[QE-users] electric field

[Sabike Ghasemi]

thank you. 
how ever, what do i set for occupation? 


From: "Stefano Baroni" <baroni at sissa.it> 
To: "Quantum Espresso users Forum" <users at lists.quantum-espresso.org> 
Sent: Sunday, September 16, 2018 4:40:16 PM 
Subject: Re: [QE-users] electric field 

that’s because macroscopic polarization is a property of insulators ... SB 

___ 
Stefano Baroni, Trieste -- [ http://stefano.baroni.me/ | http://stefano.baroni.me ] 

On 16 Sep 2018, at 10:42, Sabike Ghasemi < [ mailto:s.ghasemi at du.ac.ir | s.ghasemi at du.ac.ir ] > wrote: 




thank you for reply, 
but when ocupation = smearing then i face wiht an error: 
Berry Phase/electric fields only for insulators! 


From: "Stefano Baroni" < [ mailto:baroni at sissa.it | baroni at sissa.it ] > 
To: "Quantum Espresso users Forum" < [ mailto:users at lists.quantum-espresso.org | users at lists.quantum-espresso.org ] > 
Sent: Saturday, urself September 15, 2018 12:10:26 PM 
Subject: Re: [QE-users] electric field 

Not sure, but it seems to me that “occupations=‘fixed’” makes the code assume that the system is an insulator, so that it does not search any Fermi energy. That keyword is somewhat clashing with the “degauss” and “smearing” keywords. Do not know exactly what the code does in this case, but there is something you have to clean up in your input file and, possibly, in your understanding of the code. Also, we usually love to see the name and affiliation of those who post to this forum. Best wishes — Stefano B 


BQ_BEGIN

On 15 Sep 2018, at 01:21, Sabike Ghasemi < [ mailto:s.ghasemi at du.ac.ir | s.ghasemi at du.ac.ir ] > wrote: 

hello 
i want to apply electric field to bilayer graphene. i am confused why do not have my output fermi energy? 
input is : 

&CONTROL 
calculation = 'scf' , 
restart_mode = 'from_scratch' , 
wf_collect = .true. , 
outdir = './out' , 
wfcdir = './out' , 
pseudo_dir = './' , 
verbosity = 'high' , 
etot_conv_thr = 1.0D-6 , 
forc_conv_thr = 1.0D-2 , 
tstress = .true. , 
tprnfor = .true. , 
lelfield=.true., 
nberrycyc=3 , 
gdir=3 , 
nppstr=1 , 
/ 
&SYSTEM 
ibrav = 4, 
celldm(1) = 4.511848446, 
celldm(3) = 9.462870616, 
nat = 4, 
ntyp = 1, 
ecutwfc = 30 , 
ecutrho = 180 , 
input_dft = 'vdW-DF' , 
occupations = 'fixed' , 
degauss = 0.02 , 
smearing = 'methfessel-paxton' , 

/ 
&ELECTRONS 
electron_maxstep = 200, 
conv_thr = 1.0D-6 , 
startingwfc = 'atomic+random' , 
mixing_beta = 0.3 , 
diagonalization = 'cg' , 
efield_cart(1) = 0.d0, 
efield_cart(2) = 0.d0, 
efield_cart(3) = 0.019447d0, 
/ 

ATOMIC_SPECIES 
C 12.00000 C.blyp-mt.UPF 
ATOMIC_POSITIONS (crystal) 
C 0.333333330 0.666666660 0.572649573 
C 1.000000000 0.000000000 0.572649573 
C 0.666666660 0.333333330 0.427350427 
C 1.000000000 0.000000000 0.427350427 
K_POINTS automatic 
12 12 1 0 0 0 

please help me. 
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Stefano Baroni - Trieste — [ http://stefano.baroni.me/ | http://stefano.baroni.me ] 





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