||||
6.89191961266221 3.032503186933668E-004
|
||||
6.89191961266221 3.032470754804773E-004
|
||||
7.54971967273471 2.246701981412128E-004
|
||||
7.54971967273471 2.246702362615248E-004
|
||||
7.54971967273471 2.246701981412727E-004
|
||||
7.54971967273471 2.246701981409793E-004
|
||||
7.54971967273471 2.246701981409793E-004
|
||||
7.54971967273471 2.246701981412727E-004
|
||||
7.54971967273471 2.246702362615248E-004
|
||||
7.54971967273471 2.246701981412128E-004
|
||||
8.15462925744372 5.296323481425494E-004
|
||||
8.15462925744372 5.296294382239772E-004
|
||||
8.15462925744372 5.296323481424735E-004
|
||||
8.15462925744372 5.296293646299422E-004
|
||||
8.15462925744372 5.296294382244587E-004
|
||||
8.15462925744372 5.296293646298469E-004
|
||||
8.15462925744372 5.296326228139371E-004
|
||||
8.15462925744372 5.296293646290731E-004
|
||||
8.15462925744372 5.296326228133286E-004
|
||||
8.15462925744372 5.296294382243714E-004
|
||||
8.15462925744372 5.296293646299697E-004
|
||||
8.15462925744372 5.296294382236902E-004
|
||||
8.15462925744372 5.296326228133932E-004
|
||||
8.15462925744372 5.296293646301027E-004
|
||||
8.15462925744372 5.296326228136508E-004
|
||||
8.15462925744372 5.296323481424207E-004
|
||||
8.15462925744372 5.296293646304965E-004
|
||||
8.15462925744372 5.296323481426793E-004
|
||||
8.15462925744372 5.296323481423469E-004
|
||||
8.15462925744372 5.296294382240414E-004
|
||||
8.15462925744372 5.296326228144068E-004
|
||||
8.15462925744372 5.296294382243370E-004
|
||||
8.15462925744372 5.296326228129261E-004
|
||||
8.15462925744372 5.296323481422699E-004
|
||||
8.15462925744372 5.296323481422699E-004
|
||||
8.15462925744372 5.296326228129261E-004
|
||||
8.15462925744372 5.296294382243370E-004
|
||||
8.15462925744372 5.296326228144068E-004
|
||||
8.15462925744372 5.296294382240414E-004
|
||||
8.15462925744372 5.296323481423469E-004
|
||||
8.15462925744372 5.296323481426793E-004
|
||||
8.15462925744372 5.296293646304966E-004
|
||||
8.15462925744372 5.296323481424209E-004
|
||||
8.15462925744372 5.296326228136508E-004
|
||||
8.15462925744372 5.296293646301028E-004
|
||||
8.15462925744372 5.296326228133928E-004
|
||||
8.15462925744372 5.296294382236889E-004
|
||||
8.15462925744372 5.296293646299697E-004
|
||||
8.15462925744372 5.296294382243714E-004
|
||||
8.15462925744372 5.296326228133291E-004
|
||||
8.15462925744372 5.296293646290731E-004
|
||||
8.15462925744372 5.296326228139362E-004
|
||||
8.15462925744372 5.296293646298465E-004
|
||||
8.15462925744372 5.296294382244587E-004
|
||||
8.15462925744372 5.296293646299422E-004
|
||||
8.15462925744372 5.296323481424762E-004
|
||||
8.15462925744372 5.296294382239772E-004
|
||||
8.15462925744372 5.296323481425499E-004
|
||||
8.71766537071920 4.266071809282893E-005
|
||||
8.71766537071920 4.266071809263259E-005
|
||||
8.71766537071920 4.266071809278828E-005
|
||||
8.71766537071920 4.266071809278828E-005
|
||||
8.71766537071920 4.266071809263259E-005
|
||||
8.71766537071920 4.266071809282893E-005
|
||||
9.24648044962603 5.060948455953384E-005
|
||||
9.24648044962603 2.453616543044734E-003
|
||||
9.24648044962603 2.453609964323726E-003
|
||||
9.24648044962603 5.060948455907176E-005
|
||||
9.24648044962603 5.060934680614420E-005
|
||||
9.24648044962603 2.453609964323473E-003
|
||||
9.24648044962603 5.060945004675558E-005
|
||||
9.24648044962603 5.060934680630629E-005
|
||||
9.24648044962603 5.060945004643902E-005
|
||||
9.24648044962603 5.060948455976272E-005
|
||||
9.24648044962603 5.060934680600944E-005
|
||||
9.24648044962603 5.060948455958453E-005
|
||||
9.24648044962603 5.060948455943822E-005
|
||||
9.24648044962603 5.060948455945990E-005
|
||||
9.24648044962603 5.060945004669117E-005
|
||||
9.24648044962603 2.453616543044986E-003
|
||||
9.24648044962603 2.453609964324388E-003
|
||||
9.24648044962603 2.453616543044823E-003
|
||||
9.24648044962603 2.453616543044823E-003
|
||||
9.24648044962603 2.453609964324388E-003
|
||||
9.24648044962603 2.453616543044986E-003
|
||||
9.24648044962603 5.060945004669117E-005
|
||||
9.24648044962603 5.060948455945990E-005
|
||||
9.24648044962603 5.060948455943822E-005
|
||||
9.24648044962603 5.060948455958453E-005
|
||||
9.24648044962603 5.060934680600944E-005
|
||||
9.24648044962603 5.060948455976272E-005
|
||||
9.24648044962603 5.060945004643902E-005
|
||||
9.24648044962603 5.060934680630629E-005
|
||||
9.24648044962603 5.060945004675558E-005
|
||||
9.24648044962603 2.453609964323473E-003
|
||||
9.24648044962603 5.060934680614420E-005
|
||||
9.24648044962603 5.060948455907176E-005
|
||||
9.24648044962603 2.453609964323726E-003
|
||||
9.24648044962603 2.453616543044733E-003
|
||||
9.24648044962603 5.060948455953374E-005
|
||||
9.74664618701202 8.700135233411107E-005
|
||||
9.74664618701202 8.700128073205351E-005
|
||||
9.74664618701202 8.700135233404786E-005
|
||||
9.74664618701202 8.700128073178012E-005
|
||||
9.74664618701202 8.700128073232060E-005
|
||||
9.74664618701202 8.700128073219646E-005
|
||||
9.74664618701202 8.700135233402737E-005
|
||||
9.74664618701202 8.700128073197398E-005
|
||||
9.74664618701202 8.700135233382549E-005
|
||||
9.74664618701202 8.700135233352842E-005
|
||||
9.74664618701202 8.700128073199913E-005
|
||||
9.74664618701202 8.700135233375458E-005
|
||||
9.74664618701202 8.700135233375458E-005
|
||||
9.74664618701202 8.700128073199913E-005
|
||||
9.74664618701202 8.700135233352842E-005
|
||||
9.74664618701202 8.700135233382549E-005
|
||||
9.74664618701202 8.700128073197398E-005
|
||||
9.74664618701202 8.700135233402737E-005
|
||||
9.74664618701202 8.700128073219646E-005
|
||||
9.74664618701202 8.700128073232060E-005
|
||||
9.74664618701202 8.700128073178012E-005
|
||||
9.74664618701202 8.700135233404786E-005
|
||||
9.74664618701202 8.700128073205351E-005
|
||||
9.74664618701202 8.700135233411107E-005
|
||||
10.2223687609221 7.894074965551063E-005
|
||||
10.2223687609221 7.894076640992110E-005
|
||||
10.2223687609221 7.894076641016667E-005
|
||||
10.2223687609221 7.894076615378364E-005
|
||||
10.2223687609221 7.894076641005266E-005
|
||||
10.2223687609221 7.894076641094729E-005
|
||||
10.2223687609221 7.894076615388469E-005
|
||||
10.2223687609221 7.894076640999482E-005
|
||||
10.2223687609221 7.894076615410728E-005
|
||||
10.2223687609221 7.894074965581805E-005
|
||||
10.2223687609221 7.894076641003098E-005
|
||||
10.2223687609221 7.894074965561102E-005
|
||||
10.2223687609221 7.894074965561092E-005
|
||||
10.2223687609221 7.894076641003125E-005
|
||||
10.2223687609221 7.894074965581773E-005
|
||||
10.2223687609221 7.894076615410706E-005
|
||||
10.2223687609221 7.894076640999151E-005
|
||||
10.2223687609221 7.894076615388317E-005
|
||||
10.2223687609221 7.894076641094751E-005
|
||||
10.2223687609221 7.894076641005039E-005
|
||||
10.2223687609221 7.894076615378104E-005
|
||||
10.2223687609221 7.894076641016580E-005
|
||||
10.2223687609221 7.894076640992272E-005
|
||||
10.2223687609221 7.894074965551258E-005
|
||||
10.6769159532964 2.721495121004629E-005
|
||||
10.6769159532964 2.721495121029913E-005
|
||||
10.6769159532964 2.721469939875941E-005
|
||||
10.6769159532964 2.721495121078832E-005
|
||||
10.6769159532964 2.721469939853552E-005
|
||||
10.6769159532964 2.721495121050296E-005
|
||||
10.6769159532964 2.721495121007177E-005
|
||||
10.6769159532964 2.721469939876364E-005
|
||||
10.6769159532964 2.721495121039280E-005
|
||||
10.6769159532964 2.721495120972401E-005
|
||||
10.6769159532964 2.721495121055473E-005
|
||||
10.6769159532964 2.721495121012571E-005
|
||||
10.6769159532964 2.721495121012560E-005
|
||||
10.6769159532964 2.721495121055559E-005
|
||||
10.6769159532964 2.721495120972390E-005
|
||||
10.6769159532964 2.721495121039280E-005
|
||||
10.6769159532964 2.721469939876266E-005
|
||||
10.6769159532964 2.721495121007058E-005
|
||||
10.6769159532964 2.721495121050231E-005
|
||||
10.6769159532964 2.721469939853509E-005
|
||||
10.6769159532964 2.721495121078658E-005
|
||||
10.6769159532964 2.721469939876006E-005
|
||||
10.6769159532964 2.721495121029891E-005
|
||||
10.6769159532964 2.721495121004862E-005
|
||||
11.1128864595673 4.055521969092166E-005
|
||||
11.1128864595673 4.055522189292640E-005
|
||||
11.1128864595673 4.055521969094302E-005
|
||||
11.1128864595673 4.055522189291952E-005
|
||||
11.1128864595673 4.055522189385882E-005
|
||||
11.1128864595673 4.055522189385752E-005
|
||||
11.1128864595673 4.055521969120789E-005
|
||||
11.1128864595673 4.055522189380618E-005
|
||||
11.1128864595673 4.055521969153900E-005
|
||||
11.1128864595673 4.055521969153933E-005
|
||||
11.1128864595673 4.055522189379924E-005
|
||||
11.1128864595673 4.055521969122860E-005
|
||||
11.1128864595673 4.055521969122860E-005
|
||||
11.1128864595673 4.055522189379924E-005
|
||||
11.1128864595673 4.055521969153933E-005
|
||||
11.1128864595673 4.055521969153900E-005
|
||||
11.1128864595673 4.055522189380618E-005
|
||||
11.1128864595673 4.055521969120789E-005
|
||||
11.1128864595673 4.055522189385752E-005
|
||||
11.1128864595673 4.055522189385882E-005
|
||||
11.1128864595673 4.055522189291952E-005
|
||||
11.1128864595673 4.055521969094302E-005
|
||||
11.1128864595673 4.055522189292640E-005
|
||||
11.1128864595673 4.055521969092166E-005
|
||||
13.0764980560788 9.946576293788775E-006
|
||||
13.0764980560788 9.946576293791160E-006
|
||||
13.0764980560788 9.946576293792028E-006
|
||||
13.0764980560788 9.946576293792028E-006
|
||||
13.0764980560788 9.946576293791160E-006
|
||||
13.0764980560788 9.946576293788775E-006
|
||||
|
|
@ -0,0 +1,282 @@
|
|||
|
||||
#Spatial decay of Dipole in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.122962208047772
|
||||
3.08216014987534 0.200753902639316
|
||||
3.08216014987534 0.200753902361085
|
||||
3.08216014987534 0.200753902361084
|
||||
3.08216014987534 0.200753902639317
|
||||
3.08216014987534 0.200753902361086
|
||||
3.08216014987534 0.200753902639319
|
||||
3.08216014987534 0.200753902639319
|
||||
3.08216014987534 0.200753902361086
|
||||
3.08216014987534 0.200753902639317
|
||||
3.08216014987534 0.200753902361084
|
||||
3.08216014987534 0.200753902361085
|
||||
3.08216014987534 0.200753902639316
|
||||
4.35883268535960 1.022110429774596E-002
|
||||
4.35883268535960 1.022110429774645E-002
|
||||
4.35883268535960 1.022110429774624E-002
|
||||
4.35883268535960 1.022110429774624E-002
|
||||
4.35883268535960 1.022110429774645E-002
|
||||
4.35883268535960 1.022110429774595E-002
|
||||
5.33845797664820 8.962717964464345E-003
|
||||
5.33845797664820 8.962717964464070E-003
|
||||
5.33845797664820 8.962718022713359E-003
|
||||
5.33845797664820 8.962717933080802E-003
|
||||
5.33845797664820 8.962718022713678E-003
|
||||
5.33845797664820 8.962717933081028E-003
|
||||
5.33845797664820 8.962717964464158E-003
|
||||
5.33845797664820 8.962718022714016E-003
|
||||
5.33845797664820 8.962717964464909E-003
|
||||
5.33845797664820 8.962717964464375E-003
|
||||
5.33845797664820 8.962717933080984E-003
|
||||
5.33845797664820 8.962717964464319E-003
|
||||
5.33845797664820 8.962717964464321E-003
|
||||
5.33845797664820 8.962717933080986E-003
|
||||
5.33845797664820 8.962717964464375E-003
|
||||
5.33845797664820 8.962717964464913E-003
|
||||
5.33845797664820 8.962718022714021E-003
|
||||
5.33845797664820 8.962717964464163E-003
|
||||
5.33845797664820 8.962717933081033E-003
|
||||
5.33845797664820 8.962718022713674E-003
|
||||
5.33845797664820 8.962717933080799E-003
|
||||
5.33845797664820 8.962718022713355E-003
|
||||
5.33845797664820 8.962717964464071E-003
|
||||
5.33845797664820 8.962717964464347E-003
|
||||
6.16432029975068 4.366522471979978E-002
|
||||
6.16432029975068 4.366522214466535E-002
|
||||
6.16432029975068 4.366522214466512E-002
|
||||
6.16432029975068 4.366522471979988E-002
|
||||
6.16432029975068 4.366522214466599E-002
|
||||
6.16432029975068 4.366522471980062E-002
|
||||
6.16432029975068 4.366522471980062E-002
|
||||
6.16432029975068 4.366522214466598E-002
|
||||
6.16432029975068 4.366522471979989E-002
|
||||
6.16432029975068 4.366522214466512E-002
|
||||
6.16432029975068 4.366522214466536E-002
|
||||
6.16432029975068 4.366522471979978E-002
|
||||
6.89191961266221 1.728175747544287E-003
|
||||
6.89191961266221 1.728175561151005E-003
|
||||
6.89191961266221 1.728175747543821E-003
|
||||
6.89191961266221 1.728175561151216E-003
|
||||
6.89191961266221 1.728175561151048E-003
|
||||
6.89191961266221 1.728175561150835E-003
|
||||
6.89191961266221 1.728175747544628E-003
|
||||
6.89191961266221 1.728175561150947E-003
|
||||
6.89191961266221 1.728175747544396E-003
|
||||
6.89191961266221 1.728175747544756E-003
|
||||
6.89191961266221 1.728175561150761E-003
|
||||
6.89191961266221 1.728175747544530E-003
|
||||
6.89191961266221 1.728175747544529E-003
|
||||
6.89191961266221 1.728175561150761E-003
|
||||
6.89191961266221 1.728175747544755E-003
|
||||
6.89191961266221 1.728175747544398E-003
|
||||
6.89191961266221 1.728175561150948E-003
|
||||
6.89191961266221 1.728175747544631E-003
|
||||
6.89191961266221 1.728175561150833E-003
|
||||
6.89191961266221 1.728175561151049E-003
|
||||
6.89191961266221 1.728175561151211E-003
|
||||
6.89191961266221 1.728175747543827E-003
|
||||
6.89191961266221 1.728175561151006E-003
|
||||
6.89191961266221 1.728175747544284E-003
|
||||
7.54971967273471 1.073258780888240E-003
|
||||
7.54971967273471 1.073258630178383E-003
|
||||
7.54971967273471 1.073258780888006E-003
|
||||
7.54971967273471 1.073258780888213E-003
|
||||
7.54971967273471 1.073258780888212E-003
|
||||
7.54971967273471 1.073258780888007E-003
|
||||
7.54971967273471 1.073258630178384E-003
|
||||
7.54971967273471 1.073258780888237E-003
|
||||
8.15462925744372 1.871728072650100E-003
|
||||
8.15462925744372 1.871728279181715E-003
|
||||
8.15462925744372 1.871728072650259E-003
|
||||
8.15462925744372 1.871728364065462E-003
|
||||
8.15462925744372 1.871728279182573E-003
|
||||
8.15462925744372 1.871728364065892E-003
|
||||
8.15462925744372 1.871728051350621E-003
|
||||
8.15462925744372 1.871728364065597E-003
|
||||
8.15462925744372 1.871728051350716E-003
|
||||
8.15462925744372 1.871728279182291E-003
|
||||
8.15462925744372 1.871728364065543E-003
|
||||
8.15462925744372 1.871728279182170E-003
|
||||
8.15462925744372 1.871728051350005E-003
|
||||
8.15462925744372 1.871728364065317E-003
|
||||
8.15462925744372 1.871728051350680E-003
|
||||
8.15462925744372 1.871728072649576E-003
|
||||
8.15462925744372 1.871728364065912E-003
|
||||
8.15462925744372 1.871728072649894E-003
|
||||
8.15462925744372 1.871728072650120E-003
|
||||
8.15462925744372 1.871728279181914E-003
|
||||
8.15462925744372 1.871728051350692E-003
|
||||
8.15462925744372 1.871728279181804E-003
|
||||
8.15462925744372 1.871728051351038E-003
|
||||
8.15462925744372 1.871728072649535E-003
|
||||
8.15462925744372 1.871728072649535E-003
|
||||
8.15462925744372 1.871728051351037E-003
|
||||
8.15462925744372 1.871728279181804E-003
|
||||
8.15462925744372 1.871728051350691E-003
|
||||
8.15462925744372 1.871728279181916E-003
|
||||
8.15462925744372 1.871728072650121E-003
|
||||
8.15462925744372 1.871728072649894E-003
|
||||
8.15462925744372 1.871728364065912E-003
|
||||
8.15462925744372 1.871728072649575E-003
|
||||
8.15462925744372 1.871728051350679E-003
|
||||
8.15462925744372 1.871728364065317E-003
|
||||
8.15462925744372 1.871728051350006E-003
|
||||
8.15462925744372 1.871728279182172E-003
|
||||
8.15462925744372 1.871728364065542E-003
|
||||
8.15462925744372 1.871728279182289E-003
|
||||
8.15462925744372 1.871728051350714E-003
|
||||
8.15462925744372 1.871728364065597E-003
|
||||
8.15462925744372 1.871728051350622E-003
|
||||
8.15462925744372 1.871728364065891E-003
|
||||
8.15462925744372 1.871728279182574E-003
|
||||
8.15462925744372 1.871728364065462E-003
|
||||
8.15462925744372 1.871728072650263E-003
|
||||
8.15462925744372 1.871728279181716E-003
|
||||
8.15462925744372 1.871728072650098E-003
|
||||
8.71766537071920 4.661574280514808E-004
|
||||
8.71766537071920 4.661574280521211E-004
|
||||
8.71766537071920 4.661574280518492E-004
|
||||
8.71766537071920 4.661574280518481E-004
|
||||
8.71766537071920 4.661574280521185E-004
|
||||
8.71766537071920 4.661574280514830E-004
|
||||
9.24648044962603 3.510468477799771E-004
|
||||
9.24648044962603 9.922035320567329E-003
|
||||
9.24648044962603 9.922024819263069E-003
|
||||
9.24648044962603 3.510468477793613E-004
|
||||
9.24648044962603 3.510465127766467E-004
|
||||
9.24648044962603 9.922024819263197E-003
|
||||
9.24648044962603 3.510467500420153E-004
|
||||
9.24648044962603 3.510465127769382E-004
|
||||
