# 1-shot GW tutorial

### Preliminaries

Executables blm, lmfa, and lmf are required and are assumed to be in your path; similarly for the GW script lmgw1-shot; and the binaries it requires should be in subdirectory code2.

### 1-shot GW intro

This tutorial begins with an LDA calculation for Si, starting from an init file. Following this is a demonstration of a 1-shot GW calculation. Click on the ‘GW’ dropdown menu below for a brief description of the 1-shot GW scheme. A complete summary of the commands used throughout is provided in the ‘Commands’ dropdown menu. Theory for GW and QSGW, and its implementation in the Questaal suite, can be found in Phys. Rev. B76, 165106 (2007).

One-shot GW $(G^0W^0)$ calculations are perturbations to a DFT calculation (such as LDA). They are simpler than QSGW calculations, because only the diagonal part of $\Sigma^0$ is normally calculated (this is an approximation) and only one self-energy is calculated (single iteration). On the other hand, one-shot calculations are sensitive to the starting point and you also no longer have the luxury of interpolating between k points to get full bandstructures. As a result, it is only possible to calculate 1-shot corrections for k points that lie on the k-mesh used in the self-energy calculation.

The self-energy enters the Hamiltonian as a perturbation and gives us access to quasi-particle (QP) energies. The QP energies are the main output of a 1-shot GW calculation.

The DFT executable is lmf. lmfgwd is similar to lmf, but it is a driver whose purpose is to set up inputs for the GW code. $\Sigma^0$ is made by a shell script lmgw1-shot.

### Command summary

$cp lm/doc/demos/qsgw-si/init.si . #copy init file to working directory$ blm init.si --express --gmax=5 --nk=4 --nit=20 --gw  #use blm tool to create actrl and site files
$cp actrl.si ctrl.si #copy actrl to recognised ctrl prefix$ lmfa ctrl.si; cp basp0.si basp.si                    #run lmfa and copy basp file
$lmf ctrl.si > out.lmfsc #make self-consistent$ echo -1 | lmfgwd si                                  #make GWinput file
$lmgw1-shot --autoht --insul=4 -job= si-test si #1-shot GW calculation  ### LDA calculation To carry out a self-consistent LDA calculation, we use the lmf code. Try running the commands below. The steps follow those from the lmf tutorial. Please review this page for more details on the set up and running of commands. ### LDA commands $ cp lm/doc/demos/qsgw-si/init.si/init.si .            #copy init file to working directory
$blm init.si --express --gmax=5 --nk=4 --nit=20 --gw #use blm tool to create actrl and site files$ cp actrl.si ctrl.si                                  #copy actrl to recognised ctrl prefix
$lmfa ctrl.si; cp basp0.si basp.si #run lmfa and copy basp file$ lmf ctrl.si > out.lmfsc                              #make self-consistent


After running these commands, we now have a self-consistent LDA density. Check the ‘out.lmfsc’ file and you should find a converged gap of around 0.58 eV. Now that we have the input eigenfunctions and eigenvalues, the next step is to carry out a GW calculation. For this, we need an input file for the GW code.

### Making GWinput

Create a template GWinput file by running the following command:

$echo -1 | lmfgwd si #make GWinput file  Take a look at GWinput, the k mesh is specified by n1n2n3 in the following line: $ n1n2n3  4  4  4 ! for GW BZ mesh


In the QSGW tutorial we changed the mesh to 3x3x3 to speed things up. This time we will use the 4x4x4 mesh as the 3x3x3 mesh does not include the X point L points that we are interested in. The number of states (bands) to consider is specified in the following section:

*** no. states and list of band indices to make Sigma and QP energies
8
1 2 3 4 5 6 7 8


Just below the no. of states is a section that specifies the k points to consider:

*** q-points (must belong to mesh of points in BZ).
3
1     0.0000000000000000     0.0000000000000000     0.0000000000000000
2    -0.2500000000000000     0.2500000000000000     0.2500000000000000
3    -0.5000000000000000     0.5000000000000000     0.5000000000000000
4     0.0000000000000000     0.0000000000000000     0.5000000000000000
5    -0.2500000000000000     0.2500000000000000     0.7500000000000000
6    -0.5000000000000000     0.5000000000000000     1.0000000000000000
7     0.0000000000000000     0.0000000000000000     1.0000000000000000
8     0.0000000000000000     0.5000000000000000     1.0000000000000000


