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<P><FONT SIZE=2>Hi Quantum espresso user,<BR>
<BR>
I have tried to perform a scf calculation using periodic boundary condition, however my calculation stops after first iteration step, is it because of overlapping of cell? can anybody suggest me ? The input file is given below:<BR>
<BR>
<BR>
&CONTROL<BR>
calculation ='scf'<BR>
restart_mode ='from_scratch'<BR>
outdir = '/sfiwork/dsharma/silane/pasq'<BR>
pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'<BR>
prefix = '1'<BR>
tstress = .false.<BR>
tprnfor = .true.<BR>
etot_conv_thr = 1.D-4<BR>
forc_conv_thr = 1.D-3<BR>
nstep = 600<BR>
/<BR>
&SYSTEM<BR>
ibrav = 0<BR>
celldm(1) =7.680<BR>
nat = 94<BR>
ntyp = 3<BR>
ecutwfc = 40<BR>
ecutrho = 120<BR>
nbnd = 450<BR>
/<BR>
&ELECTRONS<BR>
diagonalization ='david'<BR>
mixing_mode = 'plain'<BR>
conv_thr = 1.0d-6<BR>
mixing_beta = 0.7<BR>
/<BR>
CELL_PARAMETERS cubic<BR>
<BR>
1.000000000 0.000000000 0.000000000<BR>
0.000000000 1.000000000 0.000000000<BR>
0.000000000 0.000000000 12.000000000<BR>
ATOMIC_SPECIES<BR>
Si 28.08600 Si.pz-vbc.UPF<BR>
H 1.00800 H.pz-vbc.UPF<BR>
O 15.9994 O.pz-rrkjus.UPF<BR>
ATOMIC_POSITIONS angstroms<BR>
O 7.0781 6.9497 27.1761<BR>
O 4.3952 6.9992 27.2391<BR>
O 0.5652 4.5006 27.2372<BR>
O 3.2472 4.5482 27.1701<BR>
O 1.9438 0.0919 27.1630<BR>
O 5.7766 3.7444 27.1486<BR>
O 7.6277 1.8605 27.2622<BR>
O 3.7925 1.9787 27.2580<BR>
O 0.4478 0.5350 25.0261<BR>
O 3.4856 0.6080 25.0468<BR>
O 7.3297 3.2255 25.0426<BR>
O 4.2775 3.2996 25.0202<BR>
O 1.9513 3.9801 24.0193<BR>
O 5.7797 7.5116 24.0552<BR>
O 0.0040 5.7160 24.5904<BR>
O 3.8230 5.7805 24.5911<BR>
O 0.2056 7.2121 22.5056<BR>
O 3.6836 7.2984 22.5163<BR>
O 7.4958 4.2109 22.5160<BR>
O 4.0618 4.2895 22.5067<BR>
O 1.9285 0.3168 20.6977<BR>
O 5.7595 3.4671 20.6962<BR>
O 7.6593 1.8808 21.4706<BR>
O 3.7728 1.9700 21.4647<BR>
O 7.2855 7.3586 19.8746<BR>
O 4.2577 7.4328 19.8968<BR>
O 0.4187 4.0760 19.8952<BR>
O 3.4668 4.1529 19.8704<BR>
O 0.0019 1.9039 18.5887<BR>
O 3.8316 1.9347 18.5904<BR>
H 7.4599 6.0212 27.1358<BR>
H 5.3921 7.0051 27.1349<BR>
H 1.5615 4.4933 27.1304<BR>
H 3.6286 5.4768 27.1339<BR>
H 1.9154 6.4168 5.4186<BR>
H 5.7463 6.4168 5.4186<BR>
H 1.9154 2.5859 5.4186<BR>
H 5.7463 2.5859 5.4186<BR>
H 1.9154 1.2450 5.4186<BR>
H 5.7463 1.2450 5.4186<BR>
H 1.9154 5.0759 5.4186<BR>
H 5.7463 5.0759 5.4186<BR>
Si 3.4277 0.5123 26.6794<BR>
Si 7.2634 3.3235 26.6750<BR>
Si 0.4470 0.4413 26.6627<BR>
Si 4.2778 3.3947 26.6563<BR>
Si 3.5195 4.3107 24.0162<BR>
Si 7.3479 7.1869 24.0233<BR>
Si 0.3727 4.2589 24.0241<BR>
Si 4.2002 7.2396 24.0320<BR>
Si 3.4527 0.4290 21.1515<BR>
Si 7.2869 3.4090 21.1521<BR>
Si 0.3996 0.3623 21.1435<BR>
Si 4.2285 3.4744 21.1412<BR>
Si 7.5663 0.2867 18.3507<BR>
Si 3.9489 0.3177 18.3620<BR>
Si 0.1175 3.5208 18.3617<BR>
Si 3.7409 3.5519 18.3482<BR>
Si 1.9286 7.5732 17.2122<BR>
Si 5.7519 7.6559 16.9682<BR>
Si 1.9219 3.8428 16.9706<BR>
Si 5.7634 3.9249 17.2068<BR>
Si 1.9220 1.8288 15.7617<BR>
Si 5.7548 2.0065 15.7591<BR>
Si 1.9193 5.7818 15.7231<BR>
Si 5.7524 5.7178 15.7201<BR>
Si 0.0066 1.9168 14.4083<BR>
Si 3.8367 1.9161 14.4106<BR>
Si 0.0050 5.7504 14.3813<BR>
Si 3.8343 5.7461 14.3845<BR>
Si 7.6487 0.0094 13.0498<BR>
Si 3.8488 0.0070 13.0529<BR>
Si 0.0177 3.8258 13.0511<BR>
Si 3.8171 3.8244 13.0534<BR>
Si 1.9180 0.0028 11.7170<BR>
Si 5.7477 7.6614 11.6950<BR>
Si 1.9180 3.8318 11.6954<BR>
Si 5.7469 3.8289 11.7177<BR>
Si 1.9154 1.9154 10.3635<BR>
Si 5.7463 1.9154 10.3635<BR>
Si 1.9154 5.7463 10.3635<BR>
Si 5.7463 5.7463 10.3635<BR>
Si 0.0000 1.9154 9.0087<BR>
Si 3.8309 1.9154 9.0087<BR>
Si 0.0000 5.7463 9.0087<BR>
Si 3.8309 5.7463 9.0087<BR>
Si 0.0000 0.0000 7.6539<BR>
Si 3.8309 0.0000 7.6539<BR>
Si 0.0000 3.8309 7.6539<BR>
Si 3.8309 3.8309 7.6539<BR>
Si 1.9154 0.0000 6.2994<BR>
Si 5.7463 0.0000 6.2994<BR>
Si 1.9154 3.8309 6.2994<BR>
Si 5.7463 3.8309 6.2994<BR>
K_POINTS automatic<BR>
4 1 1 0 0 0<BR>
<BR>
Thanks<BR>
<BR>
Dimpy<BR>
<BR>
<BR>
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