esta.qeBag.xml_qe_advv
¶
read_qe_xml(filename, index=-1, lband_struct=False)
¶
Parse data-file-schema.xml or another *xml file of qe version 6.4.⅙.2
Parameters:
filename: str 'data-file-schema.xml' or input xml file containing crystal str and electronic str. information of calculations carrired out by qe code
Returns:
array: unit cell in bohr,
array: atomic positions in bohr,
character: atomic symbols
array: forces ..
... many other parameters present in the xml file ..
with scipy version 1.1.0¶
bohr radius= 5.2917721067e-11 m ; less accurate¶
fac = cf.bohr2ang =0.529177210669 --< -- less accuaret and¶
as a result atoms pos and cell param are wrong after 6 dec # places¶
In scipy version 1.4.1¶
bohr radiun = 5.29177210903e-11 m; is same as given¶
in nist data ; https://physics.nist.gov/cgi-bin/cuu/Value?bohrrada0¶
Numerical value 5.291 772 109 03 x 10-11 m¶
fac = 0.529177210903 # does not work¶
fac = np.array( 0.529177210903 , dtype=np.float128)¶
qe 6.2 and .6.4.1 uses¶
REAL(DP), PARAMETER :: &¶
BOHR_RADIUS_SI = 0.52917720859E-10_DP ! m¶
author: 'skumar' email: 'sonukumar.physics@gmail.com'
get_poscar(infile, lcartesian=True, lendposcar=None)
¶
write poscar file from xml file of qe
Parameters:
infile: string infile (data-file-schema.xml) lcartesian: logical wheter output coord in cartesian format lendposcar: logical (optional) whether only last pt data in the POSCAR format
Return:
poscar file (many or just the last pt in rlx path or so.)
get_all_xyz_in_a_file(infile)
¶
all xyz in a file from xml path data
get_xyzs(infile)
¶
write xyz_all file from xml file of qe
Parameters:
infile: string name of the xml file such as data-file-schema.xml
Returns:
xyzs file with many xyz strs
get_energy()
¶
extract energy