9.24648044962603 3.510467500416924E-004
|
||||
9.24648044962603 3.510468477795681E-004
|
||||
9.24648044962603 3.510465127769047E-004
|
||||
9.24648044962603 3.510468477796952E-004
|
||||
9.24648044962603 3.510468477796068E-004
|
||||
9.24648044962603 3.510468477796012E-004
|
||||
9.24648044962603 3.510467500416185E-004
|
||||
9.24648044962603 9.922035320567246E-003
|
||||
9.24648044962603 9.922024819262973E-003
|
||||
9.24648044962603 9.922035320566984E-003
|
||||
9.24648044962603 9.922035320566982E-003
|
||||
9.24648044962603 9.922024819262977E-003
|
||||
9.24648044962603 9.922035320567239E-003
|
||||
9.24648044962603 3.510467500416156E-004
|
||||
9.24648044962603 3.510468477796038E-004
|
||||
9.24648044962603 3.510468477796011E-004
|
||||
9.24648044962603 3.510468477796922E-004
|
||||
9.24648044962603 3.510465127769065E-004
|
||||
9.24648044962603 3.510468477795712E-004
|
||||
9.24648044962603 3.510467500416912E-004
|
||||
9.24648044962603 3.510465127769340E-004
|
||||
9.24648044962603 3.510467500420071E-004
|
||||
9.24648044962603 9.922024819263192E-003
|
||||
9.24648044962603 3.510465127766426E-004
|
||||
9.24648044962603 3.510468477793590E-004
|
||||
9.24648044962603 9.922024819263070E-003
|
||||
9.24648044962603 9.922035320567343E-003
|
||||
9.24648044962603 3.510468477799767E-004
|
||||
9.74664618701202 8.618127169647458E-004
|
||||
9.74664618701202 8.618122971799881E-004
|
||||
9.74664618701202 8.618127169640446E-004
|
||||
9.74664618701202 8.618122971809616E-004
|
||||
9.74664618701202 8.618122971807583E-004
|
||||
9.74664618701202 8.618122971804044E-004
|
||||
9.74664618701202 8.618127169646451E-004
|
||||
9.74664618701202 8.618122971807829E-004
|
||||
9.74664618701202 8.618127169644904E-004
|
||||
9.74664618701202 8.618127169641467E-004
|
||||
9.74664618701202 8.618122971808139E-004
|
||||
9.74664618701202 8.618127169641556E-004
|
||||
9.74664618701202 8.618127169641584E-004
|
||||
9.74664618701202 8.618122971808151E-004
|
||||
9.74664618701202 8.618127169641467E-004
|
||||
9.74664618701202 8.618127169644843E-004
|
||||
9.74664618701202 8.618122971807857E-004
|
||||
9.74664618701202 8.618127169646461E-004
|
||||
9.74664618701202 8.618122971804009E-004
|
||||
9.74664618701202 8.618122971807566E-004
|
||||
9.74664618701202 8.618122971809638E-004
|
||||
9.74664618701202 8.618127169640441E-004
|
||||
9.74664618701202 8.618122971799887E-004
|
||||
9.74664618701202 8.618127169647445E-004
|
||||
10.2223687609221 2.297885787799301E-004
|
||||
10.2223687609221 2.297885099808630E-004
|
||||
10.2223687609221 2.297885099813770E-004
|
||||
10.2223687609221 2.297885179055586E-004
|
||||
10.2223687609221 2.297885099810062E-004
|
||||
10.2223687609221 2.297885099811787E-004
|
||||
10.2223687609221 2.297885179054071E-004
|
||||
10.2223687609221 2.297885099806899E-004
|
||||
10.2223687609221 2.297885179051974E-004
|
||||
10.2223687609221 2.297885787795679E-004
|
||||
10.2223687609221 2.297885099807262E-004
|
||||
10.2223687609221 2.297885787797803E-004
|
||||
10.2223687609221 2.297885787797801E-004
|
||||
10.2223687609221 2.297885099807261E-004
|
||||
10.2223687609221 2.297885787795691E-004
|
||||
10.2223687609221 2.297885179051975E-004
|
||||
10.2223687609221 2.297885099806895E-004
|
||||
10.2223687609221 2.297885179054063E-004
|
||||
10.2223687609221 2.297885099811789E-004
|
||||
10.2223687609221 2.297885099810060E-004
|
||||
10.2223687609221 2.297885179055592E-004
|
||||
10.2223687609221 2.297885099813794E-004
|
||||
10.2223687609221 2.297885099808605E-004
|
||||
10.2223687609221 2.297885787799310E-004
|
||||
10.6769159532964 4.024686780208424E-004
|
||||
10.6769159532964 4.024686780210238E-004
|
||||
10.6769159532964 4.024686670070247E-004
|
||||
10.6769159532964 4.024686996825617E-004
|
||||
10.6769159532964 4.024686670070240E-004
|
||||
10.6769159532964 4.024686996823608E-004
|
||||
10.6769159532964 4.024686780208497E-004
|
||||
10.6769159532964 4.024686670066443E-004
|
||||
10.6769159532964 4.024686780209443E-004
|
||||
10.6769159532964 4.024686780206556E-004
|
||||
10.6769159532964 4.024686996827940E-004
|
||||
10.6769159532964 4.024686780208269E-004
|
||||
10.6769159532964 4.024686780208267E-004
|
||||
10.6769159532964 4.024686996827948E-004
|
||||
10.6769159532964 4.024686780206533E-004
|
||||
10.6769159532964 4.024686780209434E-004
|
||||
10.6769159532964 4.024686670066438E-004
|
||||
10.6769159532964 4.024686780208486E-004
|
||||
10.6769159532964 4.024686996823611E-004
|
||||
10.6769159532964 4.024686670070224E-004
|
||||
10.6769159532964 4.024686996825619E-004
|
||||
10.6769159532964 4.024686670070212E-004
|
||||
10.6769159532964 4.024686780210272E-004
|
||||
10.6769159532964 4.024686780208435E-004
|
||||
11.1128864595673 1.967208337301557E-004
|
||||
11.1128864595673 1.967207795729946E-004
|
||||
11.1128864595673 1.967208337307895E-004
|
||||
11.1128864595673 1.967207795736768E-004
|
||||
11.1128864595673 1.967207795738331E-004
|
||||
11.1128864595673 1.967207795732258E-004
|
||||
11.1128864595673 1.967208337307368E-004
|
||||
11.1128864595673 1.967207795731300E-004
|
||||
11.1128864595673 1.967208337304761E-004
|
||||
11.1128864595673 1.967208337308834E-004
|
||||
11.1128864595673 1.967207795732931E-004
|
||||
11.1128864595673 1.967208337306272E-004
|
||||
11.1128864595673 1.967208337306264E-004
|
||||
11.1128864595673 1.967207795732923E-004
|
||||
11.1128864595673 1.967208337308878E-004
|
||||
11.1128864595673 1.967208337304747E-004
|
||||
11.1128864595673 1.967207795731340E-004
|
||||
11.1128864595673 1.967208337307377E-004
|
||||
11.1128864595673 1.967207795732296E-004
|
||||
11.1128864595673 1.967207795738334E-004
|
||||
11.1128864595673 1.967207795736757E-004
|
||||
11.1128864595673 1.967208337307898E-004
|
||||
11.1128864595673 1.967207795729922E-004
|
||||
11.1128864595673 1.967208337301588E-004
|
||||
13.0764980560788 8.888252313361692E-007
|
||||
13.0764980560788 8.888252318453105E-007
|
||||
13.0764980560788 8.888252315427639E-007
|
||||
13.0764980560788 8.888252315439023E-007
|
||||
13.0764980560788 8.888252318449853E-007
|
||||
13.0764980560788 8.888252313399639E-007
|
||||
|
|
@ -0,0 +1,282 @@
|
|||
|
||||
#Spatial decay of Dynamical matrix in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.506518250138890
|
||||
3.08216014987534 2.899956408478782E-002
|
||||
3.08216014987534 2.899956408478787E-002
|
||||
3.08216014987534 0.104810955448630
|
||||
3.08216014987534 0.104810955448630
|
||||
3.08216014987534 0.104810955448630
|
||||
3.08216014987534 2.899956408478789E-002
|
||||
3.08216014987534 2.899956408478789E-002
|
||||
3.08216014987534 0.104810955448630
|
||||
3.08216014987534 0.104810955448630
|
||||
3.08216014987534 0.104810955448630
|
||||
3.08216014987534 2.899956408478787E-002
|
||||
3.08216014987534 2.899956408478782E-002
|
||||
4.35883268535960 8.377772959299187E-003
|
||||
4.35883268535960 8.377772959299193E-003
|
||||
4.35883268535960 8.377772959299201E-003
|
||||
4.35883268535960 8.377772959299201E-003
|
||||
4.35883268535960 8.377772959299193E-003
|
||||
4.35883268535960 8.377772959299187E-003
|
||||
5.33845797664820 4.309529157795218E-003
|
||||
5.33845797664820 8.326867540313303E-003
|
||||
5.33845797664820 8.326867540313310E-003
|
||||
5.33845797664820 8.326867540313324E-003
|
||||
5.33845797664820 8.326867540313291E-003
|
||||
5.33845797664820 4.309529157795220E-003
|
||||
5.33845797664820 4.309529157795218E-003
|
||||
5.33845797664820 8.377772335173599E-003
|
||||
5.33845797664820 8.377772335173606E-003
|
||||
5.33845797664820 8.377772335173594E-003
|
||||
5.33845797664820 8.326867540313298E-003
|
||||
5.33845797664820 8.326867540313298E-003
|
||||
5.33845797664820 8.326867540313298E-003
|
||||
5.33845797664820 8.326867540313298E-003
|
||||
5.33845797664820 8.377772335173594E-003
|
||||
5.33845797664820 8.377772335173606E-003
|
||||
5.33845797664820 8.377772335173599E-003
|
||||
5.33845797664820 4.309529157795218E-003
|
||||
5.33845797664820 4.309529157795220E-003
|
||||
5.33845797664820 8.326867540313291E-003
|
||||
5.33845797664820 8.326867540313324E-003
|
||||
5.33845797664820 8.326867540313310E-003
|
||||
5.33845797664820 8.326867540313303E-003
|
||||
5.33845797664820 4.309529157795218E-003
|
||||
6.16432029975068 4.994714373041437E-003
|
||||
6.16432029975068 4.994714373041409E-003
|
||||
6.16432029975068 8.326867663413139E-003
|
||||
6.16432029975068 8.326867663413144E-003
|
||||
6.16432029975068 8.326867663413132E-003
|
||||
6.16432029975068 4.994714373041381E-003
|
||||
6.16432029975068 4.994714373041381E-003
|
||||
6.16432029975068 8.326867663413132E-003
|
||||
6.16432029975068 8.326867663413144E-003
|
||||
6.16432029975068 8.326867663413139E-003
|
||||
6.16432029975068 4.994714373041409E-003
|
||||
6.16432029975068 4.994714373041437E-003
|
||||
6.89191961266221 2.019094848543632E-003
|
||||
6.89191961266221 2.019094848543634E-003
|
||||
6.89191961266221 2.019094848543637E-003
|
||||
6.89191961266221 2.019094848543632E-003
|
||||
6.89191961266221 2.615170069751851E-003
|
||||
6.89191961266221 2.615170069751853E-003
|
||||
6.89191961266221 2.615170069751858E-003
|
||||
6.89191961266221 2.615170069751849E-003
|
||||
6.89191961266221 2.019094848543630E-003
|
||||
6.89191961266221 2.019094848543631E-003
|
||||
6.89191961266221 2.615170069751852E-003
|
||||
6.89191961266221 2.615170069751850E-003
|
||||
6.89191961266221 2.615170069751850E-003
|
||||
6.89191961266221 2.615170069751852E-003
|
||||
6.89191961266221 2.019094848543631E-003
|
||||
6.89191961266221 2.019094848543630E-003
|
||||
6.89191961266221 2.615170069751849E-003
|
||||
6.89191961266221 2.615170069751858E-003
|
||||
6.89191961266221 2.615170069751853E-003
|
||||
6.89191961266221 2.615170069751851E-003
|
||||
6.89191961266221 2.019094848543632E-003
|
||||
6.89191961266221 2.019094848543637E-003
|
||||
6.89191961266221 2.019094848543634E-003
|
||||
6.89191961266221 2.019094848543632E-003
|
||||
7.54971967273471 1.249973468432335E-003
|
||||
7.54971967273471 1.249973468432339E-003
|
||||
7.54971967273471 1.249973468432327E-003
|
||||
7.54971967273471 1.275176215748185E-003
|
||||
7.54971967273471 1.275176215748185E-003
|
||||
7.54971967273471 1.249973468432327E-003
|
||||
7.54971967273471 1.249973468432339E-003
|
||||
7.54971967273471 1.249973468432335E-003
|
||||
8.15462925744372 9.840011832985692E-004
|
||||
8.15462925744372 9.840011832985673E-004
|
||||
8.15462925744372 1.488297676022421E-003
|
||||
8.15462925744372 1.488297676022417E-003
|
||||
8.15462925744372 1.249973434962360E-003
|
||||
8.15462925744372 1.249973434962345E-003
|
||||
8.15462925744372 1.488297676022417E-003
|
||||
8.15462925744372 1.488297676022424E-003
|
||||
8.15462925744372 9.840011832985677E-004
|
||||
8.15462925744372 9.840011832985705E-004
|
||||
8.15462925744372 2.019094681956302E-003
|
||||
8.15462925744372 2.019094681956290E-003
|
||||
8.15462925744372 1.249973434962341E-003
|
||||
8.15462925744372 1.249973434962346E-003
|
||||
8.15462925744372 9.840011832985694E-004
|
||||
8.15462925744372 9.840011832985668E-004
|
||||
8.15462925744372 2.019094681956287E-003
|
||||
8.15462925744372 2.019094681956298E-003
|
||||
8.15462925744372 2.019094681956293E-003
|
||||
8.15462925744372 2.019094681956300E-003
|
||||
8.15462925744372 1.249973434962364E-003
|
||||
8.15462925744372 1.249973434962338E-003
|
||||
8.15462925744372 1.488297676022420E-003
|
||||
8.15462925744372 1.488297676022437E-003
|
||||
8.15462925744372 1.488297676022437E-003
|
||||
8.15462925744372 1.488297676022420E-003
|
||||
8.15462925744372 1.249973434962338E-003
|
||||
8.15462925744372 1.249973434962364E-003
|
||||
8.15462925744372 2.019094681956300E-003
|
||||
8.15462925744372 2.019094681956293E-003
|
||||
8.15462925744372 2.019094681956298E-003
|
||||
8.15462925744372 2.019094681956287E-003
|
||||
8.15462925744372 9.840011832985668E-004
|
||||
8.15462925744372 9.840011832985694E-004
|
||||
8.15462925744372 1.249973434962346E-003
|
||||
8.15462925744372 1.249973434962341E-003
|
||||
8.15462925744372 2.019094681956290E-003
|
||||
8.15462925744372 2.019094681956302E-003
|
||||
8.15462925744372 9.840011832985705E-004
|
||||
8.15462925744372 9.840011832985677E-004
|
||||
8.15462925744372 1.488297676022424E-003
|
||||
8.15462925744372 1.488297676022417E-003
|
||||
8.15462925744372 1.249973434962345E-003
|
||||
8.15462925744372 1.249973434962360E-003
|
||||
8.15462925744372 1.488297676022417E-003
|
||||
8.15462925744372 1.488297676022421E-003
|
||||
8.15462925744372 9.840011832985673E-004
|
||||
8.15462925744372 9.840011832985692E-004
|
||||
8.71766537071920 1.080387091257675E-003
|
||||
8.71766537071920 1.080387091257672E-003
|
||||
8.71766537071920 1.080387091257676E-003
|
||||
8.71766537071920 1.080387091257676E-003
|
||||
8.71766537071920 1.080387091257672E-003
|
||||
8.71766537071920 1.080387091257675E-003
|
||||
9.24648044962603 6.618539698890936E-004
|
||||
9.24648044962603 1.974482361112942E-003
|
||||
9.24648044962603 1.974482361112906E-003
|
||||
9.24648044962603 8.891680507255075E-004
|
||||
9.24648044962603 8.891680507255019E-004
|
||||
9.24648044962603 1.974482361112940E-003
|
||||
9.24648044962603 8.891680507255096E-004
|
||||
9.24648044962603 8.891680507255011E-004
|
||||
9.24648044962603 6.618539698891908E-004
|
||||
9.24648044962603 6.618539698891251E-004
|
||||
9.24648044962603 1.080386985184692E-003
|
||||
9.24648044962603 1.080386985184696E-003
|
||||
9.24648044962603 1.080386985184697E-003
|
||||
9.24648044962603 8.891680507255077E-004
|
||||
9.24648044962603 8.891680507255062E-004
|
||||
9.24648044962603 1.974482361112915E-003
|
||||
9.24648044962603 1.974482361112946E-003
|
||||
9.24648044962603 1.974482361112932E-003
|
||||
9.24648044962603 1.974482361112932E-003
|
||||
9.24648044962603 1.974482361112946E-003
|
||||
9.24648044962603 1.974482361112915E-003
|
||||
9.24648044962603 8.891680507255062E-004
|
||||
9.24648044962603 8.891680507255077E-004
|
||||
9.24648044962603 1.080386985184697E-003
|
||||
9.24648044962603 1.080386985184696E-003
|
||||
9.24648044962603 1.080386985184692E-003
|
||||
9.24648044962603 6.618539698891251E-004
|
||||
9.24648044962603 6.618539698891908E-004
|
||||
9.24648044962603 8.891680507255011E-004
|
||||
9.24648044962603 8.891680507255096E-004
|
||||
9.24648044962603 1.974482361112940E-003
|
||||
9.24648044962603 8.891680507255019E-004
|
||||
9.24648044962603 8.891680507255075E-004
|
||||
9.24648044962603 1.974482361112906E-003
|
||||
9.24648044962603 1.974482361112942E-003
|
||||
9.24648044962603 6.618539698890936E-004
|
||||
9.74664618701202 7.535141642972328E-004
|
||||
9.74664618701202 7.535141642972185E-004
|
||||
9.74664618701202 7.535141642972154E-004
|
||||
9.74664618701202 7.535141642972291E-004
|
||||
9.74664618701202 8.891680942074309E-004
|
||||
9.74664618701202 8.891680942074374E-004
|
||||
9.74664618701202 8.891680942074342E-004
|
||||
9.74664618701202 8.891680942074294E-004
|
||||
9.74664618701202 7.535141642972232E-004
|
||||
9.74664618701202 7.535141642972211E-004
|
||||
9.74664618701202 8.891680942074217E-004
|
||||
9.74664618701202 8.891680942074405E-004
|
||||
9.74664618701202 8.891680942074405E-004
|
||||
9.74664618701202 8.891680942074217E-004
|
||||
9.74664618701202 7.535141642972211E-004
|
||||
9.74664618701202 7.535141642972232E-004
|
||||
9.74664618701202 8.891680942074294E-004
|
||||
9.74664618701202 8.891680942074342E-004
|
||||
9.74664618701202 8.891680942074374E-004
|
||||
9.74664618701202 8.891680942074309E-004
|
||||
9.74664618701202 7.535141642972291E-004
|
||||
9.74664618701202 7.535141642972154E-004
|
||||
9.74664618701202 7.535141642972185E-004
|
||||
9.74664618701202 7.535141642972328E-004
|
||||
10.2223687609221 7.077092911468767E-004
|
||||
10.2223687609221 7.077092911468841E-004
|
||||
10.2223687609221 6.675685193165865E-004
|
||||
10.2223687609221 7.077092911468776E-004
|
||||
10.2223687609221 7.077092911468702E-004
|
||||
10.2223687609221 6.675685193166709E-004
|
||||
10.2223687609221 6.675685193166422E-004
|
||||
10.2223687609221 6.675685193165427E-004
|
||||
10.2223687609221 7.077092911468754E-004
|
||||
10.2223687609221 7.077092911468750E-004
|
||||
10.2223687609221 6.675685193167485E-004
|
||||
10.2223687609221 6.675685193166588E-004
|
||||
10.2223687609221 6.675685193166588E-004
|
||||
10.2223687609221 6.675685193167485E-004
|
||||
10.2223687609221 7.077092911468750E-004
|
||||
10.2223687609221 7.077092911468754E-004
|
||||
10.2223687609221 6.675685193165427E-004
|
||||
10.2223687609221 6.675685193166422E-004
|
||||
10.2223687609221 6.675685193166709E-004
|
||||
10.2223687609221 7.077092911468702E-004
|
||||
