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matdyn bug for ibrav=0 

"latgen" should not issue a warning and should compute the volume as well
when called with ibrav=0 and supplying the lattice vectors
This commit is contained in:
Paolo Giannozzi 2020-09-10 18:46:16 +02:00
parent 65f7e28280
commit 51cb186d27
2 changed files with 2 additions and 2 deletions
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1
Doc/release-notes
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@ -5,6 +5,7 @@ Fixed in dev version:
* Bug in Hubbard forces and stress for bands parallelization (when nproc_pool>nbnd)
* Crash in the calculation of Z* with ultrasoft PP when the number of bands
is larger than the number of occupied bands (thanks to Sasha Fonari)
* Crash in matdyn.x when ibrav=0 (thanks to Sasha Fonari)
Incompatible changes in dev version:
* FoX no longer used to read and write pseudopotential files

3
Modules/latgen.f90
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@ -330,7 +330,6 @@ SUBROUTINE latgen_lib(ibrav,celldm,a1,a2,a3,omega, ierr, errormsg)
a3(3) =-a1(3)
ELSEIF (ibrav == -13) THEN
errormsg='BEWARE: axis for ibrav=-13 changed, see documentation!'
!CALL infomsg('latgen','BEWARE: axis for ibrav=-13 changed, see documentation!')
!
! One face centered monoclinic lattice unique axis b
!
@ -368,7 +367,7 @@ SUBROUTINE latgen_lib(ibrav,celldm,a1,a2,a3,omega, ierr, errormsg)
a3(2)=celldm(1)*celldm(3)*(celldm(4)-celldm(5)*celldm(6))/singam
a3(3)=celldm(1)*celldm(3)*term
!
ELSE
ELSE IF (ibrav /= 0) THEN
!
errormsg='nonexistent bravais lattice'
ierr=ABS(ibrav)