These are the 8 irreducible k points of the 4x4x4 mesh, including X (0,0,1) and L (-1/2,1/2,1/2). You can calculate QP corrections for all of these points but we will only calculate QP corrections at Gamma and X in this tutorial. The 3 just below the q-points line tells the GW codes how many points to calculate QP corrections for. Change this number to 2 and move line 7 (which contains the X point) to appear second as follows:

*** q-points (must belong to mesh of points in BZ).
2
1     0.0000000000000000     0.0000000000000000     0.0000000000000000
7     0.0000000000000000     0.0000000000000000     1.0000000000000000
3    -0.5000000000000000     0.5000000000000000     0.5000000000000000


### Running 1-shot GW

We can now run the one-shot GW calculation, this is done with the lmgw1-shot script:

\$ lmgw1-shot --insul=4 -job= si-test si   #1-shot GW calculation


The resulting quasi-particle (QP) energies are reported in the QPU file. The ‘--insul=4’ tells the codes where to find the valence band maximum and QP energies are given relative to it (here it is the 4th state). Your QPU file should look like this (the last two columns have been removed):

           q               state  SEx   SExcore SEc    vxc    dSE  dSEnoZ  eLDA    eQP  eQPnoZ   eHF  Z
0.00000  0.00000  0.00000  1  -17.40  -1.81   6.70 -12.47  -0.02  -0.04 -11.98 -12.02 -12.04 -19.01 0.65
0.00000  0.00000  0.00000  2  -12.92  -1.96   1.30 -13.62   0.02   0.03  -0.00  -0.00   0.00  -1.56 0.78
0.00000  0.00000  0.00000  3  -12.92  -1.96   1.30 -13.62   0.02   0.03  -0.00   0.00   0.00  -1.56 0.78
0.00000  0.00000  0.00000  4  -12.92  -1.96   1.30 -13.62   0.02   0.03   0.00   0.00   0.00  -1.56 0.78
0.00000  0.00000  0.00000  5   -5.56  -1.42  -4.01 -11.82   0.63   0.82   2.51   3.12   3.30   7.05 0.77
0.00000  0.00000  0.00000  6   -5.56  -1.42  -4.01 -11.82   0.63   0.82   2.51   3.12   3.30   7.05 0.77
0.00000  0.00000  0.00000  7   -5.56  -1.42  -4.01 -11.82   0.63   0.82   2.51   3.12   3.30   7.05 0.77
0.00000  0.00000  0.00000  8   -5.85  -3.72  -4.57 -15.20   0.80   1.06   3.23   4.02   4.27   8.58 0.76

0.00000  0.00000  1.00000  1  -15.93  -2.11   4.80 -13.20  -0.03  -0.04  -7.84  -7.89  -7.90 -12.97 0.69
0.00000  0.00000  1.00000  2  -15.93  -2.11   4.80 -13.20  -0.03  -0.04  -7.84  -7.89  -7.90 -12.97 0.69
0.00000  0.00000  1.00000  3  -13.35  -1.69   2.30 -12.59  -0.12  -0.16  -2.87  -3.01  -3.05  -5.61 0.74
0.00000  0.00000  1.00000  4  -13.35  -1.69   2.30 -12.59  -0.12  -0.16  -2.87  -3.01  -3.05  -5.61 0.74
0.00000  0.00000  1.00000  5   -5.04  -0.92  -3.63 -10.25   0.52   0.66   0.58   1.08   1.22   4.58 0.79
0.00000  0.00000  1.00000  6   -5.04  -0.92  -3.63 -10.25   0.52   0.66   0.58   1.08   1.22   4.58 0.79
0.00000  0.00000  1.00000  7   -3.67  -2.35  -6.62 -13.50   0.63   0.86  10.02  10.62  10.85  17.20 0.73
0.00000  0.00000  1.00000  8   -3.67  -2.35  -6.62 -13.50   0.63   0.86  10.02  10.62  10.85  17.20 0.73


In the GWinput file we specified that QP energies are to be calculated at two k points (Gamma and X) and for 8 states each. The first column lists the k points: block of 8 Gamma points, a space then block of 8 X points. The column labelled ‘eLDA’ contains the LDA eigenvalues. As specified with ‘--insul=4’, the valence band maximum is state 4 and all energies are given relative to it - you can see that the Gamma point state 4 energy is 0. The conduction band energy (state 5) at the X point is 0.58 eV, which is the LDA G-X bandgap.

The quasi-particle energies ‘eQP’ are listed in the next column. The quasipartcle G-X bandgap (1.08 eV) is given by state 5 in the X block of points. This is an improvement over the LDA, but it still underestimates the experimental value of 1.32 eV (at 0K). See additional exercies for more on GW trends. A full description of the QPU file can be found…