10.2223687609221 7.077092911468776E-004
|
||||
10.2223687609221 6.675685193165865E-004
|
||||
10.2223687609221 7.077092911468841E-004
|
||||
10.2223687609221 7.077092911468767E-004
|
||||
10.6769159532964 3.813070678645951E-004
|
||||
10.6769159532964 7.077092096357086E-004
|
||||
10.6769159532964 7.077092096357100E-004
|
||||
10.6769159532964 7.077092096357077E-004
|
||||
10.6769159532964 7.077092096357002E-004
|
||||
10.6769159532964 3.813070678645982E-004
|
||||
10.6769159532964 3.813070678645979E-004
|
||||
10.6769159532964 7.077086248477539E-004
|
||||
10.6769159532964 7.077086248477489E-004
|
||||
10.6769159532964 7.077086248477463E-004
|
||||
10.6769159532964 7.077092096357065E-004
|
||||
10.6769159532964 7.077092096357079E-004
|
||||
10.6769159532964 7.077092096357079E-004
|
||||
10.6769159532964 7.077092096357065E-004
|
||||
10.6769159532964 7.077086248477463E-004
|
||||
10.6769159532964 7.077086248477489E-004
|
||||
10.6769159532964 7.077086248477539E-004
|
||||
10.6769159532964 3.813070678645979E-004
|
||||
10.6769159532964 3.813070678645982E-004
|
||||
10.6769159532964 7.077092096357002E-004
|
||||
10.6769159532964 7.077092096357077E-004
|
||||
10.6769159532964 7.077092096357100E-004
|
||||
10.6769159532964 7.077092096357086E-004
|
||||
10.6769159532964 3.813070678645951E-004
|
||||
11.1128864595673 2.883258238594438E-004
|
||||
11.1128864595673 2.883258238594436E-004
|
||||
11.1128864595673 2.883258238594369E-004
|
||||
11.1128864595673 2.883258238594473E-004
|
||||
11.1128864595673 4.139730424567157E-004
|
||||
11.1128864595673 4.139730424567135E-004
|
||||
11.1128864595673 4.139730424567194E-004
|
||||
11.1128864595673 4.139730424567104E-004
|
||||
11.1128864595673 2.883258238594387E-004
|
||||
11.1128864595673 2.883258238594402E-004
|
||||
11.1128864595673 4.139730424567159E-004
|
||||
11.1128864595673 4.139730424567140E-004
|
||||
11.1128864595673 4.139730424567140E-004
|
||||
11.1128864595673 4.139730424567159E-004
|
||||
11.1128864595673 2.883258238594402E-004
|
||||
11.1128864595673 2.883258238594387E-004
|
||||
11.1128864595673 4.139730424567104E-004
|
||||
11.1128864595673 4.139730424567194E-004
|
||||
11.1128864595673 4.139730424567135E-004
|
||||
11.1128864595673 4.139730424567157E-004
|
||||
11.1128864595673 2.883258238594473E-004
|
||||
11.1128864595673 2.883258238594369E-004
|
||||
11.1128864595673 2.883258238594436E-004
|
||||
11.1128864595673 2.883258238594438E-004
|
||||
13.0764980560788 1.415979629635364E-004
|
||||
13.0764980560788 1.415979629635156E-004
|
||||
13.0764980560788 1.415979629635416E-004
|
||||
13.0764980560788 1.415979629635416E-004
|
||||
13.0764980560788 1.415979629635156E-004
|
||||
13.0764980560788 1.415979629635364E-004
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,282 @@
|
|||
|
||||
#Spatial decay of e-p matrix elements in Wannier basis
|
||||
|
||||
0.000000000000000E+000 0.152190598106045
|
||||
3.08216014987534 2.219181479234593E-002
|
||||
3.08216014987534 2.059713965466453E-002
|
||||
3.08216014987534 5.002467266649060E-002
|
||||
3.08216014987534 2.219181479234184E-002
|
||||
3.08216014987534 2.059713965464679E-002
|
||||
3.08216014987534 5.139045307024279E-002
|
||||
3.08216014987534 5.139045333690615E-002
|
||||
3.08216014987534 2.059713961916497E-002
|
||||
3.08216014987534 2.219181479622396E-002
|
||||
3.08216014987534 5.002467266650128E-002
|
||||
3.08216014987534 2.059713961916305E-002
|
||||
3.08216014987534 2.219181479622441E-002
|
||||
4.35883268535960 2.806392791340983E-003
|
||||
4.35883268535960 1.775877060487439E-003
|
||||
4.35883268535960 1.775877072423402E-003
|
||||
4.35883268535960 1.775877060500628E-003
|
||||
4.35883268535960 1.775877072430249E-003
|
||||
4.35883268535960 2.806392810366766E-003
|
||||
5.33845797664820 5.543389110268487E-003
|
||||
5.33845797664820 2.794560348436613E-003
|
||||
5.33845797664820 2.510063495566464E-003
|
||||
5.33845797664820 5.424270792320355E-003
|
||||
5.33845797664820 4.773284205860913E-003
|
||||
5.33845797664820 2.572972298645738E-003
|
||||
5.33845797664820 2.855350167570717E-003
|
||||
5.33845797664820 2.510063528314763E-003
|
||||
5.33845797664820 2.794560344346329E-003
|
||||
5.33845797664820 5.543389110268945E-003
|
||||
5.33845797664820 2.572972298640503E-003
|
||||
5.33845797664820 2.855350167563039E-003
|
||||
5.33845797664820 2.855350568454179E-003
|
||||
5.33845797664820 2.572972446264218E-003
|
||||
5.33845797664820 5.543389030104827E-003
|
||||
5.33845797664820 2.794560348444000E-003
|
||||
5.33845797664820 2.510063495577609E-003
|
||||
5.33845797664820 2.855350568427512E-003
|
||||
5.33845797664820 2.572972446248197E-003
|
||||
5.33845797664820 4.773284129959319E-003
|
||||
5.33845797664820 5.424270807460285E-003
|
||||
5.33845797664820 2.510063528311683E-003
|
||||
5.33845797664820 2.794560344343680E-003
|
||||
5.33845797664820 5.543389030094516E-003
|
||||
6.16432029975068 1.741102021962981E-002
|
||||
6.16432029975068 1.559887447936827E-002
|
||||
6.16432029975068 3.936436915126594E-003
|
||||
6.16432029975068 1.741102021963632E-002
|
||||
6.16432029975068 1.559887447937760E-002
|
||||
6.16432029975068 3.615082356812212E-003
|
||||
6.16432029975068 3.615082063214013E-003
|
||||
6.16432029975068 1.559887479272646E-002
|
||||
6.16432029975068 1.741102019078630E-002
|
||||
6.16432029975068 3.936436915122334E-003
|
||||
6.16432029975068 1.559887479273245E-002
|
||||
6.16432029975068 1.741102019079340E-002
|
||||
6.89191961266221 3.523891899936733E-004
|
||||
6.89191961266221 4.862220241948408E-004
|
||||
6.89191961266221 4.105699640827012E-004
|
||||
6.89191961266221 4.884065610096186E-004
|
||||
6.89191961266221 5.631490724479958E-004
|
||||
6.89191961266221 5.631490751441638E-004
|
||||
6.89191961266221 3.523891899567604E-004
|
||||
6.89191961266221 4.862220242053144E-004
|
||||
6.89191961266221 5.556804758507998E-004
|
||||
6.89191961266221 5.556804529678050E-004
|
||||
6.89191961266221 4.884065907864207E-004
|
||||
6.89191961266221 4.105699528687684E-004
|
||||
6.89191961266221 4.105699641115197E-004
|
||||
6.89191961266221 4.884065610295680E-004
|
||||
6.89191961266221 5.556804758490979E-004
|
||||
6.89191961266221 5.556804529685664E-004
|
||||
6.89191961266221 4.862220271680943E-004
|
||||
6.89191961266221 3.523892206628037E-004
|
||||
6.89191961266221 5.631490724530956E-004
|
||||
6.89191961266221 5.631490751516041E-004
|
||||
6.89191961266221 4.884065908163134E-004
|
||||
6.89191961266221 4.105699529010824E-004
|
||||
6.89191961266221 4.862220271443497E-004
|
||||
6.89191961266221 3.523892206719003E-004
|
||||
7.54971967273471 2.983839661059295E-004
|
||||
7.54971967273471 2.725562946433440E-004
|
||||
7.54971967273471 2.570756864927753E-004
|
||||
7.54971967273471 2.983839711336715E-004
|
||||
7.54971967273471 2.983839661106590E-004
|
||||
7.54971967273471 2.570757336805043E-004
|
||||
7.54971967273471 2.725563187916319E-004
|
||||
7.54971967273471 2.983839711424986E-004
|
||||
8.15462925744372 5.052811236040960E-004
|
||||
8.15462925744372 6.270365584052060E-004
|
||||
8.15462925744372 6.724241450082449E-004
|
||||
8.15462925744372 4.468462141974542E-004
|
||||
8.15462925744372 7.651325075469737E-004
|
||||
8.15462925744372 6.381056416527469E-004
|
||||
8.15462925744372 5.363679649874732E-004
|
||||
8.15462925744372 6.228837419171219E-004
|
||||
8.15462925744372 7.216674042823568E-004
|
||||
8.15462925744372 5.973061888630832E-004
|
||||
8.15462925744372 6.381056282976975E-004
|
||||
8.15462925744372 7.651325076479883E-004
|
||||
8.15462925744372 5.363679649885493E-004
|
||||
8.15462925744372 6.228837419268850E-004
|
||||
8.15462925744372 7.168888895361849E-004
|
||||
8.15462925744372 6.274741777054860E-004
|
||||
8.15462925744372 4.468462368671548E-004
|
||||
8.15462925744372 6.724241447019093E-004
|
||||
8.15462925744372 5.052811235959083E-004
|
||||
8.15462925744372 6.270365584073676E-004
|
||||
8.15462925744372 7.216674042835111E-004
|
||||
8.15462925744372 5.973061888650725E-004
|
||||
8.15462925744372 7.168888895419511E-004
|
||||
8.15462925744372 6.274741776975750E-004
|
||||
8.15462925744372 6.274745080456751E-004
|
||||
8.15462925744372 7.168883052892339E-004
|
||||
8.15462925744372 5.973064470068292E-004
|
||||
8.15462925744372 7.216674626486277E-004
|
||||
8.15462925744372 6.270365341206432E-004
|
||||
8.15462925744372 5.052811219851538E-004
|
||||
8.15462925744372 6.724241450245495E-004
|
||||
8.15462925744372 4.468462141913151E-004
|
||||
8.15462925744372 6.274745080565809E-004
|
||||
8.15462925744372 7.168883052783651E-004
|
||||
8.15462925744372 6.228837671431269E-004
|
||||
8.15462925744372 5.363679646808044E-004
|
||||
8.15462925744372 7.651325075372363E-004
|
||||
8.15462925744372 6.381056416475779E-004
|
||||
8.15462925744372 5.973064469759010E-004
|
||||
8.15462925744372 7.216674626303634E-004
|
||||
8.15462925744372 6.228837671537041E-004
|
||||
8.15462925744372 5.363679647001002E-004
|
||||
8.15462925744372 6.381056283091400E-004
|
||||
8.15462925744372 7.651325076517274E-004
|
||||
8.15462925744372 4.468462368687819E-004
|
||||
8.15462925744372 6.724241447142298E-004
|
||||
8.15462925744372 6.270365341072273E-004
|
||||
8.15462925744372 5.052811219770656E-004
|
||||
8.71766537071920 6.773349142451340E-005
|
||||
8.71766537071920 7.489862341710430E-005
|
||||
8.71766537071920 7.489860926424672E-005
|
||||
8.71766537071920 7.489862344163008E-005
|
||||
8.71766537071920 7.489860925892620E-005
|
||||
8.71766537071920 6.773349153251528E-005
|
||||
9.24648044962603 1.096398698028339E-004
|
||||
9.24648044962603 2.450097681618391E-004
|
||||
9.24648044962603 3.189794828569772E-003
|
||||
9.24648044962603 1.048074550727810E-004
|
||||
9.24648044962603 1.066802918469819E-004
|
||||
9.24648044962603 6.778828872517427E-004
|
||||
9.24648044962603 1.113617337597482E-004
|
||||
9.24648044962603 6.422736516131980E-005
|
||||
9.24648044962603 8.958805296173870E-005
|
||||
9.24648044962603 8.371142718187554E-005
|
||||
9.24648044962603 1.066803193807909E-004
|
||||
9.24648044962603 1.048074590298639E-004
|
||||
9.24648044962603 1.096398698164451E-004
|
||||
9.24648044962603 8.371145464128611E-005
|
||||
9.24648044962603 8.958797987070267E-005
|
||||
9.24648044962603 2.450097681778767E-004
|
||||
9.24648044962603 3.189794828571467E-003
|
||||
9.24648044962603 1.775875042073633E-004
|
||||
9.24648044962603 1.775876632948018E-004
|
||||
9.24648044962603 3.189794775725801E-003
|
||||
9.24648044962603 2.450097665459485E-004
|
||||
9.24648044962603 8.958805294831252E-005
|
||||
9.24648044962603 8.371142720146127E-005
|
||||
9.24648044962603 1.096398609930320E-004
|
||||
9.24648044962603 1.048074550752275E-004
|
||||
9.24648044962603 1.066802918607108E-004
|
||||
9.24648044962603 8.371145464085570E-005
|
||||
9.24648044962603 8.958797986123576E-005
|
||||
9.24648044962603 6.422736433465607E-005
|
||||
9.24648044962603 1.113617340710024E-004
|
||||
9.24648044962603 6.778828872517435E-004
|
||||
9.24648044962603 1.066803193990356E-004
|
||||
9.24648044962603 1.048074590149166E-004
|
||||
9.24648044962603 3.189794775738899E-003
|
||||
9.24648044962603 2.450097665292966E-004
|
||||
9.24648044962603 1.096398609864634E-004
|
||||
9.74664618701202 2.109280913355377E-004
|
||||
9.74664618701202 1.816928432580505E-004
|
||||
9.74664618701202 2.109282978998953E-004
|
||||
9.74664618701202 1.816928465963098E-004
|
||||
9.74664618701202 1.425765852877491E-004
|
||||
9.74664618701202 1.425765843092664E-004
|
||||
9.74664618701202 2.109280913411378E-004
|
||||
9.74664618701202 1.816928432732192E-004
|
||||
9.74664618701202 1.156091961665457E-004
|
||||
9.74664618701202 1.156092415503599E-004
|
||||
9.74664618701202 1.816928710566670E-004
|
||||
9.74664618701202 2.109282986440746E-004
|
||||
9.74664618701202 2.109282979137645E-004
|
||||
9.74664618701202 1.816928466179053E-004
|
||||
9.74664618701202 1.156091961511331E-004
|
||||
9.74664618701202 1.156092415235260E-004
|
||||
9.74664618701202 1.816928668602560E-004
|
||||
9.74664618701202 2.109280906108315E-004
|
||||
9.74664618701202 1.425765852725706E-004
|
||||
9.74664618701202 1.425765842909524E-004
|
||||
9.74664618701202 1.816928710414981E-004
|
||||
9.74664618701202 2.109282986384742E-004
|
||||
9.74664618701202 1.816928668386607E-004
|
||||
9.74664618701202 2.109280905969622E-004
|
||||
10.2223687609221 9.353866371260783E-005
|
||||
10.2223687609221 1.354770410457899E-004
|
||||
10.2223687609221 5.832443848844814E-005
|
||||
10.2223687609221 9.353851865108979E-005
|
||||
10.2223687609221 1.354770536332760E-004
|
||||
10.2223687609221 5.832443900478109E-005
|
||||
10.2223687609221 9.353851867309423E-005
|
||||
10.2223687609221 1.354770536390076E-004
|
||||
10.2223687609221 1.177362093929299E-004
|
||||
10.2223687609221 1.177362241914673E-004
|
||||
10.2223687609221 1.354770424248258E-004
|
||||
10.2223687609221 9.353867111265935E-005
|
||||
10.2223687609221 9.353866371388935E-005
|
||||
10.2223687609221 1.354770410281282E-004
|
||||
10.2223687609221 1.177362403033124E-004
|
||||
10.2223687609221 1.177361769278344E-004
|
||||
10.2223687609221 1.354770455683366E-004
|
||||
10.2223687609221 9.353851127431931E-005
|
||||
10.2223687609221 5.832443847524286E-005
|
||||
10.2223687609221 1.354770455859983E-004
|
||||
10.2223687609221 9.353851127303778E-005
|
||||
10.2223687609221 5.832443901220641E-005
|
||||
10.2223687609221 1.354770424190938E-004
|
||||
10.2223687609221 9.353867109065514E-005
|
||||
10.6769159532964 2.038282139177171E-004
|
||||
10.6769159532964 1.783993546690745E-004
|
||||
10.6769159532964 1.728550691678311E-004
|
||||
10.6769159532964 1.783981508685251E-004
|
||||
10.6769159532964 1.728550647886692E-004
|
||||
10.6769159532964 2.038290827896020E-004
|
||||
10.6769159532964 2.038290832868577E-004
|
||||
10.6769159532964 1.728550657858055E-004
|
||||
10.6769159532964 1.783993540855286E-004
|
||||
10.6769159532964 2.038282139172656E-004
|
||||
10.6769159532964 2.038290827971301E-004
|
||||
10.6769159532964 2.038290832943858E-004
|
||||
10.6769159532964 2.038290659908424E-004
|
||||
10.6769159532964 2.038291041981897E-004
|
||||
10.6769159532964 2.038281925161138E-004
|
||||
10.6769159532964 1.783993546735275E-004
|
||||
10.6769159532964 1.728550691724977E-004
|
||||
10.6769159532964 2.038290659912945E-004
|
||||
10.6769159532964 2.038291041986419E-004
|
||||
10.6769159532964 1.728550711230022E-004
|
||||
10.6769159532964 1.783981514447695E-004
|
||||
10.6769159532964 1.728550657872580E-004
|
||||
10.6769159532964 1.783993540972826E-004
|
||||
10.6769159532964 2.038281925085869E-004
|
||||
11.1128864595673 4.220418182043269E-005
|
||||
11.1128864595673 8.399957022540207E-005
|
||||
11.1128864595673 4.220415894854807E-005
|
||||
11.1128864595673 8.399957892891298E-005
|
||||
11.1128864595673 1.289532158969646E-004
|
||||
11.1128864595673 1.289532135671211E-004
|
||||
11.1128864595673 4.220418180876552E-005
|
||||
11.1128864595673 8.399957022381720E-005
|
||||
11.1128864595673 3.265159103834046E-005
|
||||
11.1128864595673 3.265160666286011E-005
|
||||
11.1128864595673 8.399957718606734E-005
|
||||
11.1128864595673 4.220415959214982E-005
|
||||
11.1128864595673 4.220415893435146E-005
|
||||
11.1128864595673 8.399957893328992E-005
|
||||
11.1128864595673 3.265159103614879E-005
|
||||
11.1128864595673 3.265160666614188E-005
|
||||
11.1128864595673 8.399957079764871E-005
|
||||
11.1128864595673 4.220418115096157E-005
|
||||
11.1128864595673 1.289532158969647E-004
|
||||
11.1128864595673 1.289532135671209E-004
|
||||
11.1128864595673 8.399957718765182E-005
|
||||
11.1128864595673 4.220415960381707E-005
|
||||
11.1128864595673 8.399957079327138E-005
|
||||
11.1128864595673 4.220418116515828E-005
|
||||
13.0764980560788 3.252941653985781E-006
|
||||
13.0764980560788 3.252945653830704E-006
|
||||
13.0764980560788 3.252944277168229E-006
|
||||
13.0764980560788 3.252945627054874E-006
|
||||
13.0764980560788 3.252944304098055E-006
|
||||
13.0764980560788 3.252942679284339E-006
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,551 @@
|
|||
|
||||
Program PWSCF v.4.0.3 starts ...
|
||||
Today is 16Dec2011 at 13:33:43
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 16
|
||||
K-points division: npool = 16
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
Iterative solution of the eigenvalue problem
|
||||
Too few procs for parallel algorithm
|
||||
we need at least 4 procs per pool
|
||||
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 30 559 8801 30 559 8801 187 1639
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 8.2370 a.u.
