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<p>Dear QE users</p>
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<p>I am trying to do phonon calculation for U3O8, it has orthorhombic structure with 11 atoms per unit cell. But it creates only matdyn0 and matdyn1 file and it stops the job after taking many days at the same stage. But I do not get any clue for any mistake
to correct this. I have attached the error file here. If anyone have Idea about this please let me know. My inputs are copied below. I appreciate your help very much.</p>
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<p>ph.in</p>
<p>....................................................</p>
<p> scf<br>
&INPUTPH<br>
prefix = 'U3O8-Lattice-dyn',<br>
outdir = '/gs/scratch/U3O8/phonon/tmp',<br>
ldisp = .true.,<br>
fildrho = 'fildrho',<br>
fildvscf = 'fildvscf',<br>
nq1 = 6 , nq2 = 6 , nq3 = 6<br>
/<br>
<br>
</p>
<p>pw.in</p>
<p>........................</p>
<p>&CONTROL<br>
calculation = 'scf',<br>
wfcdir = 'tmp',<br>
pseudo_dir = '/gs/scratch/pp',<br>
prefix = 'U3O8-Lattice-dyn',<br>
tstress = .true.,<br>
outdir = '/gs/scratch/U3O8/phonon/tmp',<br>
/<br>
&SYSTEM<br>
nat = 11,<br>
ntyp = 2,<br>
ibrav = 0,<br>
ecutwfc = 80,<br>
nbnd =48,<br>
nspin =1,<br>
/<br>
&ELECTRONS<br>
conv_thr = 1e-10,<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
ATOMIC_SPECIES<br>
U 238.0289 U.pz-n-nc.UPF<br>
O 15.9994 O.pz-nc.UPF<br>
ATOMIC_POSITIONS crystal<br>
U -0.003601884 0.367131872 0.000000358<br>
U -0.319121845 -0.319053729 -0.000000104<br>
U 0.367066063 -0.003531449 -0.000000136<br>
O 0.017496960 0.718550882 0.000010671<br>
O -0.654635537 -0.353990652 -0.000011109<br>
O -0.016947961 0.380736260 0.500000352<br>
O -0.815991747 -0.815923942 0.000000608<br>
O -0.319477607 -0.319411742 0.499999870<br>
O 0.645940583 0.345433935 -0.000010944<br>
O 0.718482880 0.017563650 0.000010562<br>
O 0.380690096 -0.016860084 0.499999872<br>
CELL_PARAMETERS angstrom<br>
-5.7941273 -3.4896033 -0.0003693<br>
5.7941458 -3.4896491 -0.0000432<br>
0.0000001 0.0000487 4.2063590<br>
K_POINTS automatic<br>
6 6 10 0 0 0</p>
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<p>q2r.in</p>
<p>..................................................................</p>
<p>&INPUT<br>
fildyn='matdyn',<br>
zasr='crystal',<br>
flfrc=' espresso.ifc2'<br>
/<br>
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<p>Thank you</p>
<p>Jaya<br>
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