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correct saving of starting_kpoints 

when k_points is not initialized in input starting_kpoints must be
initialized checking the number of starting k points and the value of
nk1 nk2 and nk3.
This commit is contained in:
Pietro Delugas 2018-06-27 14:08:28 +02:00
parent 31603626cc
commit a7e6eda9e2
1 changed files with 9 additions and 4 deletions
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13
PW/src/pw_restart_new.f90
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@ -348,9 +348,14 @@ MODULE pw_restart_new
ELSE
occupations_are_fixed = .FALSE.
h_energy = ef
END IF
CALL qexsd_init_k_points_ibz(qexsd_start_k_obj, k_points, calculation, nk1, nk2, nk3, k1, k2, k3,&
nks_start, xk_start, wk_start, alat, at(:,1), .TRUE.)
END IF
IF (nks_start == 0 .AND. nk1*nk2*nk3 > 0 ) THEN
CALL qexsd_init_k_points_ibz(qexsd_start_k_obj, "automatic", calculation, &
nk1, nk2, nk3, k1, k2, k3, nks_start, xk_start, wk_start, alat, at(:,1), .TRUE.)
ELSE
CALL qexsd_init_k_points_ibz(qexsd_start_k_obj, k_points, calculation, &
nk1, nk2, nk3, k1, k2, k3, nks_start, xk_start, wk_start, alat, at(:,1), .TRUE.)
END IF
qexsd_start_k_obj%tagname = 'starting_kpoints'
IF ( TRIM (qexsd_input_obj%tagname) == 'input') THEN
qexsd_occ_obj = qexsd_input_obj%bands%occupations
@ -1726,7 +1731,7 @@ MODULE pw_restart_new
USE lsda_mod, ONLY : lsda, isk
USE klist, ONLY : nkstot, xk, wk
USE start_k, ONLY : nks_start, xk_start, wk_start, &
nk1, nk2, nk3, k1, k2, k3
nk1, nk2, nk3, k1, k2, k3
USE symm_base,ONLY : nrot, s, sname
USE qes_types_module, ONLY : k_points_IBZ_type, occupations_type, symmetries_type, band_structure_type
!