Dear Mostafa,
It happens to be that my research is focused on molecules in ultrahigh electric
fields such as 1Ry or higher. The SCF calculations exhibit positive total
energies in oscillations. My problem is how to get those calculations converged
with your help. Do you or anyone have ideas to resolve this problem?
When I use option of occupations = 'smearing' , the calculations stop and
complain that "Error in routine iosys(1): Berry Phase/electric fields only for
insulators!". Do you have any ideas to crack this problem? What parameters
should I specify?
Thank you very much!
Jibiao Li
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/jibiao/Calc/molecules/N2/' ,
pseudo_dir = '/home/jibiao/Codes/pseudo/' ,
prefix = 'N2' ,
tstress = .true. ,
tprnfor = .true. ,
lelfield = .true. ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 15.117815022,
nat = 2,
ntyp = 1,
ecutwfc = 29 ,
ecutrho = 180 ,
occupations = 'fixed' ,
/
&ELECTRONS
electron_maxstep = 300,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
efield_cart(1) = 1,
efield_cart(2) = 0,
efield_cart(3) = 0,
/
ATOMIC_SPECIES
N 14.00700 N.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
N 5.122061326 3.999999675 4.000000376
N 4.000000000 4.000000000 4.000000000 0 0 0
K_POINTS automatic
1 1 1 0 0 0
------------------ Original ------------------
From: "Mostafa Youssef";<[email protected]>;
Date: Tue, Aug 8, 2017 11:44 PM
To: "pw_forum"<[email protected]>;
Subject: Re: [Pw_forum] SCF calculations for molecules in electric fieldsare
not converged
Dear Jibiao Li,
A field of 1 Ry a.u. is giant and atypical, so one should not be surprised do
not converge. Recall, 1 in Ry a.u.=36.3609*10^10 V/m.
I also noticed that you impose fixed occupations and then apply Gaussian
smearing. Those are in contradiction of each other. Apparently the code
enforces fixed occupations and ignores the smearing.
Mostafa
AUC, New Cairo, Egypt_______________________________________________
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