ABINIT Discussion Forums

Hi,

Following is a part of the output file showing different components of EFG tensor.
For atom 4 the Cq is not shown and is same as atom 5 whose Cq is displayed.
There are no error messages for atom 4.

The Cq of atom 5 is -85.293 and the largest tensor is 1.134. This corresponds to the multiplicative factor of -75.214.
In other cases (not shown) this factor becomes -75.751 and a small change is always seen. It represents eQ/h which is a constant quantity.

Please let us know about these two issues.

Thanking you,
Subin A
Clark University
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Atom 4, typat 3: Cq = ******* MHz eta = 0.418
efg eigval : -1.011
- eigvec : -1.000 0.000 0.000
efg eigval : -0.415
- eigvec : 0.000 0.000 1.000
efg eigval : 1.426
- eigvec : 0.000 -1.000 0.000
total efg : -1.011 0.001 0.000
total efg : 0.001 1.426 0.000
total efg : 0.000 0.000 -0.415

efg_el : -0.454 0.000 0.000
efg_el : 0.000 -0.017 0.000
efg_el : 0.000 0.000 0.471

efg_ion : 0.487 0.000 0.000
efg_ion : 0.000 0.011 0.000
efg_ion : 0.000 0.000 -0.498

efg_paw : -1.044 0.000 0.000
efg_paw : 0.000 1.432 0.000
efg_paw : 0.000 0.000 -0.389

Atom 5, typat 3: Cq = -85.293 MHz eta = 0.802
efg eigval : -1.022
- eigvec : 0.000 1.000 0.000
efg eigval : -0.112
- eigvec : 1.000 0.000 0.000
efg eigval : 1.134
- eigvec : 0.000 0.000 1.000

total efg : -0.112 0.000 0.000
total efg : 0.000 -1.022 0.000
total efg : 0.000 0.000 1.134

efg_el : -0.137 0.000 0.000
efg_el : 0.000 -0.299 0.000
efg_el : 0.000 0.000 0.437

efg_ion : 0.139 0.000 0.000
efg_ion : 0.000 0.319 0.000
efg_ion : 0.000 0.000 -0.458

efg_paw : -0.114 0.000 0.000
efg_paw : 0.000 -1.041 0.000
efg_paw : 0.000 0.000 1.155
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Can you send me your input files(s)? Privately if you wish? I'll work it out (I'm the primary author of the efg code). Which version of abinit are you running?

These issues were the consequence of calc_efg.F90 not printing out enough digits, I have solved this in my 6.6.2-public branch and pushed it to the test farm.