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README_patchH A D01-Jun-20182 KiB4033

bgw2pw.f90H A D01-Jun-201830.8 KiB967772

bgw2pw.inpH A D01-Jun-2018620 1917

espresso-4.3.2-patchH A D01-Jun-20182.9 KiB8683

install.shH A D03-May-2022581 2411

make.bgwH A D01-Jun-20181.3 KiB4235

pw2bgw.f90H A D01-Jun-201883.7 KiB2,8962,241

pw2bgw.inpH A D01-Jun-20182.9 KiB6967

README_patch

1
2This directory contains a patch for espresso-4.3.2 that fixes bugs
3listed below. Assuming BerkeleyGW is installed in $BGWPATH/BerkeleyGW,
4to apply the patch execute the following command
5in the directory containing the espresso-4.3.2 directory:
6
7% patch -p0 -i $BGWPATH/BerkeleyGW/MeanField/ESPRESSO/version-4.3.2/espresso-4.3.2-patch
8
9espresso-4.3.2 buglist:
10
11(1) <<< THIS IS FIXED IN QUANTUM ESPRESSO 5.0 >>>
12If you run espresso nscf calculation with startingwfc set to file
13you may get error message saying "cannot read wfc : file not found".
14This happens because subroutine verify_tmpdir in PW/input.f90 renames
15data-file.xml to data-file.xml.bck and subroutines read_planewaves and
16read_wavefunctions in PW/pw_restart.f90 try to read from data-file.xml
17which doesn't exist. To get around this problem read from .xml.bck in
18read_planewaves and read_wavefunctions if opening .xml returns error.
19
20(2) <<< THIS IS FIXED IN QUANTUM ESPRESSO 5.0 >>>
21Missing "CALL stop_pp ( )" at the end of PP/plan_avg.f90 causes it
22to crash sometimes.
23
24(3) <<< THIS IS FIXED IN QUANTUM ESPRESSO 5.0 >>>
25Sometimes pw.x generates additional k-points in a "nscf" run with an explicit
26list of k-points. If this is the case for your calculation, there are several
27ways to go around this problem:
28* Apply the patch provided with BerkeleyGW. It will prevent pw.x from
29  generating additional k-points if they are provided explicitly, and
30  take care of the normalization of the weights of k-points in a "bands"
31  calculation.
32* Do not specify the atomic positions in the input file of kgrid.x (set
33  number of atoms = 0). Then pw.x will generate additional k-points which
34  are the correct ones. Also set noinv = .true. in the input file of pw.x
35  if time-reversal symmetry was not used in kgrid.x.
36* Run a pw.x "bands" calculation instead of "nscf". In this case you have
37  to explicitly specify the occupations in the input file of pw2bgw.x (note
38  that this only works for insulators) and to normalize the weights of
39  k-points to one in the input file of pw.x.
40