Annotated GW output
This page explains the output from 1-shot GW and QSGW calculations. The lmgw1-shot script is used for the 1-shot GW calculation and the lmgwsc script is used for the QSGW calculation. The output from both lmgw1-shot and lmgwsc are similar. The main difference is the construction of a full self-energy (not just the diagonal terms). This is converted into an effective exchange-correlation potential in the lqpe step.
Consider the following output from lmgw1-shot broken down into individual lines:
$ lmgw 16:22:08 : invoking /users/ms4/bin/lmfgwd --jobgw=0 --gwcode=2 --no-iactive si >llmfgw00
The above line sets up a call to the GW package to extract the k-point list.
$ lmgw 16:22:08 : invoking /users/ms4/bin/code2/qg4gw --job=1 >lqg4gw
Make k-point list
$ lmgw 16:22:08 : invoking /users/ms4/bin/lmfgwd --jobgw=1 --gwcode=2 --no-iactive si >llmfgw01
Generate input data for GW at given k-points (eigenvectors, projection of evecs…)
$ lmgw 16:22:09 : invoking /users/ms4/bin/lmf2gw_2 si >llmf2gw
Translates output of lmfgwd into intermediate form.
$ lmgw 16:22:09 : invoking /users/ms4/bin/code2/rdata4gw_v2 --job=0 >lrdata4gw
Translates intermdiate form of lmfgwd output into form used by GW. Also makes information about matrix elements.
$ lmgw 16:22:09 : invoking /users/ms4/bin/code2/heftet --job=1 >leftet
Finds Fermi level.
$ lmgw 16:22:09 : invoking /users/ms4/bin/code2/hchknw --job=0 >lchknw
Finds energy range.
$ lmgw 16:22:09 : invoking /users/ms4/bin/code2/hbasfp0 --job=3 >lbasC
Product basis for core levels.
$ lmgw 16:22:09 : invoking /users/ms4/bin/code2/hvccfp0 --job=0 >lvccC
Hartree matrix elements for core
$ lmgw 16:22:14 : invoking /users/ms4/bin/code2/hsfp0 --job=3 >lsxC
Exchange matrix elements for core
$ lmgw 16:22:15 : invoking /users/ms4/bin/code2/hbasfp0 --job=0 >lbas
Product basis for valence
$ lmgw 16:22:15 : invoking /users/ms4/bin/code2/hvccfp0 --job=0 >lvcc
Hartree matrix elements for valence
$ lmgw 16:22:20 : invoking /users/ms4/bin/code2/hsfp0 --job=11 >lsx
Exchange matrix elements for valence
$ lmgw 16:22:21 : invoking /users/ms4/bin/code2/hx0fp0 --job=11 >lx0
Dielectric function and screened Coulomb interaction
$ lmgw 16:22:30 : invoking /users/ms4/bin/code2/hsfp0 --job=12 >lsc
Self-energy
$ lmgw 16:22:38 : invoking /users/ms4/bin/code2/hqpe --job=0 >lqpe
Assemble components of potential and make the QPU file.