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