[Pw_forum] convergence of local magnetic moment
Dear QE users, I try to calculate the local magnetic moment of LiF structure with Li vacancy, I found a value of 1.00µb but after relaxation this value augmented until 1.33µb.I can't understand the reason of this increase. can someone help me please. ** ** ILAHI ASMA, Phd.student, UR "Physical Properties of Heterostructures ", Physics Department, Faculty of SciencesTunis, Campus University, 2092 Manar, Tunis, Tunisia ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Difference between LAYERS and SURFACES
Dear QE-GPU developers, what is the difference between layer and surface. think you. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] convergence of slab
for LiF(001) surface how can I choose the convergence of slab ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] lattice parameter
Hello all,I'm studing The LiF(001) fcc structure.how to choose the lattice parameter?? is it the same of the bulk Best regards. Ilahi Asma , Phd.student, UR "Physical Properties of Heterostructures ", PhysicsDepartment,Faculty of Sciences Tunis, Campus University, 2092 Manar, Tunis,Tunisia. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
Hello all,I'm studing The LiF(001) fcc structure.how to choose the lattice parameter?? is it the same of the bulk Best regards. Ilahi Asma , Phd.student, UR "Physical Properties of Heterostructures ", PhysicsDepartment,Faculty of Sciences Tunis, Campus University, 2092 Manar, Tunis,Tunisia. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
Please can you be more clear because I don't understand your explanation.Think you ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
Hello all,I'm studing The LiF(001) fcc structure. I try to stabilize my system
but my problem is always when I run a job to calculate the K-point
{(441),(661),(881)} convergence, this calcul does not converge.In the scf
output, I always found this sentence "convergence NOT achived after 100
iterations : stoping"can you help me ???
Best regards.
****
Ilahi Asma ,
phone number:
216 95 604 127
Phd.student,
UR "Physical Properties of Heterostructures ",
PhysicsDepartment,Faculty of Sciences Tunis,
Campus University, 2092 Manar, Tunis,Tunisia.
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