From 77b61f679309f4da720240f37cdd4dc9a79fadea Mon Sep 17 00:00:00 2001 From: giannozz Date: Wed, 10 Aug 2011 20:32:55 +0000 Subject: [PATCH] Phonon glitches after recent changes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8071 c92efa57-630b-4861-b058-cf58834340f0 --- PH/check_initial_status.f90 | 3 --- PH/run_pwscf.f90 | 2 -- PH/set_defaults_pw.f90 | 8 ++------ 3 files changed, 2 insertions(+), 11 deletions(-) diff --git a/PH/check_initial_status.f90 b/PH/check_initial_status.f90 index ea72e3f3e..b7693b389 100644 --- a/PH/check_initial_status.f90 +++ b/PH/check_initial_status.f90 @@ -41,7 +41,6 @@ SUBROUTINE check_initial_status(auxdyn) USE save_ph, ONLY : tmp_dir_save USE ph_restart, ONLY : ph_readfile, check_status_run, init_status_run, & ph_writefile - USE start_k, ONLY : nks_start USE save_ph, ONLY : save_ph_input_variables USE io_rho_xml, ONLY : write_rho USE mp_global, ONLY : nimage, my_image_id, intra_image_comm @@ -203,8 +202,6 @@ SUBROUTINE check_initial_status(auxdyn) ! auxdyn = fildyn ! - IF (nks_start==0) CALL errore('check_initial_status','wrong starting k',1) - ! RETURN END SUBROUTINE check_initial_status diff --git a/PH/run_pwscf.f90 b/PH/run_pwscf.f90 index ed4eca887..857a090a6 100644 --- a/PH/run_pwscf.f90 +++ b/PH/run_pwscf.f90 @@ -71,8 +71,6 @@ SUBROUTINE run_pwscf(do_band) CALL punch( 'all' ) done_bands=.TRUE. ENDIF - - ! CALL seqopn( 4, 'restart', 'UNFORMATTED', exst ) CLOSE( UNIT = 4, STATUS = 'DELETE' ) diff --git a/PH/set_defaults_pw.f90 b/PH/set_defaults_pw.f90 index 2d0aeac43..c22abb6b1 100644 --- a/PH/set_defaults_pw.f90 +++ b/PH/set_defaults_pw.f90 @@ -118,13 +118,11 @@ SUBROUTINE setup_nscf ( newgrid, xq ) ! call s_axis_to_cart () IF (okpaw) CALL d_matrix(d1,d2,d3) - - ! ! ... Input k-points are assumed to be given in the IBZ of the Bravais ! ... lattice, with the full point symmetry of the lattice. ! - if( .NOT. newgrid ) then + if( nks_start > 0 .AND. .NOT. newgrid ) then ! ! In this case I keep the same points of the Charge density ! calculations @@ -136,9 +134,7 @@ SUBROUTINE setup_nscf ( newgrid, xq ) ! ! In this case I generate a new set of k-points ! - nks_start=nk1*nk2*nk3 - - CALL kpoint_grid ( nrot, time_reversal, s, t_rev, bg, nks_start, & + CALL kpoint_grid ( nrot, time_reversal, s, t_rev, bg, nk1*nk2*nk3, & k1,k2,k3, nk1,nk2,nk3, nkstot, xk, wk) endif