|
||||
unit-cell volume = 139.7163 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 2
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 60.0000 Ry
|
||||
charge density cutoff = 240.0000 Ry
|
||||
convergence threshold = 1.0E-10
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
|
||||
celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
PseudoPot. # 2 for C read from file C.UPF
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 461 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08550 Si( 1.00)
|
||||
C 4.00 12.01078 C ( 1.00)
|
||||
|
||||
24 Sym.Ops. (no inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 60 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125
|
||||
k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375
|
||||
k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375
|
||||
k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375
|
||||
k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375
|
||||
k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375
|
||||
k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375
|
||||
k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375
|
||||
k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375
|
||||
k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750
|
||||
k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750
|
||||
k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750
|
||||
k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750
|
||||
k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750
|
||||
k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750
|
||||
k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375
|
||||
k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750
|
||||
k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750
|
||||
k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750
|
||||
k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750
|
||||
k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750
|
||||
k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375
|
||||
k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750
|
||||
k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750
|
||||
k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750
|
||||
k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750
|
||||
k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375
|
||||
k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750
|
||||
k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750
|
||||
k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375
|
||||
k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750
|
||||
k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375
|
||||
k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125
|
||||
k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375
|
||||
k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375
|
||||
k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375
|
||||
k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375
|
||||
k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375
|
||||
k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375
|
||||
k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750
|
||||
k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750
|
||||
k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750
|
||||
k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750
|
||||
k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375
|
||||
k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750
|
||||
k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750
|
||||
k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750
|
||||
k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375
|
||||
k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750
|
||||
k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375
|
||||
k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125
|
||||
k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375
|
||||
k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375
|
||||
k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375
|
||||
k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375
|
||||
k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750
|
||||
k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750
|
||||
k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375
|
||||
k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125
|
||||
k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375
|
||||
|
||||
G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.07 Mb ( 1107, 4)
|
||||
NL pseudopotentials 0.14 Mb ( 1107, 8)
|
||||
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
||||
Each G-vector array 0.07 Mb ( 8801)
|
||||
G-vector shells 0.00 Mb ( 140)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.27 Mb ( 1107, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99947, renormalised to 8.00000
|
||||
Starting wfc are 13 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
per-process dynamical memory: 26.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.47 secs
|
||||
|
||||
total energy = -19.25291475 Ry
|
||||
Harris-Foulkes estimate = -19.53842075 Ry
|
||||
estimated scf accuracy < 0.42741090 Ry
|
||||
|
||||
iteration # 2 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.34E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.58 secs
|
||||
|
||||
total energy = -19.36780202 Ry
|
||||
Harris-Foulkes estimate = -19.45404003 Ry
|
||||
estimated scf accuracy < 0.16363298 Ry
|
||||
|
||||
iteration # 3 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.05E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.70 secs
|
||||
|
||||
total energy = -19.39947762 Ry
|
||||
Harris-Foulkes estimate = -19.39958272 Ry
|
||||
estimated scf accuracy < 0.00076689 Ry
|
||||
|
||||
iteration # 4 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.59E-06, avg # of iterations = 2.6
|
||||
|
||||
total cpu time spent up to now is 0.82 secs
|
||||
|
||||
total energy = -19.39967854 Ry
|
||||
Harris-Foulkes estimate = -19.39970460 Ry
|
||||
estimated scf accuracy < 0.00005365 Ry
|
||||
|
||||
iteration # 5 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.71E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.93 secs
|
||||
|
||||
total energy = -19.39968843 Ry
|
||||
Harris-Foulkes estimate = -19.39968852 Ry
|
||||
estimated scf accuracy < 0.00000025 Ry
|
||||
|
||||
iteration # 6 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.08E-09, avg # of iterations = 2.4
|
||||
|
||||
total cpu time spent up to now is 1.06 secs
|
||||
|
||||
total energy = -19.39968856 Ry
|
||||
Harris-Foulkes estimate = -19.39968856 Ry
|
||||
estimated scf accuracy < 6.4E-09 Ry
|
||||
|
||||
iteration # 7 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.00E-11, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 1.17 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k =-0.0625 0.0625 0.0625 ( 1091 PWs) bands (ev):
|
||||
|
||||
-5.9785 8.8251 9.1864 9.1864
|
||||
|
||||
k =-0.1875 0.1875-0.0625 ( 1091 PWs) bands (ev):
|
||||
|
||||
-5.5725 7.3079 8.4924 9.1321
|
||||
|
||||
k =-0.3125 0.3125-0.1875 ( 1098 PWs) bands (ev):
|
||||
|
||||
-4.5868 4.5382 8.0022 8.7414
|
||||
|
||||
k =-0.4375 0.4375-0.3125 ( 1107 PWs) bands (ev):
|
||||
|
||||
-3.1742 1.9012 7.7843 8.3175
|
||||
|
||||
k = 0.4375-0.4375 0.5625 ( 1094 PWs) bands (ev):
|
||||
|
||||
-2.4164 0.8203 7.8688 8.0604
|
||||
|
||||
k = 0.3125-0.3125 0.4375 ( 1093 PWs) bands (ev):
|
||||
|
||||
-3.6674 2.7105 8.0671 8.2057
|
||||
|
||||
k = 0.1875-0.1875 0.3125 ( 1094 PWs) bands (ev):
|
||||
|
||||
-4.9749 5.4937 8.3551 8.6706
|
||||
|
||||
k = 0.0625-0.0625 0.1875 ( 1095 PWs) bands (ev):
|
||||
|
||||
-5.7747 8.1306 8.8232 9.0045
|
||||
|
||||
k =-0.0625 0.3125 0.0625 ( 1100 PWs) bands (ev):
|
||||
|
||||
-5.3702 7.2429 8.2499 8.4337
|
||||
|
||||
k =-0.1875 0.4375-0.0625 ( 1093 PWs) bands (ev):
|
||||
|
||||
-4.5788 5.4864 7.2080 8.1618
|
||||
|
||||
k =-0.3125 0.5625-0.1875 ( 1095 PWs) bands (ev):
|
||||
|
||||
-3.2915 2.9673 6.7145 7.6399
|
||||
|
||||
k = 0.5625-0.3125 0.6875 ( 1101 PWs) bands (ev):
|
||||
|
||||
-2.0787 1.1808 6.3844 7.4884
|
||||
|
||||
k = 0.4375-0.1875 0.5625 ( 1098 PWs) bands (ev):
|
||||
|
||||
-2.8138 2.2139 6.2227 7.8728
|
||||
|
||||
k = 0.3125-0.0625 0.4375 ( 1090 PWs) bands (ev):
|
||||
|
||||
-4.1988 4.6202 6.5296 8.4750
|
||||
|
||||
k = 0.1875 0.0625 0.3125 ( 1092 PWs) bands (ev):
|
||||
|
||||
-5.1713 6.3914 7.8848 8.8349
|
||||
|
||||
k =-0.0625 0.5625 0.0625 ( 1089 PWs) bands (ev):
|
||||
|
||||
-3.9919 5.1739 6.9578 7.0522
|
||||
|
||||
k =-0.1875 0.6875-0.0625 ( 1084 PWs) bands (ev):
|
||||
|
||||
-2.8912 3.6851 5.9125 6.5876
|
||||
|
||||
k = 0.6875-0.1875 0.8125 ( 1098 PWs) bands (ev):
|
||||
|
||||
-1.6108 2.1171 4.6878 6.5538
|
||||
|
||||
k = 0.5625-0.0625 0.6875 ( 1102 PWs) bands (ev):
|
||||
|
||||
-1.6654 2.2291 4.0803 7.0475
|
||||
|
||||
k = 0.4375 0.0625 0.5625 ( 1095 PWs) bands (ev):
|
||||
|
||||
-2.9418 3.1492 5.1606 7.8232
|
||||
|
||||
k = 0.3125 0.1875 0.4375 ( 1093 PWs) bands (ev):
|
||||
|
||||
-4.0182 3.6785 7.4128 8.3700
|
||||
|
||||
k =-0.0625 0.8125 0.0625 ( 1091 PWs) bands (ev):
|
||||
|
||||
-2.0234 2.7289 5.9526 6.2650
|
||||
|
||||
k = 0.8125-0.0625 0.9375 ( 1100 PWs) bands (ev):
|
||||
|
||||
-1.0378 1.8201 5.0800 5.9078
|
||||
|
||||
k = 0.6875 0.0625 0.8125 ( 1104 PWs) bands (ev):
|
||||
|
||||
-1.0116 2.0229 3.8504 6.3627
|
||||
|
||||
k = 0.5625 0.1875 0.6875 ( 1095 PWs) bands (ev):
|
||||
|
||||
-1.7670 1.5266 5.1988 7.1920
|
||||
|
||||
k = 0.4375 0.3125 0.5625 ( 1104 PWs) bands (ev):
|
||||
|
||||
-2.6012 1.3479 7.2680 7.9509
|
||||
|
||||
k =-0.0625-0.9375 0.0625 ( 1101 PWs) bands (ev):
|
||||
|
||||
-1.1126 1.6938 5.7480 6.0998
|
||||
|
||||
k =-0.1875-0.8125-0.0625 ( 1094 PWs) bands (ev):
|
||||
|
||||
-1.8914 2.6906 5.3745 6.1219
|
||||
|
||||
k =-0.3125-0.6875-0.1875 ( 1093 PWs) bands (ev):
|
||||
|
||||
-2.4533 2.4366 5.7818 6.9636
|
||||
|
||||
k =-0.0625-0.6875 0.0625 ( 1087 PWs) bands (ev):
|
||||
|
||||
-3.0560 3.9758 6.3605 6.5881
|
||||
|
||||
k =-0.1875-0.5625-0.0625 ( 1088 PWs) bands (ev):
|
||||
|
||||
-3.8094 4.6024 6.5462 7.3267
|
||||
|
||||
k =-0.0625-0.4375 0.0625 ( 1089 PWs) bands (ev):
|
||||
|
||||
-4.7715 6.2580 7.6254 7.6897
|
||||
|
||||
k =-0.1875 0.1875 0.1875 ( 1098 PWs) bands (ev):
|
||||
|
||||
-5.3721 6.4369 8.8389 8.8389
|
||||
|
||||
k =-0.3125 0.3125 0.0625 ( 1092 PWs) bands (ev):
|
||||
|
||||
-4.7778 5.4765 7.2346 8.9048
|
||||
|
||||
k =-0.4375 0.4375-0.0625 ( 1094 PWs) bands (ev):
|
||||
|
||||
-3.6445 3.8205 5.8098 8.3971
|
||||
|
||||
k = 0.4375-0.4375 0.8125 ( 1098 PWs) bands (ev):
|
||||
|
||||
-2.2640 1.6919 5.6922 7.7597
|
||||
|
||||
k = 0.3125-0.3125 0.6875 ( 1099 PWs) bands (ev):
|
||||
|
||||
-2.2516 1.6647 6.1585 7.3389
|
||||
|
||||
k = 0.1875-0.1875 0.5625 ( 1089 PWs) bands (ev):
|
||||
|
||||
-3.6330 3.8374 6.9609 7.2862
|
||||
|
||||
k =-0.1875 0.4375 0.1875 ( 1094 PWs) bands (ev):
|
||||
|
||||
-4.3897 4.6152 7.8057 7.9768
|
||||
|
||||
k =-0.3125 0.5625 0.0625 ( 1091 PWs) bands (ev):
|
||||
|
||||
-3.4526 3.8578 5.8722 7.6419
|
||||
|
||||
k = 0.5625-0.3125 0.9375 ( 1097 PWs) bands (ev):
|
||||
|
||||
-2.1438 2.6430 4.6395 6.8500
|
||||
|
||||
k = 0.4375-0.1875 0.8125 ( 1097 PWs) bands (ev):
|
||||
|
||||
-1.4673 1.8090 4.7382 6.3683
|
||||
|
||||
k = 0.3125-0.0625 0.6875 ( 1093 PWs) bands (ev):
|
||||
|
||||
-2.5757 3.1827 5.2983 6.6463
|
||||
|
||||
k =-0.1875 0.6875 0.1875 ( 1088 PWs) bands (ev):
|
||||
|
||||
-2.7381 3.1483 5.8351 6.8575
|
||||
|
||||
k = 0.6875-0.1875 1.0625 ( 1095 PWs) bands (ev):
|
||||
|
||||
-1.6523 2.5549 4.7990 5.8239
|
||||
|
||||
k = 0.5625-0.0625 0.9375 ( 1101 PWs) bands (ev):
|
||||
|
||||
-0.8349 2.2101 4.0809 5.0377
|
||||
|
||||
k = 0.4375 0.0625 0.8125 ( 1098 PWs) bands (ev):
|
||||
|
||||
-1.3647 2.3293 4.2751 5.7836
|
||||
|
||||
k =-0.1875-1.0625 0.1875 ( 1106 PWs) bands (ev):
|
||||
|
||||
-1.0103 1.9068 4.2980 6.4002
|
||||
|
||||
k =-0.3125-0.9375 0.0625 ( 1099 PWs) bands (ev):
|
||||
|
||||
-0.9233 2.0294 4.4501 5.4229
|
||||
|
||||
k =-0.1875-0.8125 0.1875 ( 1100 PWs) bands (ev):
|
||||
|
||||
-1.7840 2.4906 4.8534 6.5555
|
||||
|
||||
k =-0.3125 0.3125 0.3125 ( 1089 PWs) bands (ev):
|
||||
|
||||
-4.2113 3.5607 8.4436 8.4436
|
||||
|
||||
k =-0.4375 0.4375 0.1875 ( 1101 PWs) bands (ev):
|
||||
|
||||
-3.4811 2.8537 6.8362 8.3752
|
||||
|
||||
k = 0.4375-0.4375 1.0625 ( 1106 PWs) bands (ev):
|
||||
|
||||
-2.3185 2.5811 4.5359 7.6822
|
||||
|
||||
k = 0.3125-0.3125 0.9375 ( 1106 PWs) bands (ev):
|
||||
|
||||
-1.2545 2.0382 3.7574 6.9599
|
||||
|
||||
k =-0.3125 0.5625 0.3125 ( 1097 PWs) bands (ev):
|
||||
|
||||
-2.9893 2.0547 7.3556 7.6789
|
||||
|
||||
k = 0.5625-0.3125 1.1875 ( 1103 PWs) bands (ev):
|
||||
|
||||
-2.0924 1.8318 5.5628 7.0621
|
||||
|
||||
k = 0.4375-0.1875 1.0625 ( 1101 PWs) bands (ev):
|
||||
|
||||
-1.1240 2.1391 3.8864 6.0417
|
||||
|
||||
k =-0.3125-1.1875 0.3125 ( 1106 PWs) bands (ev):
|
||||
|
||||
-1.6083 1.6520 4.8602 7.0904
|
||||
|
||||
k =-0.4375 0.4375 0.4375 ( 1095 PWs) bands (ev):
|
||||
|
||||
-2.7786 1.1722 8.2106 8.2106
|
||||
|
||||
k = 0.4375-0.4375 1.3125 ( 1100 PWs) bands (ev):
|
||||
|
||||
-2.2466 1.0054 6.9186 7.8969
|
||||
|
||||
the Fermi energy is 9.3232 ev
|
||||
|
||||
! total energy = -19.39968856 Ry
|
||||
Harris-Foulkes estimate = -19.39968856 Ry
|
||||
estimated scf accuracy < 6.3E-11 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 5.26423532 Ry
|
||||
hartree contribution = 2.32028366 Ry
|
||||
xc contribution = -6.05708348 Ry
|
||||
ewald contribution = -20.92722319 Ry
|
||||
smearing contrib. (-TS) = 0.00009912 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -31.57
|
||||
-0.00021458 0.00000000 0.00000000 -31.57 0.00 0.00
|
||||
0.00000000 -0.00021458 0.00000000 0.00 -31.57 0.00
|
||||
0.00000000 0.00000000 -0.00021458 0.00 0.00 -31.57
|
||||
|
||||
|
||||
Writing output data file sic.save
|
||||
|
||||
PWSCF : 1.35s CPU time, 3.94s wall time
|
||||
|
||||
init_run : 0.21s CPU
|
||||
electrons : 0.86s CPU
|
||||
forces : 0.01s CPU
|
||||
stress : 0.04s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.09s CPU
|
||||
potinit : 0.01s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.63s CPU ( 7 calls, 0.090 s avg)
|
||||
sum_band : 0.15s CPU ( 7 calls, 0.021 s avg)
|
||||
v_of_rho : 0.03s CPU ( 8 calls, 0.004 s avg)
|
||||
mix_rho : 0.02s CPU ( 7 calls, 0.003 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 68 calls, 0.000 s avg)
|
||||
cegterg : 0.56s CPU ( 28 calls, 0.020 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.60s CPU ( 96 calls, 0.006 s avg)
|
||||
g_psi : 0.01s CPU ( 64 calls, 0.000 s avg)
|
||||
cdiaghg : 0.01s CPU ( 92 calls, 0.000 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 96 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 104 calls, 0.000 s avg)
|
||||
cft3s : 0.66s CPU ( 919 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 96 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,34 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
prefix = 'sic'
|
||||
restart_mode = 'from_scratch'
|
||||
wf_collect = .false.
|
||||
pseudo_dir = '../pp/'
|
||||
outdir = './'
|
||||
tprnfor = .true.
|
||||
tstress = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 2
|
||||
celldm(1) = 8.237
|
||||
nat = 2
|
||||
ntyp = 2
|
||||
ecutwfc = 60
|
||||
occupations = 'smearing'
|
||||
smearing = 'mp'
|
||||
degauss = 0.02
|
||||
nbnd = 4
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.0855 Si.pz-vbc.UPF
|
||||
C 12.01078 C.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Si 0.00 0.00 0.00
|
||||
C 0.25 0.25 0.25
|
||||
K_POINTS automatic
|
||||
8 8 8 1 1 1
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
#!/bin/bash
|
||||
#$ -S /bin/bash
|
||||
#$ -l qname=parallel.q
|
||||
#$ -l h_rt=6:60:00
|
||||
#$ -o jobtest.out
|
||||
#$ -e jobtest.err
|
||||
#$ -pe orte 8
|
||||
#$ -cwd
|
||||
#$ -j y
|
||||
#$ -R y
|
||||
module load intel/ics-2013
|
||||
module load openmpi-x86_64
|
||||
|
||||
mpirun -np 8 /share/scratch/sponce/espresso/bin/pw.x --npool 8 < scf.in > scf.out
|
||||
mpirun -np 8 /share/scratch/sponce/espresso/bin/ph.x --npool 8 < ph.in > ph.out
|
||||
|
|
@ -0,0 +1,565 @@
|
|||
|
||||
Program PWSCF v.5.2.0 (svn rev. 11607) starts on 26Jul2015 at 14: 1:19
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
Waiting for input...
|
||||
Reading input from standard input
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
file C.UPF: wavefunction(s) 3d renormalized
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 559 559 187 8801 8801 1639
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (alat) = 8.2370 a.u.
|
||||
unit-cell volume = 139.7163 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 2
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 60.0000 Ry
|
||||
charge density cutoff = 240.0000 Ry
|
||||
convergence threshold = 1.0E-10
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
||||
|
||||
celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file:
|
||||
../pp/Si.pz-vbc.UPF
|
||||
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
PseudoPot. # 2 for C read from file:
|
||||
../pp/C.UPF
|
||||
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 461 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08550 Si( 1.00)
|
||||
C 4.00 12.01078 C ( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 60 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125
|
||||
k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375
|
||||
k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375
|
||||
k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375
|
||||
k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375
|
||||
k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375
|
||||
k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375
|
||||
k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375
|
||||
k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375
|
||||
k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750
|
||||
k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750
|
||||
k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750
|
||||
k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750
|
||||
k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750
|
||||
k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750
|
||||
k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375
|
||||
k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750
|
||||
k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750
|
||||
k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750
|
||||
k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750
|
||||
k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750
|
||||
k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375
|
||||
k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750
|
||||
k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750
|
||||
k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750
|
||||
k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750
|
||||
k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375
|
||||
k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750
|
||||
k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750
|
||||
k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375
|
||||
k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750
|
||||
k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375
|
||||
k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125
|
||||
k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375
|
||||
k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375
|
||||
k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375
|
||||
k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375
|
||||
k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375
|
||||
k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375
|
||||
k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750
|
||||
k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750
|
||||
k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750
|
||||
k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750
|
||||
k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375
|
||||
k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750
|
||||
k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750
|
||||
k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750
|
||||
k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375
|
||||
k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750
|
||||
k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375
|
||||
k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125
|
||||
k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375
|
||||
k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375
|
||||
k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375
|
||||
k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375
|
||||
k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750
|
||||
k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750
|
||||
k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375
|
||||
k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125
|
||||
k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375
|
||||
|
||||
Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.07 Mb ( 1107, 4)
|
||||
NL pseudopotentials 0.14 Mb ( 1107, 8)
|
||||
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
||||
Each G-vector array 0.07 Mb ( 8801)
|
||||
G-vector shells 0.00 Mb ( 140)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.27 Mb ( 1107, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
||||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99947, renormalised to 8.00000
|
||||
Starting wfc are 13 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.8 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.3 secs
|
||||
|
||||
total energy = -19.25308752 Ry
|
||||
Harris-Foulkes estimate = -19.53833880 Ry
|
||||
estimated scf accuracy < 0.42710603 Ry
|
||||
|
||||
iteration # 2 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.34E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 4.8 secs
|
||||
|
||||
total energy = -19.36786467 Ry
|
||||
Harris-Foulkes estimate = -19.45385323 Ry
|
||||
estimated scf accuracy < 0.16308665 Ry
|
||||
|
||||
iteration # 3 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.04E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.3 secs
|
||||
|
||||
total energy = -19.39946929 Ry
|
||||
Harris-Foulkes estimate = -19.39957518 Ry
|
||||
estimated scf accuracy < 0.00076741 Ry
|
||||
|
||||
iteration # 4 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.59E-06, avg # of iterations = 2.7
|
||||
|
||||
total cpu time spent up to now is 7.8 secs
|
||||
|
||||
total energy = -19.39967835 Ry
|
||||
Harris-Foulkes estimate = -19.39970469 Ry
|
||||
estimated scf accuracy < 0.00005390 Ry
|
||||
|
||||
iteration # 5 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.74E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 9.4 secs
|
||||
|
||||
total energy = -19.39968842 Ry
|
||||
Harris-Foulkes estimate = -19.39968853 Ry
|
||||
estimated scf accuracy < 0.00000028 Ry
|
||||
|
||||
iteration # 6 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.55E-09, avg # of iterations = 2.3
|
||||
|
||||
total cpu time spent up to now is 10.9 secs
|
||||
|
||||
total energy = -19.39968856 Ry
|
||||
Harris-Foulkes estimate = -19.39968856 Ry
|
||||
estimated scf accuracy < 6.8E-09 Ry
|
||||
|
||||
iteration # 7 ecut= 60.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.53E-11, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 12.5 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k =-0.0625 0.0625 0.0625 ( 1091 PWs) bands (ev):
|
||||
|
||||
-5.9785 8.8251 9.1864 9.1864
|
||||
|
||||
k =-0.1875 0.1875-0.0625 ( 1091 PWs) bands (ev):
|
||||
|
||||
-5.5725 7.3079 8.4924 9.1321
|
||||
|
||||
k =-0.3125 0.3125-0.1875 ( 1098 PWs) bands (ev):
|
||||
|
||||
-4.5868 4.5382 8.0021 8.7413
|
||||
|
||||
k =-0.4375 0.4375-0.3125 ( 1107 PWs) bands (ev):
|
||||
|
||||
-3.1742 1.9012 7.7843 8.3175
|
||||
|
||||
k = 0.4375-0.4375 0.5625 ( 1094 PWs) bands (ev):
|
||||
|
||||
-2.4164 0.8203 7.8688 8.0604
|
||||
|
||||
k = 0.3125-0.3125 0.4375 ( 1093 PWs) bands (ev):
|
||||
|
||||
-3.6674 2.7105 8.0671 8.2057
|
||||
|
||||
k = 0.1875-0.1875 0.3125 ( 1094 PWs) bands (ev):
|
||||
|
||||
-4.9749 5.4937 8.3551 8.6706
|
||||
|
||||
k = 0.0625-0.0625 0.1875 ( 1095 PWs) bands (ev):
|
||||
|
||||
-5.7747 8.1306 8.8232 9.0045
|
||||
|
||||
k =-0.0625 0.3125 0.0625 ( 1100 PWs) bands (ev):
|
||||
|
||||
-5.3702 7.2429 8.2499 8.4337
|
||||
|
||||
k =-0.1875 0.4375-0.0625 ( 1093 PWs) bands (ev):
|
||||
|
||||
-4.5788 5.4864 7.2080 8.1618
|
||||
|
||||
k =-0.3125 0.5625-0.1875 ( 1095 PWs) bands (ev):
|
||||
|
||||
-3.2915 2.9673 6.7145 7.6399
|
||||
|
||||
k = 0.5625-0.3125 0.6875 ( 1101 PWs) bands (ev):
|
||||
|
||||
-2.0787 1.1808 6.3844 7.4884
|
||||
|
||||
