scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Alternate settings for axes (i.e., ibrav < 0) were not correctly saved in the XML 

(note that however these values should not be really used! only the lattice vectors
should be read instead from the XML, because the celldm values stored in the XML are
the ones given in input and not the final ones, in the case of a vc-relax).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9959 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
pizzi 2013-02-11 11:22:30 +00:00
parent 2a5a809871
commit 42242d546c
4 changed files with 40 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
CPV/src/cp_restart.f90
View File

@ -2200,6 +2200,17 @@ MODULE cp_restart
ibrav = 13
CASE( "Triclinic P" )
ibrav = 14
CASE( "Trigonal R (3-fold axis <111>)" )
ibrav = -5
CASE( "Orthorhombic base-centered(bco), alt. axes" )
ibrav = -9
CASE( "Monoclinic P, alt. axis (unique axis b)" )
ibrav = -12
CASE DEFAULT
CALL infomsg('read_cell',&
'Unexpected value for bravais_lattice string in XML, ' // &
'setting ibrav=0')
ibrav = 0
END SELECT
!
CALL iotk_scan_dat( iunpun, "LATTICE_PARAMETER", alat )

10
Modules/xml_io_base.f90
View File

@ -785,6 +785,16 @@ MODULE xml_io_base
bravais_lattice = "Monoclinic base-centered"
CASE( 14 )
bravais_lattice = "Triclinic P"
CASE( -5 )
bravais_lattice = "Trigonal R (3-fold axis <111>)"
CASE( -9 )
bravais_lattice = "Orthorhombic base-centered(bco), alt. axes"
CASE( -12 )
bravais_lattice = "Monoclinic P, alt. axis (unique axis b)"
CASE DEFAULT
CALL infomsg('qexml_write_cell',&
'Unexpected value for ibrav, setting ibrav=0 in the XML')
bravais_lattice = "free"
END SELECT
!
IF(do_mp)THEN

10
PP/src/qexml.f90
View File

@ -682,6 +682,16 @@ CONTAINS
bravais_lattice = "Monoclinic base-centered"
CASE( 14 )
bravais_lattice = "Triclinic P"
CASE( -5 )
bravais_lattice = "Trigonal R (3-fold axis <111>)"
CASE( -9 )
bravais_lattice = "Orthorhombic base-centered(bco), alt. axes"
CASE( -12 )
bravais_lattice = "Monoclinic P, alt. axis (unique axis b)"
CASE DEFAULT
CALL infomsg('qexml_write_cell',&
'Unexpected value for ibrav, setting ibrav=0 in the XML')
bravais_lattice = "free"
END SELECT
!
CALL iotk_write_dat( ounit, &

9
PW/src/pw_restart.f90
View File

@ -1567,7 +1567,16 @@ MODULE pw_restart
ibrav = 13
CASE( "Triclinic P" )
ibrav = 14
CASE( "Trigonal R (3-fold axis <111>)" )
ibrav = -5
CASE( "Orthorhombic base-centered(bco), alt. axes" )
ibrav = -9
CASE( "Monoclinic P, alt. axis (unique axis b)" )
ibrav = -12
CASE DEFAULT
CALL infomsg('read_cell',&
'Unexpected value for bravais_lattice string in XML, ' // &
'setting ibrav=0')
ibrav = 0
END SELECT
!