From e271e86bc0e95e9dbe6e30669b071146f0495177 Mon Sep 17 00:00:00 2001 From: Max Graml Date: Tue, 7 Jan 2025 11:52:14 +0100 Subject: [PATCH] adjust links for gw examples in manual --- docs/methods/properties/bandstructure_gw.md | 17 ++++++++--------- 1 file changed, 8 insertions(+), 9 deletions(-) diff --git a/docs/methods/properties/bandstructure_gw.md b/docs/methods/properties/bandstructure_gw.md index 02fb24c89d..997a1a115d 100644 --- a/docs/methods/properties/bandstructure_gw.md +++ b/docs/methods/properties/bandstructure_gw.md @@ -141,7 +141,7 @@ implementation in CP2K, we recommend starting by reproducing the HOMO and LUMO GW100 test set. The reference values are $\varepsilon_\text{HOMO}^{G_0W_0\text{@PBE}}$ = -11.97 eV and $\varepsilon_\text{LUMO}^{G_0W_0\text{@PBE}}$ = 2.37 eV; CP2K input and output files for the *G*0*W*0@PBE calculation of the H2O molecule are available -[here](https://github.com/cp2k/cp2k-examples/tree/master/bandstructure_gw/1_H2O_GW100). +here. The following settings from DFT will also have an influence on *GW* quasiparticle energies: @@ -168,18 +168,17 @@ The memory requirement increases with *N*3. For running large-scale c recommend starting with a small molecule. After successfully completing the *GW* calculation for the small molecule, you can gradually increase the molecule size. The computational resources needed for larger molecules can then be estimated using the *N*4 scaling for computation time and -*N*3 scaling for memory. The output provides a useful lower limit of the required memory -is given: (TODO: will be replaced by large-scale calculation) +*N*3 scaling for memory. The output provides a useful lower limit of the required memory: ``` - RI_INFO| Total memory for (ia|K) integrals: 1.55 MiB - RI_INFO| Total memory for G0W0-(nm|K) integrals: 8.08 MiB + RI_INFO| Total memory for (ia|K) integrals: 90555.51 MiB + RI_INFO| Total memory for G0W0-(nm|K) integrals: 4625.99 MiB ``` When facing out-of-memory, please increase the number of nodes of your calculation. Input and output of a large-scale *GW* calculation on a nanographene with 200 atoms is available -here. +here. ## 4. *GW* for small unit cells with *k*-point sampling @@ -258,10 +257,10 @@ The *GW* band structure is written to the files `bandstructure_SCF_and_G0W0` and output file. When facing an out-of-memory crash, please increase `MEMORY_PER_PROC`. An input and output for a *G*0*W*0@PBE band structure calculation of the 2d material WSe2 can be found -\[here\] +\[here\] using loose parameters (*G*0*W*0@PBE band gap: 2.30 eV, computation time: 3 hours on 3 large-memory nodes) and -\[here\] +\[here\] using tight parameters (*G*0*W*0@PBE band gap: 2.30 eV, computation time: 12 hours on 20 large-memory nodes). @@ -276,7 +275,7 @@ of thumb, for a 2d material, a 9x9 unit cell is large enough for the Γ-only alg The input file for a Γ-only *GW* calculation is identical as for *GW* for small cells with *k*-point sampling except that the `&KPOINTS` section in DFT needs to be removed. An exemplary input and output is available -\[here\]. +\[here\]. Running the input file requires access to a large computer (the calculation took 2.5 hours on 32 nodes on Noctua2 cluster in Paderborn). The computational parameters from this input file reach numerical convergence of the band gap within ~ 50 meV (TZVP basis set, 10 time and frequency