[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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