[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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