Questaal Home
Navigation

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 QPE file.
Edit This Page