k = 0.4375-0.1875 0.5625 ( 1098 PWs) bands (ev):
|
||||
|
||||
-2.8138 2.2139 6.2227 7.8728
|
||||
|
||||
k = 0.3125-0.0625 0.4375 ( 1090 PWs) bands (ev):
|
||||
|
||||
-4.1988 4.6202 6.5296 8.4750
|
||||
|
||||
k = 0.1875 0.0625 0.3125 ( 1092 PWs) bands (ev):
|
||||
|
||||
-5.1713 6.3914 7.8847 8.8349
|
||||
|
||||
k =-0.0625 0.5625 0.0625 ( 1089 PWs) bands (ev):
|
||||
|
||||
-3.9919 5.1739 6.9578 7.0522
|
||||
|
||||
k =-0.1875 0.6875-0.0625 ( 1084 PWs) bands (ev):
|
||||
|
||||
-2.8912 3.6851 5.9125 6.5876
|
||||
|
||||
k = 0.6875-0.1875 0.8125 ( 1098 PWs) bands (ev):
|
||||
|
||||
-1.6108 2.1171 4.6878 6.5538
|
||||
|
||||
k = 0.5625-0.0625 0.6875 ( 1102 PWs) bands (ev):
|
||||
|
||||
-1.6654 2.2291 4.0803 7.0475
|
||||
|
||||
k = 0.4375 0.0625 0.5625 ( 1095 PWs) bands (ev):
|
||||
|
||||
-2.9418 3.1492 5.1606 7.8232
|
||||
|
||||
k = 0.3125 0.1875 0.4375 ( 1093 PWs) bands (ev):
|
||||
|
||||
-4.0182 3.6785 7.4128 8.3700
|
||||
|
||||
k =-0.0625 0.8125 0.0625 ( 1091 PWs) bands (ev):
|
||||
|
||||
-2.0234 2.7289 5.9526 6.2650
|
||||
|
||||
k = 0.8125-0.0625 0.9375 ( 1100 PWs) bands (ev):
|
||||
|
||||
-1.0378 1.8201 5.0800 5.9078
|
||||
|
||||
k = 0.6875 0.0625 0.8125 ( 1104 PWs) bands (ev):
|
||||
|
||||
-1.0116 2.0229 3.8504 6.3626
|
||||
|
||||
k = 0.5625 0.1875 0.6875 ( 1095 PWs) bands (ev):
|
||||
|
||||
-1.7670 1.5266 5.1988 7.1920
|
||||
|
||||
k = 0.4375 0.3125 0.5625 ( 1104 PWs) bands (ev):
|
||||
|
||||
-2.6012 1.3478 7.2680 7.9509
|
||||
|
||||
k =-0.0625-0.9375 0.0625 ( 1101 PWs) bands (ev):
|
||||
|
||||
-1.1126 1.6938 5.7480 6.0998
|
||||
|
||||
k =-0.1875-0.8125-0.0625 ( 1094 PWs) bands (ev):
|
||||
|
||||
-1.8914 2.6906 5.3745 6.1219
|
||||
|
||||
k =-0.3125-0.6875-0.1875 ( 1093 PWs) bands (ev):
|
||||
|
||||
-2.4533 2.4366 5.7818 6.9636
|
||||
|
||||
k =-0.0625-0.6875 0.0625 ( 1087 PWs) bands (ev):
|
||||
|
||||
-3.0560 3.9758 6.3605 6.5881
|
||||
|
||||
k =-0.1875-0.5625-0.0625 ( 1088 PWs) bands (ev):
|
||||
|
||||
-3.8094 4.6024 6.5462 7.3267
|
||||
|
||||
k =-0.0625-0.4375 0.0625 ( 1089 PWs) bands (ev):
|
||||
|
||||
-4.7715 6.2580 7.6254 7.6897
|
||||
|
||||
k =-0.1875 0.1875 0.1875 ( 1098 PWs) bands (ev):
|
||||
|
||||
-5.3721 6.4369 8.8389 8.8389
|
||||
|
||||
k =-0.3125 0.3125 0.0625 ( 1092 PWs) bands (ev):
|
||||
|
||||
-4.7778 5.4764 7.2346 8.9048
|
||||
|
||||
k =-0.4375 0.4375-0.0625 ( 1094 PWs) bands (ev):
|
||||
|
||||
-3.6445 3.8205 5.8098 8.3971
|
||||
|
||||
k = 0.4375-0.4375 0.8125 ( 1098 PWs) bands (ev):
|
||||
|
||||
-2.2640 1.6919 5.6922 7.7597
|
||||
|
||||
k = 0.3125-0.3125 0.6875 ( 1099 PWs) bands (ev):
|
||||
|
||||
-2.2516 1.6647 6.1585 7.3389
|
||||
|
||||
k = 0.1875-0.1875 0.5625 ( 1089 PWs) bands (ev):
|
||||
|
||||
-3.6330 3.8373 6.9609 7.2862
|
||||
|
||||
k =-0.1875 0.4375 0.1875 ( 1094 PWs) bands (ev):
|
||||
|
||||
-4.3897 4.6152 7.8057 7.9768
|
||||
|
||||
k =-0.3125 0.5625 0.0625 ( 1091 PWs) bands (ev):
|
||||
|
||||
-3.4526 3.8578 5.8722 7.6419
|
||||
|
||||
k = 0.5625-0.3125 0.9375 ( 1097 PWs) bands (ev):
|
||||
|
||||
-2.1438 2.6430 4.6395 6.8500
|
||||
|
||||
k = 0.4375-0.1875 0.8125 ( 1097 PWs) bands (ev):
|
||||
|
||||
-1.4673 1.8090 4.7381 6.3683
|
||||
|
||||
k = 0.3125-0.0625 0.6875 ( 1093 PWs) bands (ev):
|
||||
|
||||
-2.5757 3.1827 5.2983 6.6463
|
||||
|
||||
k =-0.1875 0.6875 0.1875 ( 1088 PWs) bands (ev):
|
||||
|
||||
-2.7381 3.1483 5.8351 6.8575
|
||||
|
||||
k = 0.6875-0.1875 1.0625 ( 1095 PWs) bands (ev):
|
||||
|
||||
-1.6523 2.5549 4.7990 5.8239
|
||||
|
||||
k = 0.5625-0.0625 0.9375 ( 1101 PWs) bands (ev):
|
||||
|
||||
-0.8349 2.2101 4.0809 5.0377
|
||||
|
||||
k = 0.4375 0.0625 0.8125 ( 1098 PWs) bands (ev):
|
||||
|
||||
-1.3648 2.3293 4.2751 5.7836
|
||||
|
||||
k =-0.1875-1.0625 0.1875 ( 1106 PWs) bands (ev):
|
||||
|
||||
-1.0104 1.9068 4.2980 6.4002
|
||||
|
||||
k =-0.3125-0.9375 0.0625 ( 1099 PWs) bands (ev):
|
||||
|
||||
-0.9233 2.0293 4.4501 5.4229
|
||||
|
||||
k =-0.1875-0.8125 0.1875 ( 1100 PWs) bands (ev):
|
||||
|
||||
-1.7840 2.4906 4.8534 6.5555
|
||||
|
||||
k =-0.3125 0.3125 0.3125 ( 1089 PWs) bands (ev):
|
||||
|
||||
-4.2113 3.5607 8.4436 8.4436
|
||||
|
||||
k =-0.4375 0.4375 0.1875 ( 1101 PWs) bands (ev):
|
||||
|
||||
-3.4811 2.8537 6.8362 8.3752
|
||||
|
||||
k = 0.4375-0.4375 1.0625 ( 1106 PWs) bands (ev):
|
||||
|
||||
-2.3185 2.5811 4.5359 7.6822
|
||||
|
||||
k = 0.3125-0.3125 0.9375 ( 1106 PWs) bands (ev):
|
||||
|
||||
-1.2545 2.0382 3.7574 6.9599
|
||||
|
||||
k =-0.3125 0.5625 0.3125 ( 1097 PWs) bands (ev):
|
||||
|
||||
-2.9893 2.0546 7.3556 7.6789
|
||||
|
||||
k = 0.5625-0.3125 1.1875 ( 1103 PWs) bands (ev):
|
||||
|
||||
-2.0924 1.8318 5.5628 7.0621
|
||||
|
||||
k = 0.4375-0.1875 1.0625 ( 1101 PWs) bands (ev):
|
||||
|
||||
-1.1240 2.1391 3.8864 6.0417
|
||||
|
||||
k =-0.3125-1.1875 0.3125 ( 1106 PWs) bands (ev):
|
||||
|
||||
-1.6083 1.6520 4.8602 7.0903
|
||||
|
||||
k =-0.4375 0.4375 0.4375 ( 1095 PWs) bands (ev):
|
||||
|
||||
-2.7786 1.1722 8.2106 8.2106
|
||||
|
||||
k = 0.4375-0.4375 1.3125 ( 1100 PWs) bands (ev):
|
||||
|
||||
-2.2466 1.0054 6.9186 7.8969
|
||||
|
||||
the Fermi energy is 9.3232 ev
|
||||
|
||||
! total energy = -19.39968856 Ry
|
||||
Harris-Foulkes estimate = -19.39968856 Ry
|
||||
estimated scf accuracy < 4.7E-11 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 5.26423158 Ry
|
||||
hartree contribution = 2.32028868 Ry
|
||||
xc contribution = -6.05708476 Ry
|
||||
ewald contribution = -20.92722319 Ry
|
||||
smearing contrib. (-TS) = 0.00009912 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -31.56
|
||||
-0.00021457 -0.00000000 -0.00000000 -31.56 -0.00 -0.00
|
||||
-0.00000000 -0.00021457 0.00000000 -0.00 -31.56 0.00
|
||||
-0.00000000 0.00000000 -0.00021457 -0.00 0.00 -31.56
|
||||
|
||||
|
||||
Writing output data file sic.save
|
||||
|
||||
init_run : 1.42s CPU 1.62s WALL ( 1 calls)
|
||||
electrons : 10.17s CPU 10.69s WALL ( 1 calls)
|
||||
forces : 0.04s CPU 0.13s WALL ( 1 calls)
|
||||
stress : 0.26s CPU 0.28s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 1.32s CPU 1.39s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 8.65s CPU 9.06s WALL ( 7 calls)
|
||||
sum_band : 1.47s CPU 1.55s WALL ( 7 calls)
|
||||
v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls)
|
||||
mix_rho : 0.01s CPU 0.02s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.30s CPU 0.32s WALL ( 1020 calls)
|
||||
cegterg : 8.40s CPU 8.80s WALL ( 420 calls)
|
||||
|
||||
Called by sum_band:
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 9.12s CPU 9.52s WALL ( 1384 calls)
|
||||
g_psi : 0.09s CPU 0.09s WALL ( 904 calls)
|
||||
cdiaghg : 0.09s CPU 0.08s WALL ( 1324 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.08s CPU 0.08s WALL ( 1384 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.10s CPU 0.10s WALL ( 1684 calls)
|
||||
fft : 0.03s CPU 0.04s WALL ( 36 calls)
|
||||
fftw : 9.59s CPU 10.07s WALL ( 13326 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 60 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatter : 0.37s CPU 0.49s WALL ( 13362 calls)
|
||||
|
||||
PWSCF : 12.03s CPU 13.07s WALL
|
||||
|
||||
|
||||
This run was terminated on: 14: 1:32 26Jul2015
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,11 @@
|
|||
--
|
||||
&inputph
|
||||
prefix = 'sic'
|
||||
fildvscf = 'dvscf'
|
||||
ldisp = .true
|
||||
fildyn = 'sic.dyn'
|
||||
nq1=6,
|
||||
nq2=6,
|
||||
nq3=6,
|
||||
tr2_ph = 1.0d-12
|
||||
/
|
||||
|
|
@ -0,0 +1,32 @@
|
|||
#
|
||||
# Post-processing script QE --> EPW
|
||||
# 14/07/2015 - Samuel Ponce
|
||||
#
|
||||
|
||||
import numpy as np
|
||||
import os
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
|
||||
prefix = str(user_input)
|
||||
|
||||
# Enter the number of irr. q-points
|
||||
user_input = raw_input('Enter the number of irreducible q-points\n')
|
||||
nqpt = user_input
|
||||
try:
|
||||
nqpt = int(user_input)
|
||||
except ValueError:
|
||||
raise Exception('The value you enter is not an integer!')
|
||||
|
||||
for iqpt in np.arange(1,nqpt+1):
|
||||
label = str(iqpt)
|
||||
|
||||
os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q'+label)
|
||||
if (iqpt == 1):
|
||||
os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('cp -r _ph0/'+prefix+'.phsave save/')
|
||||
else:
|
||||
os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
|
||||
os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
&control
|
||||
calculation = 'scf'
|
||||
prefix = 'sic'
|
||||
restart_mode = 'from_scratch'
|
||||
wf_collect = .false.
|
||||
pseudo_dir = '../pp'
|
||||
outdir = './'
|
||||
tprnfor = .true.
|
||||
tstress = .true.
|
||||
/
|
||||
&system
|
||||
ibrav = 2
|
||||
celldm(1) = 8.237
|
||||
nat = 2
|
||||
ntyp = 2
|
||||
ecutwfc = 60
|
||||
occupations = 'smearing'
|
||||
smearing = 'mp'
|
||||
degauss = 0.02
|
||||
nbnd = 4
|
||||
/
|
||||
&electrons
|
||||
diagonalization = 'david'
|
||||
mixing_beta = 0.7
|
||||
conv_thr = 1.0d-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.0855 Si.pz-vbc.UPF
|
||||
C 12.01078 C.UPF
|
||||
ATOMIC_POSITIONS alat
|
||||
Si 0.00 0.00 0.00
|
||||
C 0.25 0.25 0.25
|
||||
K_POINTS automatic
|
||||
8 8 8 1 1 1
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,895 @@
|
|||
<PP_INFO>
|
||||
Generated using unknown code
|
||||
Author: von Barth and Car Generation date: before 1984
|
||||
Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local
|
||||
0 The Pseudo was generated with a Non-Relativistic Calculation
|
||||
0.00000000000E+00 Local Potential cutoff radius
|
||||
nl pn l occ Rcut Rcut US E pseu
|
||||
3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
|
||||
3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
|
||||
</PP_INFO>
|
||||
|
||||
|
||||
<PP_HEADER>
|
||||
0 Version Number
|
||||
Si Element
|
||||
NC Norm - Conserving pseudopotential
|
||||
F Nonlinear Core Correction
|
||||
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
|
||||
4.00000000000 Z valence
|
||||
0.00000000000 Total energy
|
||||
0.0000000 0.0000000 Suggested cutoff for wfc and rho
|
||||
1 Max angular momentum component
|
||||
431 Number of points in mesh
|
||||
2 2 Number of Wavefunctions, Number of Projectors
|
||||
Wavefunctions nl l occ
|
||||
3S 0 2.00
|
||||
3P 1 2.00
|
||||
</PP_HEADER>
|
||||
|
||||
|
||||
<PP_MESH>
|
||||
<PP_R>
|
||||
1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03
|
||||
1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03
|
||||
1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03
|
||||
1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03
|
||||
1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03
|
||||
2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03
|
||||
2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03
|
||||
2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03
|
||||
2.91158599845E-03 2.98529314892E-03 3.06086620479E-03 3.13835240167E-03
|
||||
3.21780017097E-03 3.29925917012E-03 3.38278031365E-03 3.46841580500E-03
|
||||
3.55621916913E-03 3.64624528601E-03 3.73855042489E-03 3.83319227948E-03
|
||||
3.93023000403E-03 4.02972425027E-03 4.13173720535E-03 4.23633263067E-03
|
||||
4.34357590180E-03 4.45353404926E-03 4.56627580048E-03 4.68187162272E-03
|
||||
4.80039376712E-03 4.92191631390E-03 5.04651521860E-03 5.17426835959E-03
|
||||
5.30525558674E-03 5.43955877133E-03 5.57726185723E-03 5.71845091334E-03
|
||||
5.86321418742E-03 6.01164216124E-03 6.16382760710E-03 6.31986564586E-03
|
||||
6.47985380639E-03 6.64389208648E-03 6.81208301540E-03 6.98453171795E-03
|
||||
7.16134598020E-03 7.34263631681E-03 7.52851604013E-03 7.71910133106E-03
|
||||
7.91451131160E-03 8.11486811934E-03 8.32029698382E-03 8.53092630477E-03
|
||||
8.74688773236E-03 8.96831624951E-03 9.19535025627E-03 9.42813165627E-03
|
||||
9.66680594547E-03 9.91152230307E-03 1.01624336848E-02 1.04196969183E-02
|
||||
1.06834728016E-02 1.09539262032E-02 1.12312261653E-02 1.15155460093E-02
|
||||
1.18070634444E-02 1.21059606785E-02 1.24124245322E-02 1.27266465552E-02
|
||||
1.30488231466E-02 1.33791556773E-02 1.37178506158E-02 1.40651196574E-02
|
||||
1.44211798568E-02 1.47862537629E-02 1.51605695591E-02 1.55443612047E-02
|
||||
1.59378685820E-02 1.63413376461E-02 1.67550205781E-02 1.71791759435E-02
|
||||
1.76140688530E-02 1.80599711289E-02 1.85171614747E-02 1.89859256492E-02
|
||||
1.94665566453E-02 1.99593548730E-02 2.04646283472E-02 2.09826928803E-02
|
||||
2.15138722794E-02 2.20584985491E-02 2.26169120985E-02 2.31894619542E-02
|
||||
2.37765059784E-02 2.43784110929E-02 2.49955535079E-02 2.56283189576E-02
|
||||
2.62771029408E-02 2.69423109688E-02 2.76243588182E-02 2.83236727911E-02
|
||||
2.90406899815E-02 2.97758585485E-02 3.05296379963E-02 3.13024994618E-02
|
||||
3.20949260084E-02 3.29074129285E-02 3.37404680529E-02 3.45946120682E-02
|
||||
3.54703788422E-02 3.63683157577E-02 3.72889840544E-02 3.82329591799E-02
|
||||
3.92008311496E-02 4.01932049148E-02 4.12107007415E-02 4.22539545976E-02
|
||||
4.33236185509E-02 4.44203611761E-02 4.55448679730E-02 4.66978417950E-02
|
||||
4.78800032883E-02 4.90920913422E-02 5.03348635513E-02 5.16090966887E-02
|
||||
5.29155871916E-02 5.42551516589E-02 5.56286273622E-02 5.70368727685E-02
|
||||
5.84807680770E-02 5.99612157692E-02 6.14791411732E-02 6.30354930418E-02
|
||||
6.46312441454E-02 6.62673918806E-02 6.79449588929E-02 6.96649937163E-02
|
||||
7.14285714286E-02 7.32367943232E-02 7.50907925983E-02 7.69917250632E-02
|
||||
7.89407798625E-02 8.09391752191E-02 8.29881601949E-02 8.50890154723E-02
|
||||
8.72430541543E-02 8.94516225851E-02 9.17161011920E-02 9.40379053477E-02
|
||||
9.64184862554E-02 9.88593318558E-02 1.01361967757E-01 1.03927958187E-01
|
||||
1.06558906974E-01 1.09256458547E-01 1.12022298964E-01 1.14858156963E-01
|
||||
1.17765805050E-01 1.20747060599E-01 1.23803786991E-01 1.26937894780E-01
|
||||
1.30151342885E-01 1.33446139817E-01 1.36824344930E-01 1.40288069712E-01
|
||||
1.43839479105E-01 1.47480792855E-01 1.51214286901E-01 1.55042294799E-01
|
||||
1.58967209178E-01 1.62991483238E-01 1.67117632280E-01 1.71348235283E-01
|
||||
1.75685936511E-01 1.80133447168E-01 1.84693547094E-01 1.89369086499E-01
|
||||
1.94162987747E-01 1.99078247183E-01 2.04117937005E-01 2.09285207181E-01
|
||||
2.14583287425E-01 2.20015489208E-01 2.25585207835E-01 2.31295924560E-01
|
||||
2.37151208767E-01 2.43154720199E-01 2.49310211247E-01 2.55621529293E-01
|
||||
2.62092619116E-01 2.68727525357E-01 2.75530395050E-01 2.82505480209E-01
|
||||
2.89657140489E-01 2.96989845911E-01 3.04508179655E-01 3.12216840924E-01
|
||||
3.20120647881E-01 3.28224540665E-01 3.36533584471E-01 3.45052972722E-01
|
||||
3.53788030314E-01 3.62744216941E-01 3.71927130513E-01 3.81342510648E-01
|
||||
3.90996242266E-01 4.00894359264E-01 4.11043048286E-01 4.21448652594E-01
|
||||
4.32117676029E-01 4.43056787079E-01 4.54272823043E-01 4.65772794309E-01
|
||||
4.77563888734E-01 4.89653476136E-01 5.02049112899E-01 5.14758546701E-01
|
||||
5.27789721352E-01 5.41150781760E-01 5.54850079022E-01 5.68896175645E-01
|
||||
5.83297850898E-01 5.98064106295E-01 6.13204171227E-01 6.28727508728E-01
|
||||
6.44643821388E-01 6.60963057422E-01 6.77695416883E-01 6.94851358040E-01
|
||||
7.12441603915E-01 7.30477148985E-01 7.48969266052E-01 7.67929513291E-01
|
||||
7.87369741474E-01 8.07302101377E-01 8.27739051373E-01 8.48693365221E-01
|
||||
8.70178140050E-01 8.92206804543E-01 9.14793127333E-01 9.37951225606E-01
|
||||
9.61695573929E-01 9.86041013291E-01 1.01100276038E+00 1.03659641711E+00
|
||||
1.06283798035E+00 1.08974385192E+00 1.11733084887E+00 1.14561621398E+00
|
||||
1.17461762651E+00 1.20435321329E+00 1.23484156004E+00 1.26610172296E+00
|
||||
1.29815324067E+00 1.33101614642E+00 1.36471098059E+00 1.39925880354E+00
|
||||
1.43468120880E+00 1.47100033651E+00 1.50823888732E+00 1.54642013654E+00
|
||||
1.58556794867E+00 1.62570679239E+00 1.66686175578E+00 1.70905856203E+00
|
||||
1.75232358551E+00 1.79668386827E+00 1.84216713694E+00 1.88880182004E+00
|
||||
1.93661706576E+00 1.98564276019E+00 2.03590954598E+00 2.08744884152E+00
|
||||
2.14029286053E+00 2.19447463225E+00 2.25002802205E+00 2.30698775262E+00
|
||||
2.36538942562E+00 2.42526954402E+00 2.48666553483E+00 2.54961577255E+00
|
||||
2.61415960312E+00 2.68033736854E+00 2.74819043207E+00 2.81776120409E+00
|
||||
2.88909316858E+00 2.96223091035E+00 3.03722014286E+00 3.11410773684E+00
|
||||
3.19294174952E+00 3.27377145474E+00 3.35664737368E+00 3.44162130651E+00
|
||||
3.52874636468E+00 3.61807700420E+00 3.70966905963E+00 3.80357977898E+00
|
||||
3.89986785951E+00 3.99859348440E+00 4.09981836039E+00 4.20360575631E+00
|
||||
4.31002054267E+00 4.41912923217E+00 4.53100002129E+00 4.64570283293E+00
|
||||
4.76330936007E+00 4.88389311061E+00 5.00752945333E+00 5.13429566498E+00
|
||||
5.26427097854E+00 5.39753663284E+00 5.53417592323E+00 5.67427425373E+00
|
||||
5.81791919035E+00 5.96520051586E+00 6.11621028587E+00 6.27104288641E+00
|
||||
6.42979509289E+00 6.59256613062E+00 6.75945773678E+00 6.93057422407E+00
|
||||
7.10602254585E+00 7.28591236305E+00 7.47035611265E+00 7.65946907800E+00
|
||||
7.85336946087E+00 8.05217845529E+00 8.25602032337E+00 8.46502247291E+00
|
||||
8.67931553705E+00 8.89903345594E+00 9.12431356043E+00 9.35529665792E+00
|
||||
9.59212712035E+00 9.83495297449E+00 1.00839259944E+01 1.03392017963E+01
|
||||
1.06009399359E+01 1.08693040080E+01 1.11444617490E+01 1.14265851414E+01
|
||||
1.17158505214E+01 1.20124386894E+01 1.23165350226E+01 1.26283295912E+01
|
||||
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|
||||
|
||||
|
||||
<PP_NONLOCAL>
|
||||
<PP_BETA>
|
||||
1 0 Beta L
|
||||
359
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||||
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|
||||
</PP_BETA>
|
||||
<PP_BETA>
|
||||
2 1 Beta L
|
||||
359
|
||||
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|
||||
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||||
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||||
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|
||||
2.40799615291E-05 2.53145599458E-05 2.66124573325E-05 2.79768974611E-05
|
||||
2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05
|
||||
3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05
|
||||
4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05
|
||||
5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05
|
||||
6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05
|
||||
7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05
|
||||
9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04
|
||||
1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04
|
||||
1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04
|
||||
1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04
|
||||
2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04
|
||||
2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04
|
||||
3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04
|
||||
3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04
|
||||
4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04
|
||||
5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04
|
||||
7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04
|
||||
8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03
|
||||
1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03
|
||||
1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03
|
||||
1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03
|
||||
1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03
|
||||
2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03
|
||||
2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03
|
||||
3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03
|
||||
4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03
|
||||
5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03
|
||||
6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03
|
||||
7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03
|
||||
9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02
|
||||
1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02
|
||||
1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02
|
||||
1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02
|
||||
2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02
|
||||
2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02
|
||||
3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02
|
||||
3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02
|
||||
4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02
|
||||
5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02
|
||||
7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02
|
||||
8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02
|
||||
1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01
|
||||
1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01
|
||||
1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01
|
||||
1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01
|
||||
2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01
|
||||
2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01
|
||||
3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01
|
||||
3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01
|
||||
4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01
|
||||
5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01
|
||||
6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01
|
||||
7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01
|
||||
8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01
|
||||
9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00
|
||||
1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00
|
||||
1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00
|
||||
1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00
|
||||
1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00
|
||||
1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00
|
||||
1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00
|
||||
1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01
|
||||
8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01
|
||||
5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01
|
||||
3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01
|
||||
1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02
|
||||
3.25619009130E-02 1.40643868234E-02 -4.14221888248E-04 -1.12499692866E-02
|
||||
-1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02
|
||||
-2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02
|
||||
-1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03
|
||||
-6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03
|
||||
-1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04
|
||||
-3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05
|
||||
-4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06
|
||||
-3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07
|
||||
-1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09
|
||||
-1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11
|
||||
-1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13
|
||||
-2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
</PP_BETA>
|
||||
<PP_DIJ>
|
||||
2 Number of nonzero Dij
|
||||
1 1 1.52388501179E+00
|
||||
2 2 3.68330413052E+00
|
||||
</PP_DIJ>
|
||||
</PP_NONLOCAL>
|
||||
|
||||
|
||||
<PP_PSWFC>
|
||||
3S 0 2.00 Wavefunction
|
||||
1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04
|
||||
2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04
|
||||
2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04
|
||||
2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04
|
||||
2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04
|
||||
3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04
|
||||
3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04
|
||||
3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04
|
||||
4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04
|
||||
4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04
|
||||
5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04
|
||||
5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04
|
||||
6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04
|
||||
6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04
|
||||
7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04
|
||||
8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04
|
||||
9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04
|
||||
1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03
|
||||
1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03
|
||||
1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03
|
||||
1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03
|
||||
1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03
|
||||
1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03
|
||||
1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03
|
||||
2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03
|
||||
2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03
|
||||
2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03
|
||||
2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03
|
||||
