Dear developers of Espresso When we compile the pwscf using pathf95 compiler and acml lapack and blas libraries one error and one warning occurs.
The error is that the program doe not understand the some of the .dot. and .times. operators in the bfgs_module.f90 these operators are defined in the basic_algebra_routines.f90 and are used in the main routine of the bfgs_module.f90 (USE basic_algebra_routines) but they are not used in the SUBROUTINE gdiis_step() we found that it is necessary to add (USE basic_algebra_routines) command to this subroutine. The warning is related to the pw2wannier.f90 code in which the subroutine "find_mp_grid" is defined without any argument and parenthesis but it is called with two argument : CALL find_mp_grid(kpt_latt,mp_grid(3)) During compilation a warning message appears due this inconsistency. Could this problem lead to any wrong result during the use of this code (pw2wannier.f90). Javad Hashemifar ====================================== Seyed Javad Hashemifar, Ph.D. [current:] Tel:+49-203-3794743 Fax:+49-203-3794742 Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen 47048 Dusiburg, Germany [permanent:] Tel: +98-311-3912375 Fax: +98-311-3912376 Physics Department, Isfahan University of Technology 84156 Isfahan, Iran ---------------------------------------------------------------------------