[Pw_forum] command line for pwo2xsf.sh (Jaret Qi)

Jaret Qi jaretqi at yahoo.com
Wed Oct 21 20:07:27 CEST 2015


Thank you Tone for replying,Below is part of the output:and also why if you visualize it you wont be able to see like a box with more atoms, conventional cell is the same as unit cell??
...................................

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  3.300E-02 3.300E-02
     atom    1 type  1   force =    -0.00001725   -0.00001725    0.00001590
     atom    2 type  3   force =    -0.00002802   -0.00002802    0.00002292
     atom    3 type  4   force =    -0.00003382   -0.00003382    0.00002593
     atom    4 type  4   force =    -0.00002367   -0.00002368   -0.00001338
     atom    5 type  4   force =    -0.00002368   -0.00002367   -0.00001338
     atom    6 type  2   force =     0.00001474    0.00001474   -0.00005191
     atom    7 type  3   force =     0.00001136    0.00001136    0.00002546
     atom    8 type  4   force =     0.00001892    0.00001892   -0.00001064
     atom    9 type  4   force =     0.00002832    0.00001555   -0.00003581
     atom   10 type  4   force =     0.00001555    0.00002832   -0.00003581
     atom   11 type  2   force =     0.00001725    0.00001725   -0.00004984
     atom   12 type  3   force =    -0.00000228   -0.00000228    0.00005184
     atom   13 type  4   force =     0.00003841    0.00003841    0.00008240
     atom   14 type  4   force =    -0.00000542    0.00000024   -0.00004547
     atom   15 type  4   force =     0.00000024   -0.00000542   -0.00004547
     atom   16 type  6   force =     0.00001481    0.00001481   -0.00006112
     atom   17 type  5   force =    -0.00000566   -0.00000566    0.00005645
     atom   18 type  4   force =    -0.00001075   -0.00001075    0.00002142
     atom   19 type  4   force =     0.00001841    0.00000078    0.00002915
     atom   20 type  4   force =     0.00000078    0.00001841    0.00002915
     atom   21 type  6   force =     0.00003134    0.00003134   -0.00001177
     atom   22 type  5   force =     0.00006366    0.00006366   -0.00002030
     atom   23 type  4   force =     0.00000585    0.00000585   -0.00002750
     atom   24 type  4   force =    -0.00004427    0.00002353   -0.00001799
     atom   25 type  4   force =     0.00002353   -0.00004427   -0.00001799
     atom   26 type  6   force =     0.00001113    0.00001113    0.00005314
     atom   27 type  4   force =     0.00001569    0.00001569   -0.00003870
     atom   28 type  4   force =     0.00000198   -0.00002555    0.00006827
     atom   29 type  4   force =    -0.00002555    0.00000198    0.00006827
     atom   30 type  6   force =     0.00001072    0.00001072    0.00000117
     atom   31 type  5   force =     0.00000717    0.00000717    0.00002628
     atom   32 type  4   force =     0.00000519    0.00000519    0.00000006
     atom   33 type  4   force =    -0.00001602   -0.00000335   -0.00003644
     atom   34 type  4   force =    -0.00000335   -0.00001602   -0.00003644
     atom   35 type  6   force =     0.00000152    0.00000152   -0.00001615
     atom   36 type  5   force =    -0.00002451   -0.00002451    0.00005997
     atom   37 type  4   force =    -0.00000887   -0.00000887    0.00004452
     atom   38 type  4   force =    -0.00002711   -0.00002825   -0.00004656
     atom   39 type  4   force =    -0.00002825   -0.00002711   -0.00004656
     atom   40 type  7   force =    -0.00002811   -0.00002811   -0.00000306

     Total force =     0.000319     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  3.300E-02 3.300E-02
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.00
   0.00000001   0.00000000   0.00000000          0.00      0.00      0.00
   0.00000000   0.00000001   0.00000000          0.00      0.00      0.00
   0.00000000   0.00000000  -0.00000001          0.00      0.00      0.00


     bfgs converged in  54 scf cycles and  53 bfgs steps
     (criteria: energy <  1.0E-06, force <  1.0E-04, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =   -3008.1084417454 Ry
Begin final coordinates
     new unit-cell volume =   2912.00503 a.u.^3 (   431.51462 Ang^3 )

CELL_PARAMETERS (alat=  7.54000669)
   0.944618208  -0.000071177  -0.000242520
  -0.000071177   0.944618208  -0.000242520
  -0.002160529  -0.002160529   7.613149660

ATOMIC_POSITIONS (alat)
Sr      -0.004286582  -0.004286582   0.035485489
Mn       0.469832598   0.469832598   0.500200985
O        0.468718134   0.468718134   0.057137164
O        0.470466092  -0.002158378   0.540978401
O       -0.002158378   0.470466092   0.540978401
La      -0.002379194  -0.002379194   0.954657048
Mn       0.470294487   0.470294487   1.429859548
O        0.470511082   0.470511082   0.968221597
O        0.470759352  -0.001863403   1.435355937
O       -0.001863403   0.470759352   1.435355937
La      -0.002468250  -0.002468250   1.896245497
Mn       0.469593986   0.469593986   2.358835338
O        0.469937641   0.469937641   1.891788856
O        0.470392988  -0.002367132   2.328749493
O       -0.002367132   0.470392988   2.328749493
Pb      -0.005746777  -0.005746777   2.810974333
Ti       0.465488001   0.465488001   3.292571703
O        0.470603699   0.470603699   2.832876394
O        0.470131211  -0.003833711   3.314575194
O       -0.003833711   0.470131211   3.314575194
Pb      -0.010515594  -0.010515594   3.765054746
Ti       0.459537363   0.459537363   4.244788163
O        0.470630078   0.470630078   3.783031703
O        0.470424263  -0.006018981   4.273399948
O       -0.006018981   0.470424263   4.273399948
Pb      -0.022738992  -0.022738992   4.722005240
O        0.472181080   0.472181080   4.728243243
O        0.474347962  -0.017931381   5.313804553
O       -0.017931381   0.474347962   5.313804553
Pb      -0.019157129  -0.019157129   5.770154134
Ti       0.457613190   0.457613190   6.229736797
O        0.458174445   0.458174445   5.774807757
O        0.463085580  -0.012013926   6.261432315
O       -0.012013926   0.463085580   6.261432315
Pb      -0.012339477  -0.012339477   6.711536906
Ti       0.463573825   0.463573825   7.184119193
O        0.464034349   0.464034349   6.726936593
O        0.466976380  -0.006762851   7.216780004
O       -0.006762851   0.466976380   7.216780004
Zr       0.450102483   0.450102483   5.227740323
End final coordinates

Best,
-jaret
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