3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03
|
||||
3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03
|
||||
3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03
|
||||
4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03
|
||||
4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03
|
||||
5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03
|
||||
5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03
|
||||
6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03
|
||||
6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03
|
||||
7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03
|
||||
8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03
|
||||
9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03
|
||||
1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02
|
||||
1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02
|
||||
1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02
|
||||
1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02
|
||||
1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02
|
||||
1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02
|
||||
1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02
|
||||
2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02
|
||||
2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02
|
||||
2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02
|
||||
3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02
|
||||
3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02
|
||||
3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02
|
||||
4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02
|
||||
5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02
|
||||
5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02
|
||||
6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02
|
||||
7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02
|
||||
9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01
|
||||
1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01
|
||||
1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01
|
||||
1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01
|
||||
1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01
|
||||
2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01
|
||||
2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01
|
||||
3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01
|
||||
4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01
|
||||
4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01
|
||||
5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01
|
||||
6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01
|
||||
6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01
|
||||
7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01
|
||||
7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01
|
||||
7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01
|
||||
6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01
|
||||
6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01
|
||||
5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01
|
||||
4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01
|
||||
4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01
|
||||
3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01
|
||||
2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01
|
||||
1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01
|
||||
1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02
|
||||
8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02
|
||||
5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02
|
||||
3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02
|
||||
1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02
|
||||
1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03
|
||||
4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03
|
||||
2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03
|
||||
9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04
|
||||
3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04
|
||||
1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05
|
||||
3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05
|
||||
8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06
|
||||
1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07
|
||||
3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07
|
||||
6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08
|
||||
8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09
|
||||
9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10
|
||||
8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11
|
||||
6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13
|
||||
3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14
|
||||
1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16
|
||||
3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17
|
||||
7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19
|
||||
9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21
|
||||
7.96317720000E-22 2.20876360000E-22 5.92893960000E-23
|
||||
3P 1 2.00 Wavefunction
|
||||
5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07
|
||||
6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07
|
||||
8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07
|
||||
1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06
|
||||
1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06
|
||||
1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06
|
||||
1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06
|
||||
2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06
|
||||
2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06
|
||||
3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06
|
||||
4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06
|
||||
5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06
|
||||
6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06
|
||||
7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06
|
||||
9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05
|
||||
1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05
|
||||
1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05
|
||||
1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05
|
||||
2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05
|
||||
2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05
|
||||
3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05
|
||||
3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05
|
||||
4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05
|
||||
5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05
|
||||
6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05
|
||||
8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05
|
||||
1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04
|
||||
1.23649480000E-04 1.29989420000E-04 1.36654450000E-04 1.43661230000E-04
|
||||
1.51027300000E-04 1.58771080000E-04 1.66911930000E-04 1.75470220000E-04
|
||||
1.84467370000E-04 1.93925870000E-04 2.03869390000E-04 2.14322800000E-04
|
||||
2.25312250000E-04 2.36865240000E-04 2.49010660000E-04 2.61778900000E-04
|
||||
2.75201920000E-04 2.89313280000E-04 3.04148300000E-04 3.19744100000E-04
|
||||
3.36139700000E-04 3.53376130000E-04 3.71496520000E-04 3.90546210000E-04
|
||||
4.10572880000E-04 4.31626640000E-04 4.53760200000E-04 4.77028940000E-04
|
||||
5.01491110000E-04 5.27207940000E-04 5.54243810000E-04 5.82666390000E-04
|
||||
6.12546850000E-04 6.43960000000E-04 6.76984480000E-04 7.11703000000E-04
|
||||
7.48202490000E-04 7.86574370000E-04 8.26914730000E-04 8.69324630000E-04
|
||||
9.13910290000E-04 9.60783420000E-04 1.01006140000E-03 1.06186790000E-03
|
||||
1.11633250000E-03 1.17359180000E-03 1.23378930000E-03 1.29707590000E-03
|
||||
1.36361040000E-03 1.43355940000E-03 1.50709850000E-03 1.58441200000E-03
|
||||
1.66569400000E-03 1.75114830000E-03 1.84098940000E-03 1.93544270000E-03
|
||||
2.03474530000E-03 2.13914660000E-03 2.24890870000E-03 2.36430720000E-03
|
||||
2.48563210000E-03 2.61318830000E-03 2.74729620000E-03 2.88829310000E-03
|
||||
3.03653340000E-03 3.19239000000E-03 3.35625510000E-03 3.52854080000E-03
|
||||
3.70968110000E-03 3.90013180000E-03 4.10037280000E-03 4.31090860000E-03
|
||||
4.53226980000E-03 4.76501450000E-03 5.00972970000E-03 5.26703300000E-03
|
||||
5.53757370000E-03 5.82203500000E-03 6.12113540000E-03 6.43563090000E-03
|
||||
6.76631660000E-03 7.11402880000E-03 7.47964760000E-03 7.86409830000E-03
|
||||
8.26835490000E-03 8.69344170000E-03 9.14043630000E-03 9.61047250000E-03
|
||||
1.01047430000E-02 1.06245030000E-02 1.11710720000E-02 1.17458400000E-02
|
||||
1.23502670000E-02 1.29858920000E-02 1.36543300000E-02 1.43572860000E-02
|
||||
1.50965470000E-02 1.58739980000E-02 1.66916200000E-02 1.75514970000E-02
|
||||
1.84558220000E-02 1.94069000000E-02 2.04071570000E-02 2.14591440000E-02
|
||||
2.25655440000E-02 2.37291760000E-02 2.49530080000E-02 2.62401550000E-02
|
||||
2.75938960000E-02 2.90176730000E-02 3.05151040000E-02 3.20899900000E-02
|
||||
3.37463220000E-02 3.54882890000E-02 3.73202890000E-02 3.92469330000E-02
|
||||
4.12730590000E-02 4.34037380000E-02 4.56442810000E-02 4.80002480000E-02
|
||||
5.04774590000E-02 5.30819960000E-02 5.58202150000E-02 5.86987480000E-02
|
||||
6.17245120000E-02 6.49047110000E-02 6.82468380000E-02 7.17586760000E-02
|
||||
7.54482990000E-02 7.93240660000E-02 8.33946140000E-02 8.76688500000E-02
|
||||
9.21559370000E-02 9.68652750000E-02 1.01806480000E-01 1.06989340000E-01
|
||||
1.12423820000E-01 1.18119960000E-01 1.24087880000E-01 1.30337690000E-01
|
||||
1.36879400000E-01 1.43722920000E-01 1.50877850000E-01 1.58353500000E-01
|
||||
1.66158660000E-01 1.74301550000E-01 1.82789630000E-01 1.91629470000E-01
|
||||
2.00826520000E-01 2.10384990000E-01 2.20307600000E-01 2.30595350000E-01
|
||||
2.41247350000E-01 2.52260530000E-01 2.63629390000E-01 2.75345810000E-01
|
||||
2.87398740000E-01 2.99774000000E-01 3.12454040000E-01 3.25417760000E-01
|
||||
3.38640280000E-01 3.52092840000E-01 3.65742680000E-01 3.79553010000E-01
|
||||
3.93482990000E-01 4.07487820000E-01 4.21518900000E-01 4.35524020000E-01
|
||||
4.49447730000E-01 4.63231670000E-01 4.76815050000E-01 4.90135240000E-01
|
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5.03128320000E-01 5.15729770000E-01 5.27875200000E-01 5.39501060000E-01
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5.50545410000E-01 5.60948610000E-01 5.70654070000E-01 5.79608850000E-01
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5.87764310000E-01 5.95076510000E-01 6.01506700000E-01 6.07021580000E-01
|
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6.11593500000E-01 6.15200530000E-01 6.17826490000E-01 6.19460820000E-01
|
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6.20098430000E-01 6.19739460000E-01 6.18389020000E-01 6.16056890000E-01
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6.12757170000E-01 6.08508020000E-01 6.03331340000E-01 5.97252450000E-01
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5.90299870000E-01 5.82505030000E-01 5.73902040000E-01 5.64527500000E-01
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5.54420280000E-01 5.43621320000E-01 5.32173420000E-01 5.20121080000E-01
|
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5.07510270000E-01 4.94388240000E-01 4.80803340000E-01 4.66804780000E-01
|
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4.52442430000E-01 4.37766590000E-01 4.22827820000E-01 4.07676670000E-01
|
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3.92363470000E-01 3.76938150000E-01 3.61449980000E-01 3.45947360000E-01
|
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3.30477610000E-01 3.15086790000E-01 2.99819440000E-01 2.84718400000E-01
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2.69824650000E-01 2.55177080000E-01 2.40812350000E-01 2.26764700000E-01
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2.13065830000E-01 1.99744770000E-01 1.86827730000E-01 1.74338060000E-01
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1.62296140000E-01 1.50719370000E-01 1.39622070000E-01 1.29015560000E-01
|
||||
1.18908150000E-01 1.09305150000E-01 1.00209010000E-01 9.16193630000E-02
|
||||
8.35331560000E-02 7.59447920000E-02 6.88462880000E-02 6.22274440000E-02
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||||
5.60760410000E-02 5.03780330000E-02 4.51177690000E-02 4.02782040000E-02
|
||||
3.58411260000E-02 3.17873740000E-02 2.80970630000E-02 2.47497940000E-02
|
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2.17248660000E-02 1.90014700000E-02 1.65588760000E-02 1.43765980000E-02
|
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1.24345580000E-02 1.07132150000E-02 9.19369060000E-03 7.85787140000E-03
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6.68849120000E-03 5.66919920000E-03 4.78460950000E-03 4.02033410000E-03
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3.36300060000E-03 2.80025640000E-03 2.32075900000E-03 1.91415630000E-03
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1.57105620000E-03 1.28298890000E-03 1.04236110000E-03 8.42407030000E-04
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6.77133640000E-04 5.41264860000E-04 4.30183770000E-04 3.39882290000E-04
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2.66963360000E-04 2.08434130000E-04 1.61738350000E-04 1.24714090000E-04
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||||
9.55445520000E-05 7.27129980000E-05 5.49616660000E-05 4.12547140000E-05
|
||||
3.07450620000E-05 2.27449800000E-05 1.67002290000E-05 1.21675240000E-05
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||||
8.79506470000E-06 6.30586810000E-06 4.48362730000E-06 3.16082490000E-06
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||||
2.20883300000E-06 1.52974750000E-06 1.04971570000E-06 7.13538400000E-07
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4.80345490000E-07 3.20167880000E-07 2.11246630000E-07 1.37943950000E-07
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8.91384640000E-08 5.70064370000E-08 3.61067890000E-08 2.27029220000E-08
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1.42674480000E-08 8.85928130000E-09 5.43382400000E-09 3.29102710000E-09
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1.96759920000E-09 1.16085540000E-09 6.75630550000E-10 3.87774980000E-10
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2.19399450000E-10 1.22325940000E-10 6.71841530000E-11 3.63340970000E-11
|
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1.93415330000E-11 1.01302890000E-11 5.21829130000E-12 2.64257200000E-12
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||||
1.31501070000E-12 6.42751160000E-13 3.08439410000E-13 1.45247130000E-13
|
||||
6.70885120000E-14 3.03793580000E-14 1.34797060000E-14
|
||||
</PP_PSWFC>
|
||||
|
||||
|
||||
<PP_RHOATOM>
|
||||
6.78744415714E-08 7.13545064754E-08 7.50130030343E-08 7.88590890270E-08
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8.29023713546E-08 8.71529676591E-08 9.16215065447E-08 9.63191601842E-08
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1.01257688232E-07 1.06449430194E-07 1.11907378641E-07 1.17645173302E-07
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1.23677180253E-07 1.30018467646E-07 1.36684899300E-07 1.43693163923E-07
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1.51060771524E-07 1.58806157601E-07 1.66948695010E-07 1.75508750027E-07
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1.84507729917E-07 1.93968144961E-07 2.03913648913E-07 2.14369132178E-07
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2.25360756054E-07 2.36915999343E-07 2.49063761873E-07 2.61834447976E-07
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2.75259995798E-07 2.89373979123E-07 3.04211732346E-07 3.19810373877E-07
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3.36208905701E-07 3.53448352448E-07 3.71571877321E-07 3.90624798837E-07
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4.10654816265E-07 4.31712016641E-07 4.53849098775E-07 4.77121462721E-07
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5.01587359034E-07 5.27307984921E-07 5.54347727408E-07 5.82774255448E-07
|
||||
6.12658719724E-07 6.44075920306E-07 6.77104481457E-07 7.11827105410E-07
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||||
7.48330722397E-07 7.86706692016E-07 8.27051090245E-07 8.69464964226E-07
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||||
9.14054465635E-07 9.60931338531E-07 1.01021288628E-06 1.06202260308E-06
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1.11649024535E-06 1.17375221788E-06 1.23395201750E-06 1.29724045155E-06
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1.36377611639E-06 1.43372574078E-06 1.50726461021E-06 1.58457708406E-06
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1.66585696391E-06 1.75130801981E-06 1.84114454664E-06 1.93559183525E-06
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2.03488686060E-06 2.13927835599E-06 2.24902895630E-06 2.36441312877E-06
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2.48572113165E-06 2.61325762240E-06 2.74734230797E-06 2.88831254237E-06
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3.03652180889E-06 3.19234292491E-06 3.35616751171E-06 3.52840686901E-06
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3.70949506511E-06 3.89988681093E-06 4.10006118244E-06 4.31052228605E-06
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4.53180049455E-06 4.76445188703E-06 5.00906315913E-06 5.26625131335E-06
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5.53666446219E-06 5.82098464220E-06 6.11992879567E-06 6.43425330883E-06
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6.76475096844E-06 7.11225779352E-06 7.47765145035E-06 7.86185790816E-06
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8.26584832990E-06 8.69064772393E-06 9.13733186905E-06 9.60703398772E-06
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1.01009476842E-05 1.06203263393E-05 1.11664905868E-05 1.17408317818E-05
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1.23448106678E-05 1.29799686984E-05 1.36479261088E-05 1.43503889076E-05
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1.50891542767E-05 1.58661130256E-05 1.66832565018E-05 1.75426817035E-05
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1.84465978761E-05 1.93973297708E-05 2.03973297626E-05 2.14491755179E-05
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2.25555880507E-05 2.37194312366E-05 2.49437246355E-05 2.62316473232E-05
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2.75865548592E-05 2.90119797459E-05 3.05116496697E-05 3.20894916731E-05
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3.37496506156E-05 3.54964942125E-05 3.73346350415E-05 3.92689333680E-05
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4.13045208789E-05 4.34468174476E-05 4.57015356022E-05 4.80747173562E-05
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5.05727310430E-05 5.32023150987E-05 5.59705826771E-05 5.88850463364E-05
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7.59449801460E-05 7.99204472220E-05 8.41083475613E-05 8.85204776306E-05
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1.14409306670E-04 1.20457276475E-04 1.26834534249E-04 1.33559983228E-04
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1.40653722941E-04 1.48137112473E-04 1.56032873051E-04 1.64365173451E-04
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1.73159753976E-04 1.82444023965E-04 1.92247188140E-04 2.02600389931E-04
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2.13536834428E-04 2.25092032597E-04 2.37303765482E-04 2.50212516582E-04
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7.96525492445E-04 8.44186927934E-04 8.95020287690E-04 9.49266311487E-04
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1.00718693309E-03 1.06906675351E-03 1.13521543724E-03 1.20597012755E-03
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||||
1.28169853611E-03 1.36280101550E-03 1.44971503054E-03 1.54291786080E-03
|
||||
1.64293097742E-03 1.75032469098E-03 1.86572284794E-03 1.98980863193E-03
|
||||
2.12333028683E-03 2.26710809147E-03 2.42204193985E-03 2.58911942881E-03
|
||||
2.76942538420E-03 2.96415198687E-03 3.17460995692E-03 3.40224188817E-03
|
||||
3.64863587683E-03 3.91554107838E-03 4.20488599179E-03 4.51879680281E-03
|
||||
4.85961989349E-03 5.22994598895E-03 5.63263623073E-03 6.07085272007E-03
|
||||
6.54809198021E-03 7.06822148026E-03 7.63552183827E-03 8.25473161734E-03
|
||||
8.93110025755E-03 9.67044322575E-03 1.04792075613E-02 1.13645406197E-02
|
||||
1.23343702837E-02 1.33974913756E-02 1.45636625941E-02 1.58437136848E-02
|
||||
1.72496651358E-02 1.87948595555E-02 2.04941060873E-02 2.23638418504E-02
|
||||
2.44223076821E-02 2.66897405077E-02 2.91885862155E-02 3.19437294696E-02
|
||||
3.49827387282E-02 3.83361457460E-02 4.20377375816E-02 4.61248449322E-02
|
||||
5.06386982499E-02 5.56247550974E-02 6.11330790353E-02 6.72186703971E-02
|
||||
7.39418818448E-02 8.13687509615E-02 8.95713737220E-02 9.86282030421E-02
|
||||
1.08624331067E-01 1.19651729937E-01 1.31809307043E-01 1.45203001714E-01
|
||||
1.59945550727E-01 1.76156216002E-01 1.93960226610E-01 2.13487936246E-01
|
||||
2.34873680852E-01 2.58254294379E-01 2.83767207995E-01 3.11548049634E-01
|
||||
3.41727863753E-01 3.74429749556E-01 4.09764968888E-01 4.47828708912E-01
|
||||
4.88695201116E-01 5.32412672527E-01 5.78997858742E-01 6.28430555358E-01
|
||||
6.80648141533E-01 7.35540541496E-01 7.92945602988E-01 8.52645438304E-01
|
||||
9.14363820542E-01 9.77765035375E-01 1.04245426873E+00 1.10798002508E+00
|
||||
1.17383830195E+00 1.23947888917E+00 1.30431355390E+00 1.36772611076E+00
|
||||
1.42908366320E+00 1.48774933844E+00 1.54309534707E+00 1.59451636640E+00
|
||||
1.64144245552E+00 1.68335114630E+00 1.71977826915E+00 1.75032679233E+00
|
||||
1.77467415974E+00 1.79257705225E+00 1.80387426661E+00 1.80848754596E+00
|
||||
1.80642021411E+00 1.79775417080E+00 1.78264577959E+00 1.76131997244E+00
|
||||
1.73406396575E+00 1.70122005100E+00 1.66317799553E+00 1.62036741973E+00
|
||||
1.57324963909E+00 1.52231014955E+00 1.46805085985E+00 1.41098270247E+00
|
||||
1.35161866032E+00 1.29046713466E+00 1.22802578658E+00 1.16477601723E+00
|
||||
1.10117793565E+00 1.03766609613E+00 9.74645759111E-01 9.12489990616E-01
|
||||
8.51537378857E-01 7.92090476975E-01 7.34414900323E-01 6.78739066643E-01
|
||||
6.25254460192E-01 5.74116445534E-01 5.25445680079E-01 4.79329659784E-01
|
||||
4.35824807773E-01 3.94958772738E-01 3.56732867490E-01 3.21124666515E-01
|
||||
2.88090675842E-01 2.57569078237E-01 2.29482303797E-01 2.03739657116E-01
|
||||
1.80239802677E-01 1.58873071747E-01 1.39523653428E-01 1.22071592303E-01
|
||||
1.06394603600E-01 9.23697173770E-02 7.98746725580E-02 6.87892118302E-02
|
||||
5.89961124946E-02 5.03821054095E-02 4.28385543161E-02 3.62620833301E-02
|
||||
3.05549888781E-02 2.56255301852E-02 2.13881558631E-02 1.77635685525E-02
|
||||
1.46787324971E-02 1.20667960690E-02 9.86694576891E-03 8.02420104906E-03
|
||||
6.48916696713E-03 5.21774402254E-03 4.17081401293E-03 3.31390153063E-03
|
||||
2.61682464386E-03 2.05333769487E-03 1.60077556029E-03 1.23970206519E-03
|
||||
9.53569979124E-04 7.28394495230E-04 5.52444963598E-04 4.15956322780E-04
|
||||
3.10863603533E-04 2.30558422176E-04 1.69670062796E-04 1.23869751783E-04
|
||||
8.96978572944E-05 6.44131854576E-05 4.58628067488E-05 3.23709005455E-05
|
||||
2.26448842907E-05 1.56970165064E-05 1.07796229023E-05 7.33220062225E-06
|
||||
4.93868027793E-06 3.29329859308E-06 2.17364082405E-06 1.41960734920E-06
|
||||
9.17173538900E-07 5.86010515577E-07 3.70152315431E-07 2.31057002880E-07
|
||||
1.42546767838E-07 8.68931575221E-08 5.23201825350E-08 3.11079036664E-08
|
||||
1.82578195566E-08 1.05744841057E-08 6.04162010427E-09 3.40392308423E-09
|
||||
1.89052556977E-09 1.03467123901E-09 5.57796416152E-10 2.96097686370E-10
|
||||
1.54706469600E-10 7.95279943828E-11 4.02058440895E-11 1.99816335008E-11
|
||||
9.75788816220E-12 4.68025536271E-12 2.20380626804E-12 1.01827414674E-12
|
||||
4.61463594204E-13 2.05014946925E-13 8.92502785130E-14 3.80570669856E-14
|
||||
1.58913316061E-14 6.49946773805E-15 2.60740042836E-15 1.03084533573E-15
|
||||
4.07120145099E-16 1.56973730355E-16 5.90528865361E-17 2.16617187479E-17
|
||||
7.74289322406E-18 2.69517051949E-18 9.12953280198E-19 3.00738870230E-19
|
||||
9.62722373209E-20 2.99272711938E-20 9.02742082866E-21 2.64033320961E-21
|
||||
7.48189797580E-22 2.05245510447E-22 5.44611281833E-23 1.39663735504E-23
|
||||
3.45850628223E-24 8.26258107363E-25 1.90269739282E-25 4.21934575465E-26
|
||||
9.00173688475E-27 1.84581078498E-27 3.63404947693E-28
|
||||
</PP_RHOATOM>
|
||||
|
|
@ -0,0 +1,176 @@
|
|||
# Makefile for EPW
|
||||
|
||||
include ../../make.sys
|
||||
include make.libs
|
||||
|
||||
#
|
||||
# use recursive definitions in Makefile to modify the PATH for modules
|
||||
#
|
||||
|
||||
IFLAGS = -I../../include
|
||||
MODFLAGS = -I../../iotk/src -I../../Modules -I../../LAXlib -I../../iotk/src \
|
||||
-I../../FFTXlib -I../../PW/src -I../../LR_Modules -I../../PHonon/PH -I../../PP/src -I.
