diff --git a/PW/input.f90 b/PW/input.f90 index f22942620..cabe1749f 100644 --- a/PW/input.f90 +++ b/PW/input.f90 @@ -1437,14 +1437,10 @@ SUBROUTINE iosys() ! END IF ! - ! ... Renata's dynamics uses masses in atomic units - ! - IF ( calc /= ' ' ) amass = amass ! * amconv - ! - ! ... set default value of wmass - ! IF ( wmass == 0.D0 ) THEN ! + ! ... set default value of wmass + ! #if defined __PGI DO it = 1, nat_ wmass = wmass + amass( ityp(it) ) @@ -1454,22 +1450,17 @@ SUBROUTINE iosys() #endif ! wmass = wmass * amconv - ! IF ( calc == 'nd' .OR. calc == 'nm' ) THEN - ! wmass = 0.75D0 * wmass / pi / pi / omega**( 2.D0 / 3.D0 ) - ! - END IF - ! - IF ( calc == 'cd' .OR. calc == 'cm' ) THEN - ! + ELSE IF ( calc == 'cd' .OR. calc == 'cm' ) THEN wmass = 0.75D0 * wmass / pi / pi - ! END IF ! cmass = wmass ! ELSE + ! + ! ... wmass is given in amu, Renata's dynamics uses masses in atomic units ! cmass = wmass * amconv ! diff --git a/PW/pw_restart.f90 b/PW/pw_restart.f90 index 8fe5d065d..3f62e3b3f 100644 --- a/PW/pw_restart.f90 +++ b/PW/pw_restart.f90 @@ -93,7 +93,6 @@ MODULE pw_restart USE fixed_occ, ONLY : tfixed_occ, f_inp USE ldaU, ONLY : lda_plus_u, Hubbard_lmax, Hubbard_l, & Hubbard_U, Hubbard_alpha - USE paw_variables, ONLY : okpaw, ddd_paw USE spin_orb, ONLY : lspinorb, domag USE symme, ONLY : nrot, nsym, invsym, s, ftau, irt, & t_rev, sname diff --git a/PW/pwcom.f90 b/PW/pwcom.f90 index de07a7f96..7d86a0b90 100644 --- a/PW/pwcom.f90 +++ b/PW/pwcom.f90 @@ -377,7 +377,7 @@ MODULE cellmd LOGICAL :: lmovecell ! used in cell relaxation ! CHARACTER(LEN=2) :: & - calc ! main switch for variable cell shape MD + calc=' ' ! main switch for variable cell shape MD ! see readin, vcsmd and/or INPUT files ! END MODULE cellmd diff --git a/PW/summary.f90 b/PW/summary.f90 index a55e7fb86..ebbe3b5b9 100644 --- a/PW/summary.f90 +++ b/PW/summary.f90 @@ -198,13 +198,8 @@ SUBROUTINE summary() WRITE( stdout, '(/5x, "atomic species valence mass pseudopotential")') xp = 1.d0 DO nt = 1, ntyp - IF (calc.EQ.' ') THEN - WRITE( stdout, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') & + WRITE( stdout, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') & atm(nt), zv(nt), amass(nt), upf(nt)%psd, xp - ELSE - WRITE( stdout, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') & - atm(nt), zv(nt), amass(nt)/amconv, upf(nt)%psd, xp - END IF ENDDO IF (calc.EQ.'cd' .OR. calc.EQ.'cm' ) &