Siesta

Unfinished calculations

Asked by Pengfei Ou

Hi,

Recently my calculations stopped at the same stage for different configurations, could anyone please help me to solve this problem?

Below are the information for the last tens of lines shown in the log file of TranSiesta calculations before the termination.

 Begin LEFT
 unit cell:
 45.9652 -0.2476 -0.3440
  0.0000 37.5465 0.0000
  0.0000 0.0009 16.9865
 Size: 389376
 Efermi: 7.349798844906441E-002
 GF: Spin number -> 1
 Got LEFT Electrode GF
 Done
 Begin RIGHT
 unit cell:
 45.9652 -0.2476 -0.3440
  0.0000 37.5465 0.0000
  0.0000 0.0009 16.9865
 Size: 389376
 Efermi: -7.349798844906441E-002
 GF: Spin number -> 1
 Got RIGHT Electrode GF
 Done
 L-ELEC: lastoL: 0 13 26 39 52
          65 78 91 104 117 130
         143 156 169 182 195 208
         221 234 247 260 273 286
         299 312 325 338 351 364
         377 390 403 416 429 442
         455 468 481 494 507 520
         533 546 559 572 585 598
         611 624
 R-ELEC: lastoR: 0 13 26 39 52
          65 78 91 104 117 130
         143 156 169 182 195 208
         221 234 247 260 273 286
         299 312 325 338 351 364
         377 390 403 416 429 442
         455 468 481 494 507 520
         533 546 559 572 585 598
         611 624
 TRANSIESTA: Initializing lists
From SIESTA: Efermi= -3.413
qc0 : 0.000
qcn0 : 486.474
 nou,NGL,NGR: 3580 624 624

Thanks a lot.

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Nick Papior (nickpapior) said : 		#1

Perhaps because 3.2 does not allow lattice vectors with mixed components along the transport direction. Please try and correct your electrode (and device) lattice vectors.

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