|
||||
|
||||
#
|
||||
# The above is in alphabetical order except when order matter during compilation
|
||||
#
|
||||
|
||||
EPWOBJS = \
|
||||
io_epw.o\
|
||||
elph2.o \
|
||||
epw.o \
|
||||
a2f.o \
|
||||
allocate_epwq.o \
|
||||
printout_base.o \
|
||||
bcast_epw_input.o \
|
||||
broyden.o \
|
||||
close_epw.o \
|
||||
constants_epw.o \
|
||||
create_mesh.o \
|
||||
createkmap.o \
|
||||
dasmio.o \
|
||||
deallocate_epw.o \
|
||||
deallocate_eliashberg.o \
|
||||
distribution.o \
|
||||
dmebloch2wan.o \
|
||||
dmewan2bloch.o \
|
||||
dvanqq2.o \
|
||||
dvqpsi_us3.o \
|
||||
dvqpsi_us_only3.o \
|
||||
dynbloch2wan.o \
|
||||
dynwan2bloch.o \
|
||||
eliashberg.o \
|
||||
eliashbergcom.o \
|
||||
eliashberg_aniso_iaxis.o \
|
||||
eliashberg_iso_iaxis.o \
|
||||
eliashberg_iso_raxis.o \
|
||||
eliashberg_pp.o \
|
||||
eliashberg_readfiles.o \
|
||||
eliashberg_setup.o \
|
||||
elphel2_shuffle.o \
|
||||
elphon_shuffle.o \
|
||||
elphon_shuffle_wrap.o \
|
||||
ephbloch2wane.o \
|
||||
ephbloch2wanp.o \
|
||||
ephwan2bloch.o \
|
||||
ephwan2blochp.o \
|
||||
ephwann_shuffle.o \
|
||||
epwcom.o \
|
||||
epw_init.o \
|
||||
epw_readin.o \
|
||||
epw_setup.o \
|
||||
epw_summary.o \
|
||||
fermiwindow.o \
|
||||
gen_freqgrid.o \
|
||||
gmap_sym.o \
|
||||
hambloch2wan.o \
|
||||
hamwan2bloch.o \
|
||||
io_dyn_mat2.o \
|
||||
kernels_aniso_iaxis.o \
|
||||
kernels_iso_iaxis.o \
|
||||
kernels_raxis.o \
|
||||
kfold.o \
|
||||
kpointdivision.o \
|
||||
ktokpmq.o \
|
||||
loadkmesh.o \
|
||||
loadqmesh.o \
|
||||
loadumat.o \
|
||||
nesting_fn.o \
|
||||
openfilepw.o \
|
||||
pade.o \
|
||||
plot_band.o \
|
||||
poolgather.o \
|
||||
print_clock_epw.o \
|
||||
readdvscf.o \
|
||||
readgmap.o \
|
||||
readigk.o \
|
||||
readmat_shuffle2.o \
|
||||
readwfc.o \
|
||||
refold.o \
|
||||
reset_sym.o \
|
||||
rigid_epw.o \
|
||||
rotate_eigenm.o \
|
||||
rotate_epmat.o \
|
||||
selfen_elec.o \
|
||||
selfen_phon.o \
|
||||
set_ndnmbr.o \
|
||||
setphases.o \
|
||||
setphases_wrap.o \
|
||||
sgama2.o \
|
||||
sgam_at2.o \
|
||||
sort.o \
|
||||
spectral_func.o \
|
||||
star_q2.o \
|
||||
stop_epw.o \
|
||||
vmebloch2wan.o \
|
||||
vmewan2bloch.o \
|
||||
wannier.o \
|
||||
wannierize.o \
|
||||
pw2wan90epw.o \
|
||||
wigner_seitz2.o \
|
||||
wigner_seitz.o \
|
||||
write_ephmat.o
|
||||
|
||||
#default : epw
|
||||
|
||||
|
||||
#epw : pw ph wannier epw.o libepw.a $(EPWOBJS) $(LIBOBJS)
|
||||
# $(LD) $(LDFLAGS) -o epw.x libepw.a $(QEMODS) $(PWOBJS) $(PHOBJS) \
|
||||
# $(EPWOBJS) $(W90LIB) $(LIBOBJS) $(IBS)
|
||||
# - ( cd ../bin ; ln -fs ../src/epw.x . )
|
||||
|
||||
PHOBJS = ../../PHonon/PH/libph.a
|
||||
PWOBJS = ../../PW/src/libpw.a
|
||||
W90LIB = ../../wannier90-2.0.1/libwannier.a
|
||||
LRMODS = ../../LR_Modules/liblrmod.a
|
||||
PWOBJS = ../../PW/src/libpw.a
|
||||
QEMODS = ../../Modules/libqemod.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a
|
||||
LIBOBJS = ../../clib/clib.a ../../iotk/src/libiotk.a
|
||||
|
||||
TLDEPS= bindir mods libs pw-lib pw ph
|
||||
|
||||
|
||||
all : libepw.a epw.x
|
||||
|
||||
libepw.a : $(EPWOBJS)
|
||||
$(AR) $(ARFLAGS) $@ $?
|
||||
$(RANLIB) $@
|
||||
|
||||
###### epw.x : ph pw wannier wcorr pp atom upf epw.o libepw.a
|
||||
## $(PHOBJS) $(LRMODS) $(PWOBJS) $(W90LIB) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) epw.o libepw.a
|
||||
## $(PHOBJS) $(LRMODS) $(PWOBJS) $(W90LIB) $(QEMODS) $(LIBOBJS) $(LIBS) -o epw.x
|
||||
## - ( cd ../bin ; ln -fs ../src/epw.x . )
|
||||
|
||||
epw.x : ph pw wannier wcorr pp atom upf epw.o libepw.a $(PHOBJS) $(LRMODS) $(PWOBJS) $(W90LIB) $(QEMODS) $(LIBOBJS)
|
||||
$(LD) $(LDFLAGS) -o $@ \
|
||||
epw.o libepw.a $(PHOBJS) $(LRMODS) $(W90LIB) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
|
||||
- ( cd ../bin ; ln -fs ../src/epw.x . )
|
||||
|
||||
|
||||
# SP: Here to correct bugs in wannier 2.0.1
|
||||
|
||||
wcorr :
|
||||
sed -i "s/allocate(fermi_energy_list(nfermi),stat=ierr)/if (.not. allocated(fermi_energy_list) ) allocate(fermi_energy_list(nfermi))/g" ../../wannier90-2.0.1/src/parameters.F90 ; sed -i "s/allocate(kubo_freq_list(kubo_nfreq),stat=ierr)/if (.not. allocated(kubo_freq_list) ) allocate(kubo_freq_list(kubo_nfreq)) /g" ../../wannier90-2.0.1/src/parameters.F90 ; cp wannier_lib.F90 ../../wannier90-2.0.1/src/
|
||||
|
||||
pw :
|
||||
cd ../../ ; make pw
|
||||
|
||||
ph :
|
||||
cd ../../ ; make ph
|
||||
|
||||
wannier :
|
||||
cd ../../ ; make w90
|
||||
|
||||
pp :
|
||||
cd ../../ ; make pp
|
||||
|
||||
atom :
|
||||
cd ../../atomic ; make
|
||||
|
||||
upf :
|
||||
cd ../../ ; make upf
|
||||
|
||||
clean :
|
||||
- /bin/rm -f *.o *~ *.d *.mod *.i libepw.a liblr.a
|
||||
|
||||
include make.depend
|
||||
|
|
@ -0,0 +1,236 @@
|
|||
!
|
||||
! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino
|
||||
! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino
|
||||
!
|
||||
! This file is distributed under the terms of the GNU General Public
|
||||
! License. See the file `LICENSE' in the root directory of the
|
||||
! present distribution, or http://www.gnu.org/copyleft.gpl.txt .
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE eliashberg_a2f
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! Compute the Eliasberg spectral function
|
||||
! in the Migdal approximation.
|
||||
!
|
||||
! If the q-points are not on a uniform grid (i.e. a line)
|
||||
! the function will not be correct
|
||||
!
|
||||
! 02/2009 works in serial on ionode at the moment. can be parallelized
|
||||
! 03/2009 added transport spectral function -- this involves a v_k dot v_kq term
|
||||
! in the quantities coming from selfen_phon.f90. Not fully implemented
|
||||
! 10/2009 the code is transitioning to 'on-the-fly' phonon selfenergies
|
||||
! and this routine is not currently functional
|
||||
! 10/2015 RM: added calcution of Tc based on Allen-Dynes formula
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
#include "f_defs.h"
|
||||
USE kinds, ONLY : DP
|
||||
USE phcom, ONLY : nmodes
|
||||
USE epwcom, ONLY : degaussq, delta_qsmear, nqsmear, nqstep, nsmear, eps_acustic, &
|
||||
delta_smear, degaussw, fsthick
|
||||
USE elph2, ONLY : nqtotf, wf, wqf, lambda_all, lambda_v_all
|
||||
USE constants_epw, ONLY : ryd2mev, ryd2ev, kelvin2eV, two, zero
|
||||
#ifdef __PARA
|
||||
USE mp, ONLY : mp_barrier, mp_sum
|
||||
USE mp_global, ONLY : my_pool_id, npool
|
||||
USE mp_world, ONLY : mpime, world_comm
|
||||
USE io_global, ONLY : ionode_id
|
||||
#endif
|
||||
USE io_global, ONLY : stdout
|
||||
USE io_epw, ONLY : iua2ffil, iudosfil, iua2ftrfil
|
||||
USE io_files, ONLY : prefix
|
||||
implicit none
|
||||
!
|
||||
integer :: imode, iq, iw, ismear, isig, i
|
||||
real(kind=DP) :: weight
|
||||
real(kind=DP) :: lambda_tot, lambda_tr_tot
|
||||
real(kind=DP) :: iomega, sigma, a2F_tmp, a2F_tr_tmp, om_max, dw, w0, l, l_tr, tc, mu
|
||||
real(kind=DP), allocatable :: a2F(:,:), a2F_tr(:,:), l_a2F(:), l_a2F_tr(:), dosph(:,:), logavg(:)
|
||||
real(kind=DP), external :: w0gauss
|
||||
CHARACTER (len=256) :: fila2f_suffix, fila2ftr, fildos
|
||||
!
|
||||
!
|
||||
CALL start_clock('a2F')
|
||||
#ifdef __PARA
|
||||
IF (mpime .eq. ionode_id) THEN
|
||||
#endif
|
||||
!
|
||||
DO isig = 1, nsmear
|
||||
!
|
||||
IF ( isig .lt. 10 ) THEN
|
||||
WRITE(fila2f_suffix,'(a,a6,i1)') TRIM(prefix),'.a2f.0', isig
|
||||
ELSE
|
||||
WRITE(fila2f_suffix,'(a,a5,i2)') TRIM(prefix),'.a2f.', isig
|
||||
ENDIF
|
||||
OPEN (unit = iua2ffil, file = fila2f_suffix, form = 'formatted')
|
||||
!
|
||||
IF ( isig .lt. 10 ) THEN
|
||||
WRITE(fila2ftr,'(a,a9,i1)') TRIM(prefix),'.a2f_tr.0', isig
|
||||
ELSE
|
||||
WRITE(fila2ftr,'(a,a8,i2)') TRIM(prefix),'.a2f_tr.', isig
|
||||
ENDIF
|
||||
OPEN (unit = iua2ftrfil, file = fila2ftr, form = 'formatted')
|
||||
!
|
||||
IF ( isig .lt. 10 ) THEN
|
||||
WRITE(fildos,'(a,a8,i1)') TRIM(prefix),'.phdos.0', isig
|
||||
ELSE
|
||||
WRITE(fildos,'(a,a7,i2)') TRIM(prefix),'.phdos.', isig
|
||||
ENDIF
|
||||
OPEN (unit = iudosfil, file = fildos, form = 'formatted')
|
||||
!
|
||||
WRITE(stdout,'(/5x,a)') REPEAT('=',67)
|
||||
WRITE(stdout,'(5x,"Eliashberg Spectral Function in the Migdal Approximation")')
|
||||
WRITE(stdout,'(5x,a/)') REPEAT('=',67)
|
||||
!
|
||||
IF ( .not. ALLOCATED(a2F) ) ALLOCATE( a2F(nqstep, nqsmear) )
|
||||
IF ( .not. ALLOCATED(a2F_tr) ) ALLOCATE( a2F_tr(nqstep, nqsmear) )
|
||||
IF ( .not. ALLOCATED(dosph) ) ALLOCATE( dosph(nqstep, nqsmear) )
|
||||
IF ( .not. ALLOCATED(l_a2F) ) ALLOCATE( l_a2F(nqsmear) )
|
||||
IF ( .not. ALLOCATED(l_a2F_tr) ) ALLOCATE( l_a2F_tr(nqsmear) )
|
||||
IF ( .not. ALLOCATED(logavg) ) ALLOCATE( logavg(nqsmear) )
|
||||
!
|
||||
!om_max = ( MAXVAL( wf(:,:) ) - MINVAL( wf(:,:) ) ) + 5.d0/ryd2mev
|
||||
!om_max = MAXVAL( wf(:,:) ) + 1.d0 / ryd2mev
|
||||
!dw = om_max / dble(nqstep-1)
|
||||
om_max = 1.1d0 * MAXVAL( wf(:,:) ) ! increase by 10%
|
||||
dw = om_max / dble(nqstep)
|
||||
!
|
||||
lambda_tot = zero
|
||||
l_a2F(:) = zero
|
||||
a2F(:,:) = zero
|
||||
lambda_tr_tot = zero
|
||||
l_a2F_tr(:) = zero
|
||||
a2F_tr(:,:) = zero
|
||||
dosph(:,:) = zero
|
||||
logavg(:) = zero
|
||||
!
|
||||
DO ismear = 1, nqsmear
|
||||
!
|
||||
sigma = degaussq + (ismear-1) * delta_qsmear
|
||||
!
|
||||
DO iw = 1, nqstep ! loop over points on the a2F(w) graph
|
||||
!
|
||||
!iomega = dble(iw-1) * dw ! step through the frequncies we wish to plot
|
||||
iomega = dble(iw) * dw ! step through the frequncies we wish to plot
|
||||
!
|
||||
DO iq = 1, nqtotf ! loop over q-points
|
||||
!
|
||||
DO imode = 1, nmodes ! loop over modes
|
||||
!
|
||||
w0 = wf(imode,iq)
|
||||
!
|
||||
IF ( w0 .gt. eps_acustic ) THEN
|
||||
!
|
||||
l = lambda_all(imode,iq,isig)
|
||||
IF (lambda_all(imode,iq,isig) .lt. 0.d0) l = 0.d0 ! sanity check
|
||||
!
|
||||
a2F_tmp = wqf(iq) * w0 * l / two
|
||||
!
|
||||
weight = w0gauss( (iomega - w0)/sigma, 0 ) / sigma
|
||||
a2F(iw,ismear) = a2F(iw,ismear) + a2F_tmp * weight
|
||||
dosph(iw,ismear) = dosph(iw,ismear) + wqf(iq) * weight
|
||||
!
|
||||
l_tr = lambda_v_all(imode,iq,isig)
|
||||
IF (lambda_v_all(imode,iq,isig) .lt. 0.d0) l_tr = 0.d0 !sanity check
|
||||
!
|
||||
a2F_tr_tmp = wqf(iq) * w0 * l_tr / two
|
||||
!
|
||||
a2F_tr(iw,ismear) = a2F_tr(iw,ismear) + a2F_tr_tmp * weight
|
||||
!
|
||||
ENDIF
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
! output a2F
|
||||
!
|
||||
IF (ismear .eq. nqsmear) WRITE (iua2ffil, '(f12.7, 15f12.7)') iomega*ryd2mev, a2F(iw,:)
|
||||
IF (ismear .eq. nqsmear) WRITE (iua2ftrfil, '(f12.7, 15f12.7)') iomega*ryd2mev, a2F_tr(iw,:)
|
||||
IF (ismear .eq. nqsmear) WRITE (iudosfil, '(f12.7, 15f12.7)') iomega*ryd2mev, dosph(iw,:)/ryd2mev
|
||||
!
|
||||
! do the integral 2 int (a2F(w)/w dw)
|
||||
!
|
||||
!IF (iomega .gt. eps_acustic) &
|
||||
l_a2F(ismear) = l_a2F(ismear) + two * a2F(iw,ismear) / iomega * dw
|
||||
l_a2F_tr(ismear) = l_a2F_tr(ismear) + two * a2F_tr(iw,ismear) / iomega * dw
|
||||
logavg(ismear) = logavg(ismear) + two * a2F(iw,ismear) * log(iomega) / iomega * dw
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
logavg(ismear) = exp( logavg(ismear) / l_a2F(ismear) )
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
DO iq = 1, nqtotf ! loop over q-points
|
||||
DO imode = 1, nmodes ! loop over modes
|
||||
IF (lambda_all(imode,iq,isig) .gt. 0.d0 .and. wf(imode,iq) .gt. eps_acustic ) &
|
||||
lambda_tot = lambda_tot + wqf(iq) * lambda_all(imode,iq,isig)
|
||||
IF (lambda_v_all(imode,iq,isig) .gt. 0.d0 .and. wf(imode,iq) .gt. eps_acustic ) &
|
||||
lambda_tr_tot = lambda_tr_tot + wqf(iq) * lambda_v_all(imode,iq,isig)
|
||||
ENDDO
|
||||
ENDDO
|
||||
WRITE (6,'(5x,a,f12.7)') "lambda : ", lambda_tot
|
||||
WRITE (6,'(5x,a,f12.7)') "lambda_tr : ", lambda_tr_tot
|
||||
WRITE(6,*)
|
||||
!
|
||||
!
|
||||
! Allen-Dynes estimate of Tc for ismear = 1
|
||||
!
|
||||
WRITE(6,'(5x,a,f12.7,a)') "Estimated Allen-Dynes Tc"
|
||||
WRITE(6,*)
|
||||
WRITE(6,'(5x,a,f12.7,a,f12.7)') "logavg = ", logavg(1), " l_a2F = ", l_a2F(1)
|
||||
DO i = 1, 6
|
||||
!
|
||||
mu = 0.1d0 + 0.02d0 * dble(i-1)
|
||||
tc = logavg(1) / 1.2d0 * exp( - 1.04d0 * ( 1.d0 + l_a2F(1) ) &
|
||||
/ ( l_a2F(1) - mu * ( 1.d0 + 0.62d0 * l_a2F(1) ) ))
|
||||
! tc in K
|
||||
!
|
||||
tc = tc * ryd2ev / kelvin2eV
|
||||
WRITE(6,'(5x,a,f6.2,a,f22.12,a)') "mu = ", mu, " Tc = ", tc, " K"
|
||||
!
|
||||
ENDDO
|
||||
!
|
||||
WRITE(iua2ffil,*) "Integrated el-ph coupling"
|
||||
WRITE(iua2ffil,'(" # ", 15f12.7)') l_a2F(:)
|
||||
WRITE(iua2ffil,*) "Phonon smearing (meV)"
|
||||
WRITE(iua2ffil,'(" # ", 15f12.7)') ( (degaussq+(ismear-1)*delta_qsmear)*ryd2mev,ismear=1,nqsmear )
|
||||
WRITE(iua2ffil,'(" Electron smearing (eV)", f12.7)') ((isig-1)*delta_smear+degaussw)*ryd2ev
|
||||
WRITE(iua2ffil,'(" Fermi window (eV)", f12.7)') fsthick*ryd2ev
|
||||
WRITE(iua2ffil,'(" Summed el-ph coupling ", f12.7)') lambda_tot
|
||||
CLOSE(iua2ffil)
|
||||
!
|
||||
WRITE(iua2ftrfil,*) "Integrated el-ph coupling"
|
||||
WRITE(iua2ftrfil,'(" # ", 15f12.7)') l_a2F_tr(:)
|
||||
WRITE(iua2ftrfil,*) "Phonon smearing (meV)"
|
||||
WRITE(iua2ftrfil,'(" # ", 15f12.7)') ( (degaussq+(ismear-1)*delta_qsmear)*ryd2mev,ismear=1,nqsmear )
|
||||
WRITE(iua2ftrfil,'(" Electron smearing (eV)", f12.7)') ((isig-1)*delta_smear+degaussw)*ryd2ev
|
||||
WRITE(iua2ftrfil,'(" Fermi window (eV)", f12.7)') fsthick*ryd2ev
|
||||
WRITE(iua2ftrfil,'(" Summed el-ph coupling ", f12.7)') lambda_tot
|
||||
CLOSE(iua2ftrfil)
|
||||
!
|
||||
CLOSE(iudosfil)
|
||||
!
|
||||
IF ( ALLOCATED(l_a2F) ) DEALLOCATE(l_a2F)
|
||||
IF ( ALLOCATED(l_a2F_tr) ) DEALLOCATE(l_a2F_tr)
|
||||
IF ( ALLOCATED(a2F) ) DEALLOCATE(a2F)
|
||||
IF ( ALLOCATED(a2F_tr) ) DEALLOCATE(a2F_tr)
|
||||
IF ( ALLOCATED(dosph) ) DEALLOCATE(dosph)
|
||||
IF ( ALLOCATED(logavg) ) DEALLOCATE(logavg)
|
||||
!
|
||||
ENDDO ! isig
|
||||
!
|
||||
#ifdef __PARA
|
||||
ENDIF
|
||||
CALL mp_barrier(world_comm)
|
||||
#endif
|
||||
!
|
||||
CALL stop_clock('a2F')
|
||||
CALL print_clock('a2F')
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE eliashberg_a2f
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -0,0 +1,129 @@
|
|||
!
|
||||
! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino
|
||||
! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino
|
||||
!
|
||||
! This file is distributed under the terms of the GNU General Public
|
||||
! License. See the file `LICENSE' in the root directory of the
|
||||
! present distribution, or http://www.gnu.org/copyleft.gpl.txt .
|
||||
!
|
||||
! Code adapted from PH/allocate_phq - Quantum-ESPRESSO group
|
||||
! 09/2009 There is a lot of excess in this file.
