[QE-users] Error in reading xml data file

[Paolo Giannozzi]

1. In the scf and band calculations, the values for "outdir" and 
"prefix" must be the same, or else the band calculation will not find 
the needed data
2. If the above is already true: the scf calculation has not produced 
the data file. Check the output of the scf calculation towards the end

Paolo

On 24/09/2022 06:46, Eesha Sanjay Andharia wrote:
> 	
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> 
> Hi everyone,
>    I am using QE-V.7.1 and performing scf and bands calculation on h-BN.
> I was able to run the scf step successfully, but when I run the bands 
> calculations, I get the following error message:
>     Atomic positions and unit cell read from directory:
>       ./bn.save/
>       Message from routine qexsd_readschema :
>       xml data file ./bn.save/data-file-schema.xml not found
> 
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine read_conf_from_file (1):
>       fatal error reading xml file
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
> Here is my input file:
> &control
>     prefix = 'bn'
>     calculation = 'bands'
>     restart_mode = 'from_scratch'
>     wf_collect = .true.
>     tstress = .false.
>     tprnfor = .false.
>     outdir = './'
>     wfcdir = './'
>     pseudo_dir = './'
> /
> &system
>     ibrav = 0
>     celldm(1) = 4.732
>     nat = 2
>     ntyp = 2
>     ecutwfc = 45.0
>     nbnd = 100
> /
> &electrons
>     electron_maxstep = 100
>     conv_thr = 1.0d-10
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     mixing_ndim = 8
>     diagonalization = 'david'
>     diago_david_ndim = 4
>     diago_full_acc = .true.
> /
> CELL_PARAMETERS
>     0.500000000  -0.866025404   0.000000000
>     0.500000000   0.866025404   0.000000000
>     0.000000000   0.000000000   4.000000000
> ATOMIC_SPECIES
>     B 11.0000 B.UPF
>     N 14.0000 N.UPF
> ATOMIC_POSITIONS crystal
> N        0.333333300   0.666666700   0.500000000
> B        0.666666700   0.333333300   0.500000000
> K_POINTS crystal
> # Copy list of k-points from kgrid.out hereK_POINTS crystal
>    109
>    0.000000000  0.000000000  0.000000000   1.0
>    0.000000000  0.041666667  0.000000000   3.0
>    0.000000000  0.083333333  0.000000000   3.0
> 
> 
> Please help.
> 
> Best,
> Eesha
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222