diff --git a/PP/Doc/INPUT_pw2bgw.def b/PP/Doc/INPUT_pw2bgw.def index 04d8eb5d9..52cb78b03 100644 --- a/PP/Doc/INPUT_pw2bgw.def +++ b/PP/Doc/INPUT_pw2bgw.def @@ -11,25 +11,28 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg Use "K_POINTS { tpiba | automatic | crystal }" even for the Gamma-point calculation. - It is recommended to run a pw.x nscf calculation with "K_POINTS crystal" + It is recommended to run a pw.x "nscf" calculation with "K_POINTS crystal" and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW package (see BerkeleyGW documentation for details). - Sometimes pw.x adds more k-points when they are specified manually. - Always check if this is the case in the output. If this is the case - then there are several ways to go around this issue: + You can also run a pw.x "bands" calculation but in this case you have to + explicitly specify the occupations in the input file of pw2bgw.x (note that + this only works for insulators) and to normalize the weights of k-points + to one in the input file of pw.x. - (1) You can apply the patch provided with BerkeleyGW. This will prevent - pw.x from producing more k-points if they are supplied manually. - (2) Do not supply atomic positions in the input file of kgrid.x (set - number of atoms = 0). Then pw.x will generate additional k-points - which are the correct ones. Do not forget to use noinv = .true. if - time-reversal symmetry is not used in the generation of k-points. - (3) You can do "bands" calculation instead of "nscf" but in this case - you have to explicitly specify occupations in the input file of - pw2bgw.x. + Sometimes pw.x generates additional k-points in a "nscf" run with an explicit + list of k-points. If this is the case for your calculation, there are several + ways to go around this problem: - Choose the option that best fits your needs. + (1) You can apply the patch provided with BerkeleyGW. It will prevent pw.x + from generating additional k-points if they are provided explicitly, + and take care of the normalization of the weights of k-points in a "bands" + calculation. + (2) Do not specify the atomic positions in the input file of kgrid.x (set + number of atoms = 0). Then pw.x will generate additional k-points which + are the correct ones. Also set noinv = .true. in the input file of pw.x + if time-reversal symmetry was not used in kgrid.x. + (3) You can do "bands" calculation instead of "nscf" (see above). Structure of the input data: ============================ @@ -93,7 +96,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg default { .FALSE. } info { overwrite k-grid parameters in BerkeleyGW WFN file. - If pw.x input file contains the manual list of k-points, + If pw.x input file contains an explicit list of k-points, the k-grid parameters in the output of pw.x will be set to zero. Since sigma and absorption in BerkeleyGW both need to know the k-grid dimensions, we patch these parameters into BerkeleyGW WFN file