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine allocate_epwq
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! dynamical allocation of arrays: quantities needed for the linear
|
||||
! response problem
|
||||
!
|
||||
! RM - Nov/Dec 2014
|
||||
! Imported the noncolinear case implemented by xlzhang
|
||||
!
|
||||
#include "f_defs.h"
|
||||
!
|
||||
USE ions_base, ONLY : nat, ntyp => nsp
|
||||
USE pwcom, ONLY : igk, npwx, nbnd, ngm, nspin, nks
|
||||
USE noncollin_module, ONLY : noncolin, npol
|
||||
USE wavefunctions_module, ONLY: evc
|
||||
USE spin_orb, ONLY : lspinorb
|
||||
USE control_lr, ONLY : lgamma
|
||||
USE phcom, ONLY : evq, dvpsi, dpsi, vlocq,&
|
||||
dmuxc, w2, dyn00, t, tmq,&
|
||||
npertx
|
||||
USE phus, ONLY : int1, int1_nc, int2, int2_so, &
|
||||
int4, int4_nc, int5, int5_so, becsum_nc, &
|
||||
alphasum, alphasum_nc, alphap
|
||||
USE lr_symm_base, ONLY : rtau
|
||||
USE qpoint, ONLY : igkq, eigqts
|
||||
USE lrus, ONLY : becp1, int3, int3_nc, dpqq, dpqq_so
|
||||
USE elph2, ONLY : elph, el_ph_mat
|
||||
USE becmod, ONLY : becp, allocate_bec_type
|
||||
USE uspp_param, ONLY : nhm
|
||||
USE uspp, ONLY : okvan, nkb
|
||||
! SP creation of ffts
|
||||
USE units_ph, ONLY : this_dvkb3_is_on_file, this_pcxpsi_is_on_file
|
||||
USE modes, ONLY : u, npert, name_rap_mode, num_rap_mode
|
||||
USE fft_base, ONLY : dffts
|
||||
USE klist, ONLY : nks
|
||||
|
||||
implicit none
|
||||
! SP: Had to add these allocations becaue they are now private in QE 5.0.
|
||||
! See private 'becp_nc' variable from espresso/Modules/becmod.f90.
|
||||
INTEGER :: ik, ipol
|
||||
! COMPLEX(DP), ALLOCATABLE :: &
|
||||
! becp_nc(:,:,:) ! <beta|psi> for real (at Gamma) wavefunctions for spinors
|
||||
|
||||
!
|
||||
! allocate space for the quantities needed in EPW
|
||||
!
|
||||
IF (lgamma) THEN
|
||||
!
|
||||
! q=0 : evq and igkq are pointers to evc and igk
|
||||
!
|
||||
evq => evc
|
||||
igkq => igk
|
||||
ELSE
|
||||
!
|
||||
! q!=0 : evq, igkq are ALLOCATEd and calculated at point k+q
|
||||
!
|
||||
ALLOCATE (evq ( npwx*npol, nbnd))
|
||||
ALLOCATE (igkq ( npwx ))
|
||||
ENDIF
|
||||
!
|
||||
ALLOCATE (dvpsi ( npwx*npol, nbnd))
|
||||
ALLOCATE ( dpsi ( npwx*npol, nbnd))
|
||||
!
|
||||
ALLOCATE (vlocq ( ngm, ntyp))
|
||||
! SP: nrxx is not used in QE 5 ==> tg_nnr is the maximum among nnr
|
||||
! This SHOULD have the same dim as nrxx had.
|
||||
! ALLOCATE (dmuxc ( nrxx, nspin, nspin))
|
||||
ALLOCATE (dmuxc ( dffts%tg_nnr, nspin, nspin))
|
||||
!
|
||||
ALLOCATE (eigqts ( nat))
|
||||
ALLOCATE (rtau ( 3, 48, nat))
|
||||
ALLOCATE (u ( 3 * nat, 3 * nat))
|
||||
ALLOCATE (w2 ( 3 * nat))
|
||||
ALLOCATE (dyn00 ( 3 * nat, 3 * nat))
|
||||
ALLOCATE (t (npertx, npertx, 48,3 * nat))
|
||||
ALLOCATE (tmq (npertx, npertx, 3 * nat))
|
||||
allocate (name_rap_mode( 3 * nat))
|
||||
allocate (num_rap_mode( 3 * nat ))
|
||||
ALLOCATE (npert ( 3 * nat))
|
||||
IF (okvan) THEN
|
||||
ALLOCATE (int1 ( nhm, nhm, 3, nat, nspin))
|
||||
ALLOCATE (int2 ( nhm, nhm, 3, nat, nat))
|
||||
ALLOCATE (int3 ( nhm, nhm, npertx, nat, nspin))
|
||||
ALLOCATE (int4 ( nhm * (nhm + 1)/2, 3, 3, nat, nspin))
|
||||
ALLOCATE (int5 ( nhm * (nhm + 1)/2, 3, 3, nat , nat))
|
||||
ALLOCATE (dpqq( nhm, nhm, 3, ntyp))
|
||||
IF (noncolin) THEN
|
||||
ALLOCATE(int1_nc( nhm, nhm, 3, nat, nspin))
|
||||
ALLOCATE(int3_nc( nhm, nhm, npertx, nat, nspin))
|
||||
ALLOCATE(int4_nc( nhm, nhm, 3, 3, nat, nspin))
|
||||
ALLOCATE(becsum_nc( nhm*(nhm+1)/2, nat, npol, npol))
|
||||
ALLOCATE(alphasum_nc( nhm*(nhm+1)/2, 3, nat, npol, npol))
|
||||
IF (lspinorb) THEN
|
||||
ALLOCATE(int2_so( nhm, nhm, 3, nat, nat, nspin))
|
||||
ALLOCATE(int5_so( nhm, nhm, 3, 3, nat, nat, nspin))
|
||||
ALLOCATE(dpqq_so( nhm, nhm, nspin, 3, ntyp))
|
||||
END IF
|
||||
END IF
|
||||
ALLOCATE (alphasum ( nhm * (nhm + 1)/2, 3, nat , nspin))
|
||||
ALLOCATE (this_dvkb3_is_on_file(nks))
|
||||
this_dvkb3_is_on_file(:)=.false.
|
||||
ENDIF
|
||||
ALLOCATE (this_pcxpsi_is_on_file(nks,3))
|
||||
this_pcxpsi_is_on_file(:,:)=.false.
|
||||
! SP : from new PHonon/PH/allocate_phq.f90
|
||||
ALLOCATE (becp1(nks))
|
||||
ALLOCATE (alphap(3,nks))
|
||||
DO ik=1,nks
|
||||
call allocate_bec_type ( nkb, nbnd, becp1(ik) )
|
||||
DO ipol=1,3
|
||||
call allocate_bec_type ( nkb, nbnd, alphap(ipol,ik) )
|
||||
ENDDO
|
||||
END DO
|
||||
CALL allocate_bec_type ( nkb, nbnd, becp )
|
||||
|
||||
IF (elph) ALLOCATE (el_ph_mat( nbnd, nbnd, nks, 3*nat))
|
||||
END SUBROUTINE allocate_epwq
|
||||
|
|
@ -0,0 +1,232 @@
|
|||
!
|
||||
! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino
|
||||
! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino
|
||||
!
|
||||
! This file is distributed under the terms of the GNU General Public
|
||||
! License. See the file `LICENSE' in the ionode_id, world_comm directory of the
|
||||
! present distribution, or http://www.gnu.org/copyleft.gpl.txt .
|
||||
!
|
||||
! Code adapted from PH/bcast_ph_input - Quantum-ESPRESSO group
|
||||
! 09/2009 Very little of this subroutine in necessary. Many
|
||||
! excess variables
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE bcast_ph_input
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
! In this routine the first processor sends the input to all
|
||||
! the other processors
|
||||
!
|
||||
!
|
||||
#ifdef __PARA
|
||||
#include "f_defs.h"
|
||||
|
||||
USE phcom, ONLY : zue, trans, tr2_ph, recover, nmix_ph, niter_ph, &
|
||||
lnscf, ldisp, fildvscf, fildrho, epsil, alpha_mix
|
||||
USE epwcom, ONLY : epexst, epbwrite, ep_coupling, eminabs, emaxabs, &
|
||||
elinterp, eliashberg, elecselfen, eig_read, &
|
||||
efermi_read, dvscf_dir, deltaeabs, delta_smear, &
|
||||
delta_qsmear, degaussw, degaussq, conv_thr_raxis, &
|
||||
conv_thr_racon, conv_thr_iaxis, broyden_ndim, &
|
||||
broyden_beta, band_plot, acon_read, a2f, lacon, &
|
||||
kmaps, kerwrite, kerread, indabs, imag_read, &
|
||||
gap_edge, fsthick, filukq, filukk, filqf, filkf, &
|
||||
filelph, fileig, fildvscf0, fila2f, fermi_energy, &
|
||||
etf_mem, epwwrite, epwread, eptemp, &
|
||||
eps_acustic, ephwrite, epbread, nsiter, nqstep, &
|
||||
nqsmear, nqf3, nqf2, nqf1, nkf3, nkf2, nkf1, &
|
||||
ngaussw, nest_fn, neptemp, nbndsub, nbndskip, &
|
||||
muc, mp_mesh_q, mp_mesh_k, max_memlt, lunif, &
|
||||
lreal, lpolar, lpade, liso, limag, laniso, &
|
||||
specfun, selfen_type, &
|
||||
rand_q, rand_nq, rand_nk, rand_k, pwc, phonselfen, &
|
||||
phinterp, parallel_q, parallel_k, pade_read, &
|
||||
nw_specfun, nw, nswi, nswfc, nswc, nstemp, nsmear, &
|
||||
wsfc, wscut, write_wfn, wmin_specfun, wmin, &
|
||||
wmax_specfun, wmax, wepexst, wannierize, &
|
||||
vme, twophoton, tshuffle2, tshuffle, tphases, &
|
||||
tempsmin, tempsmax, temps, delta_approx
|
||||
USE elph2, ONLY : elph
|
||||
USE mp, ONLY : mp_bcast
|
||||
USE mp_world, ONLY : world_comm
|
||||
USE io_files, ONLY : prefix, tmp_dir
|
||||
USE qpoint, ONLY : xq
|
||||
USE control_lr, ONLY : lgamma
|
||||
USE io_global, ONLY : ionode_id
|
||||
USE control_flags, ONLY : iverbosity
|
||||
USE ions_base, ONLY : amass
|
||||
USE printout_base, ONLY : title ! title of the run
|
||||
|
||||
|
||||
implicit none
|
||||
!
|
||||
! logicals
|
||||
!
|
||||
CALL mp_bcast (lgamma, ionode_id, world_comm)
|
||||
CALL mp_bcast (epsil, ionode_id, world_comm)
|
||||
CALL mp_bcast (trans, ionode_id, world_comm)
|
||||
CALL mp_bcast (zue, ionode_id, world_comm)
|
||||
CALL mp_bcast (elph, ionode_id, world_comm)
|
||||
CALL mp_bcast (lnscf, ionode_id, world_comm)
|
||||
CALL mp_bcast (ldisp, ionode_id, world_comm)
|
||||
CALL mp_bcast (tshuffle, ionode_id, world_comm) !
|
||||
CALL mp_bcast (tshuffle2, ionode_id, world_comm) !
|
||||
CALL mp_bcast (elecselfen, ionode_id, world_comm)!
|
||||
CALL mp_bcast (phonselfen, ionode_id, world_comm)!
|
||||
CALL mp_bcast (ephwrite, ionode_id, world_comm)! RM
|
||||
CALL mp_bcast (band_plot, ionode_id, world_comm)! RM
|
||||
CALL mp_bcast (vme, ionode_id, world_comm)!
|
||||
CALL mp_bcast (recover, ionode_id, world_comm)!
|
||||
CALL mp_bcast (epbread, ionode_id, world_comm) !
|
||||
CALL mp_bcast (epbwrite, ionode_id, world_comm) !
|
||||
CALL mp_bcast (phinterp, ionode_id, world_comm) !
|
||||
CALL mp_bcast (elinterp, ionode_id, world_comm) !
|
||||
CALL mp_bcast (tphases, ionode_id, world_comm) !
|
||||
CALL mp_bcast (fsthick, ionode_id, world_comm) !
|
||||
CALL mp_bcast (eptemp, ionode_id, world_comm) !
|
||||
CALL mp_bcast (wmin, ionode_id, world_comm) !
|
||||
CALL mp_bcast (wmax, ionode_id, world_comm) !
|
||||
CALL mp_bcast (epwread, ionode_id, world_comm) !
|
||||
CALL mp_bcast (epwwrite, ionode_id, world_comm) !
|
||||
CALL mp_bcast (specfun, ionode_id, world_comm) !
|
||||
CALL mp_bcast (wannierize, ionode_id, world_comm)! JN
|
||||
CALL mp_bcast (write_wfn, ionode_id, world_comm) !
|
||||
CALL mp_bcast (kmaps, ionode_id, world_comm) !
|
||||
CALL mp_bcast (nest_fn, ionode_id, world_comm) !
|
||||
CALL mp_bcast (indabs, ionode_id, world_comm) !
|
||||
CALL mp_bcast (twophoton, ionode_id, world_comm) !
|
||||
CALL mp_bcast (eig_read, ionode_id, world_comm) !
|
||||
CALL mp_bcast (parallel_k, ionode_id, world_comm)
|
||||
CALL mp_bcast (parallel_q, ionode_id, world_comm)
|
||||
CALL mp_bcast (a2f, ionode_id, world_comm)
|
||||
CALL mp_bcast (etf_mem, ionode_id, world_comm)
|
||||
CALL mp_bcast (rand_q, ionode_id, world_comm)
|
||||
CALL mp_bcast (rand_k, ionode_id, world_comm)
|
||||
CALL mp_bcast (mp_mesh_q, ionode_id, world_comm)
|
||||
CALL mp_bcast (mp_mesh_k, ionode_id, world_comm)
|
||||
CALL mp_bcast (wepexst, ionode_id, world_comm)
|
||||
CALL mp_bcast (epexst, ionode_id, world_comm)
|
||||
CALL mp_bcast (lreal, ionode_id, world_comm) ! RM
|
||||
CALL mp_bcast (limag, ionode_id, world_comm) !
|
||||
CALL mp_bcast (lpade, ionode_id, world_comm) !
|
||||
CALL mp_bcast (lacon, ionode_id, world_comm) !
|
||||
CALL mp_bcast (liso, ionode_id, world_comm) !
|
||||
CALL mp_bcast (laniso, ionode_id, world_comm) !
|
||||
CALL mp_bcast (lpolar, ionode_id, world_comm) !
|
||||
CALL mp_bcast (lunif, ionode_id, world_comm) !
|
||||
CALL mp_bcast (kerwrite, ionode_id, world_comm) !
|
||||
CALL mp_bcast (kerread, ionode_id, world_comm) !
|
||||
CALL mp_bcast (imag_read, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (acon_read, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (pade_read, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (eliashberg, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (ep_coupling, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (efermi_read, ionode_id, world_comm)
|
||||
CALL mp_bcast (wmin_specfun, ionode_id, world_comm) !
|
||||
CALL mp_bcast (wmax_specfun, ionode_id, world_comm) !
|
||||
CALL mp_bcast (delta_approx, ionode_id, world_comm) !
|
||||
!
|
||||
! integers
|
||||
!
|
||||
CALL mp_bcast (niter_ph, ionode_id, world_comm)
|
||||
CALL mp_bcast (nmix_ph, ionode_id, world_comm)
|
||||
CALL mp_bcast (iverbosity, ionode_id, world_comm)
|
||||
CALL mp_bcast (ngaussw, ionode_id, world_comm) ! FG
|
||||
CALL mp_bcast (nw, ionode_id, world_comm) !
|
||||
CALL mp_bcast (selfen_type, ionode_id, world_comm) !
|
||||
CALL mp_bcast (nbndsub, ionode_id, world_comm) !
|
||||
CALL mp_bcast (nbndskip, ionode_id, world_comm) !
|
||||
CALL mp_bcast (nsmear, ionode_id, world_comm) !
|
||||
CALL mp_bcast (rand_nq, ionode_id, world_comm) !
|
||||
CALL mp_bcast (rand_nk, ionode_id, world_comm) !
|
||||
CALL mp_bcast (nkf1, ionode_id, world_comm)
|
||||
CALL mp_bcast (nkf2, ionode_id, world_comm)
|
||||
CALL mp_bcast (nkf3, ionode_id, world_comm)
|
||||
CALL mp_bcast (nqf1, ionode_id, world_comm)
|
||||
CALL mp_bcast (nqf2, ionode_id, world_comm)
|
||||
CALL mp_bcast (nqf3, ionode_id, world_comm)
|
||||
CALL mp_bcast (nqsmear, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (nqstep, ionode_id, world_comm) !
|
||||
CALL mp_bcast (neptemp, ionode_id, world_comm) !
|
||||
CALL mp_bcast (nswfc, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (nswc, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (nswi, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (broyden_ndim, ionode_id, world_comm)!
|
||||
CALL mp_bcast (nstemp, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (nsiter, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (nw_specfun, ionode_id, world_comm) !
|
||||
!
|
||||
! real*8
|
||||
!
|
||||
CALL mp_bcast (tr2_ph, ionode_id, world_comm)
|
||||
CALL mp_bcast (amass, ionode_id, world_comm)
|
||||
CALL mp_bcast (alpha_mix, ionode_id, world_comm)
|
||||
CALL mp_bcast (xq, ionode_id, world_comm)
|
||||
CALL mp_bcast (degaussw, ionode_id, world_comm) ! FG
|
||||
CALL mp_bcast (delta_smear, ionode_id, world_comm) !
|
||||
CALL mp_bcast (eminabs, ionode_id, world_comm) !
|
||||
CALL mp_bcast (emaxabs, ionode_id, world_comm) !
|
||||
CALL mp_bcast (deltaeabs, ionode_id, world_comm) !
|
||||
CALL mp_bcast (eps_acustic, ionode_id, world_comm) ! RM
|
||||
CALL mp_bcast (degaussq, ionode_id, world_comm) !
|
||||
CALL mp_bcast (delta_qsmear, ionode_id, world_comm) !
|
||||
CALL mp_bcast (pwc, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (wsfc, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (wscut, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (broyden_beta, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (tempsmin, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (tempsmax, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (temps, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (conv_thr_raxis, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (conv_thr_iaxis, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (conv_thr_racon, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (gap_edge, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (muc, ionode_id, world_comm ) !
|
||||
CALL mp_bcast (max_memlt, ionode_id, world_comm) !
|
||||
CALL mp_bcast (fermi_energy, ionode_id, world_comm) !
|
||||
!
|
||||
! characters
|
||||
!
|
||||
CALL mp_bcast (title, ionode_id, world_comm)
|
||||
CALL mp_bcast (filelph, ionode_id, world_comm)
|
||||
CALL mp_bcast (fildvscf, ionode_id, world_comm)
|
||||
CALL mp_bcast (fildrho, ionode_id, world_comm)
|
||||
CALL mp_bcast (tmp_dir, ionode_id, world_comm)
|
||||
CALL mp_bcast (prefix, ionode_id, world_comm)
|
||||
!
|
||||
CALL mp_bcast (filkf, ionode_id, world_comm) ! FG
|
||||
CALL mp_bcast (filqf, ionode_id, world_comm) ! FG
|
||||
CALL mp_bcast (filukk, ionode_id, world_comm) ! FG
|
||||
CALL mp_bcast (filukq, ionode_id, world_comm) ! FG
|
||||
CALL mp_bcast (fileig, ionode_id, world_comm) ! FG
|
||||
CALL mp_bcast (fildvscf0, ionode_id, world_comm) !
|
||||
CALL mp_bcast (dvscf_dir, ionode_id, world_comm)
|
||||
CALL mp_bcast (fila2f, ionode_id, world_comm) ! RM
|
||||
#endif
|
||||
!
|
||||
END SUBROUTINE bcast_ph_input
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
SUBROUTINE bcast_ph_input1
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
#ifdef __PARA
|
||||
#include "f_defs.h"
|
||||
|
||||
USE pwcom
|
||||
USE phcom
|
||||
USE mp, ONLY: mp_bcast
|
||||
USE mp_world, ONLY : world_comm
|
||||
USE io_global, ONLY : ionode_id
|
||||
implicit none
|
||||
|
||||
!
|
||||
! integers
|
||||
!
|
||||
CALL mp_bcast (nat_todo, ionode_id, world_comm)
|
||||
IF (nat_todo.gt.0) THEN
|
||||
CALL mp_bcast (atomo, ionode_id, world_comm)
|
||||
ENDIF
|
||||
#endif
|
||||
!
|
||||
END SUBROUTINE bcast_ph_input1
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue