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<div> Dear All,<br>
<br>
I've been trying to make some calculations in QE for the first time. I have an P orthorombic lattice of lattice constants,<br>
<div>a = 10.3936 A<br>
b = 6.1977 A<br>
c = 4.9357 A</div>
<br>
When I run the program, I get the error in celldm values, <span>Error in routine iosys (1):</span> invalid lattice parameters celldm or a<br>
<br>
My input is the following, where is the problem? It looks that the input is correct for me, but clearly is not.<br>
<br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
disk_io='low'<br>
pseudo_dir='/home/upf_files',<br>
outdir='./'<br>
prefix='pnma.scf'<br>
tstress = .true.<br>
tprnfor = .true.<br>
/<br>
&system<br>
ibrav = 8<br>
celldm(2) = 0.5963<br>
celldm(3) = 0.4749<br>
space_group = 62<br>
nat= 6<br>
ntyp= 4<br>
ecutwfc = 20<br>
nbnd = 112<br>
occupations='tetrahedra'<br>
nspin = 1<br>
/<br>
&electrons<br>
electron_maxstep = 100<br>
conv_thr = 1.0D-6<br>
diagonalization='david'<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
Na 22.98 Na.pz-spn-rrkjus_psl.0.2.UPF <br>
P 30.97376 P.pz-n-rrkjus_psl.0.1.UPF<br>
Fe 55.845 Fe.pz-spn-rrkjus_psl.0.2.1.UPF<br>
O 15.9994 O.pz-n-rrkjus_psl.0.1.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Na 0.0000 0.0000 0.0000<br>
P 0.1078 0.7500 0.4420<br>
Fe 0.2875 0.7500 0.9854<br>
O 0.1114 0.7500 0.7544<br>
O 0.4664 0.7500 0.1624<br>
O 0.1753 0.9433 0.3102<br>
K_POINTS (automatic)<br>
2 4 5 0 0 0<br>
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<br>
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