[Pw_forum] scf calculation
Dimpy Sharma
dimpy.sharma at tyndall.ie
Tue May 26 17:39:47 CEST 2009
Hi Quantum espresso user,
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:
&CONTROL
calculation ='scf'
restart_mode ='from_scratch'
outdir = '/sfiwork/dsharma/silane/pasq'
pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
prefix = '1'
tstress = .false.
tprnfor = .true.
etot_conv_thr = 1.D-4
forc_conv_thr = 1.D-3
nstep = 600
/
&SYSTEM
ibrav = 0
celldm(1) =7.680
nat = 94
ntyp = 3
ecutwfc = 40
ecutrho = 120
nbnd = 450
/
&ELECTRONS
diagonalization ='david'
mixing_mode = 'plain'
conv_thr = 1.0d-6
mixing_beta = 0.7
/
CELL_PARAMETERS cubic
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 12.000000000
ATOMIC_SPECIES
Si 28.08600 Si.pz-vbc.UPF
H 1.00800 H.pz-vbc.UPF
O 15.9994 O.pz-rrkjus.UPF
ATOMIC_POSITIONS angstroms
O 7.0781 6.9497 27.1761
O 4.3952 6.9992 27.2391
O 0.5652 4.5006 27.2372
O 3.2472 4.5482 27.1701
O 1.9438 0.0919 27.1630
O 5.7766 3.7444 27.1486
O 7.6277 1.8605 27.2622
O 3.7925 1.9787 27.2580
O 0.4478 0.5350 25.0261
O 3.4856 0.6080 25.0468
O 7.3297 3.2255 25.0426
O 4.2775 3.2996 25.0202
O 1.9513 3.9801 24.0193
O 5.7797 7.5116 24.0552
O 0.0040 5.7160 24.5904
O 3.8230 5.7805 24.5911
O 0.2056 7.2121 22.5056
O 3.6836 7.2984 22.5163
O 7.4958 4.2109 22.5160
O 4.0618 4.2895 22.5067
O 1.9285 0.3168 20.6977
O 5.7595 3.4671 20.6962
O 7.6593 1.8808 21.4706
O 3.7728 1.9700 21.4647
O 7.2855 7.3586 19.8746
O 4.2577 7.4328 19.8968
O 0.4187 4.0760 19.8952
O 3.4668 4.1529 19.8704
O 0.0019 1.9039 18.5887
O 3.8316 1.9347 18.5904
H 7.4599 6.0212 27.1358
H 5.3921 7.0051 27.1349
H 1.5615 4.4933 27.1304
H 3.6286 5.4768 27.1339
H 1.9154 6.4168 5.4186
H 5.7463 6.4168 5.4186
H 1.9154 2.5859 5.4186
H 5.7463 2.5859 5.4186
H 1.9154 1.2450 5.4186
H 5.7463 1.2450 5.4186
H 1.9154 5.0759 5.4186
H 5.7463 5.0759 5.4186
Si 3.4277 0.5123 26.6794
Si 7.2634 3.3235 26.6750
Si 0.4470 0.4413 26.6627
Si 4.2778 3.3947 26.6563
Si 3.5195 4.3107 24.0162
Si 7.3479 7.1869 24.0233
Si 0.3727 4.2589 24.0241
Si 4.2002 7.2396 24.0320
Si 3.4527 0.4290 21.1515
Si 7.2869 3.4090 21.1521
Si 0.3996 0.3623 21.1435
Si 4.2285 3.4744 21.1412
Si 7.5663 0.2867 18.3507
Si 3.9489 0.3177 18.3620
Si 0.1175 3.5208 18.3617
Si 3.7409 3.5519 18.3482
Si 1.9286 7.5732 17.2122
Si 5.7519 7.6559 16.9682
Si 1.9219 3.8428 16.9706
Si 5.7634 3.9249 17.2068
Si 1.9220 1.8288 15.7617
Si 5.7548 2.0065 15.7591
Si 1.9193 5.7818 15.7231
Si 5.7524 5.7178 15.7201
Si 0.0066 1.9168 14.4083
Si 3.8367 1.9161 14.4106
Si 0.0050 5.7504 14.3813
Si 3.8343 5.7461 14.3845
Si 7.6487 0.0094 13.0498
Si 3.8488 0.0070 13.0529
Si 0.0177 3.8258 13.0511
Si 3.8171 3.8244 13.0534
Si 1.9180 0.0028 11.7170
Si 5.7477 7.6614 11.6950
Si 1.9180 3.8318 11.6954
Si 5.7469 3.8289 11.7177
Si 1.9154 1.9154 10.3635
Si 5.7463 1.9154 10.3635
Si 1.9154 5.7463 10.3635
Si 5.7463 5.7463 10.3635
Si 0.0000 1.9154 9.0087
Si 3.8309 1.9154 9.0087
Si 0.0000 5.7463 9.0087
Si 3.8309 5.7463 9.0087
Si 0.0000 0.0000 7.6539
Si 3.8309 0.0000 7.6539
Si 0.0000 3.8309 7.6539
Si 3.8309 3.8309 7.6539
Si 1.9154 0.0000 6.2994
Si 5.7463 0.0000 6.2994
Si 1.9154 3.8309 6.2994
Si 5.7463 3.8309 6.2994
K_POINTS automatic
4 1 1 0 0 0
Thanks
Dimpy
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