[Pw_forum] Pw_forum Digest, Vol 65, Issue 27

[Thaneshwor Kaloni]

Dear Mahdi,

I think you need to increase
 etot_conv_thr = 1.0E-5
 forc_conv_thr = 1.0D-4 ,
and see whether it works.
Another thing vc-relax is not a proper may with
electric field, I guess so use relax only.

Kaloni



> Today's Topics:
>
>    1. error with lelfield calculation (Mahdi Faghih nasiri)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 10 Nov 2012 10:43:51 -0800 (PST)
> From: Mahdi Faghih nasiri <mahdi_fn109 at yahoo.com>
> Subject: [Pw_forum] error with lelfield calculation
> To: Pwscf <pw_forum at pwscf.org>
> Message-ID:
>         <1352573031.47704.YahooMailNeo at web43134.mail.sp1.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear pwscf users,
> I'm now working the efield calculations.
> (using version 4.2.1)
> But in the process of calculation, my calculation stopped without error
> and before reach JOB DONE:
>
> ???? Expectation value of exp(iGx):
> ?(-1.311108049268111E-002,2.553205397415558E-002)? 0.866025556960993????
> ???? Electronic Dipole per cell (Ry a.u.)?? 3.74622314107073????
> ???? Ionic Dipole per cell (Ry a.u.)?? 30.9765335668615????
> ? error: translated G=? 0.000000000000000E+000? 0.000000000000000E+000
> ?-0.166625089238725?????? with crystal coordinates?????????? 0?????????? 0
> ????????? -1? corresponds to ng=?????????? 2? but G(ng)=
> -1.219317468251229E-006
> ? 7.034544627257288E-007 -0.166625089250614????
> ? probably because G_par is NOT a reciprocal lattice vector
> ? Possible choices as smallest? G_par:
> ? i=?????????? 1??? G=? 0.000000000000000E+000? 0.000000000000000E+000
> 0.00E+00
> ? i=?????????? 2??? G= -1.219317468251229E-006? 7.034544627257288E-007
> -0.166625089
> ? i=?????????? 3??? G=? 1.219317468251229E-006 -7.034544627257288E-007
> 0.166625089
> ? i=?????????? 4??? G= -2.438634936502458E-006? 1.406908925451458E-006
> -0.333250179
> .
> .
> .
> ? i=????????? 48??? G=? 1.950907949201967E-005 -1.125527140361166E-005
> 2.666001428
> ? i=????????? 49??? G= -9.136384412797279E-006?? 2.30940629590281????
> -1.333010461
> ? i=????????? 50??? G=? 1.037269507922239E-005?? 2.30939504063141????
>
>
>
> in
> ???? Expectation value of exp(iGx):
>
>
>
> This is my input file:
>
>
> ?&CONTROL
> ???????????????? calculation = 'vc-relax' ,
> ??????????????? restart_mode = 'from_scratch' ,
> ??????????????? etot_conv_thr = 1.0E-8? ,
> ?????????????? forc_conv_thr = 1.0D-8 ,
> ?????????????? lelfield=.true.,
> ?????????????? nberrycyc=3,
> ???????????????? outdir='/root/Desktop/QE/out/meidan',
> ???????????????? pseudo_dir = '/root/Desktop/QE/ps',?????????
> ??????????????? tprnfor?? = .true.
> ??????????????? tstress = .true.
> ?/
> ?&SYSTEM
> ?????????????????????? ibrav = 4,
> ??????????????????? celldm(1) = 4.698537095 ,
> ??????????????????? celldm(3) = 6 ,
> ???????????????????????? nat = 4,
> ??????????????????????? ntyp = 3,
> ????????????????????? ecutwfc = 40 ,
> ???????????????????? ecutrho = 400 ,???????????????????????????????
> ?/
> ?&ELECTRONS
> ??? diagonalization='david',
> ??? conv_thr =? 1.0d-8,
> ??? mixing_beta = 0.5,
> ??? startingwfc='random',
> ??? efield_cart(1)=0.d0,
> ??? efield_cart(2)=0.d0,
> ??? efield_cart(3)=0.001d0,
> ??????????????
> ?/
> &IONS
> ???????????????? ion_dynamics= 'damp'
> ??????????????????
> /
> ?&CELL
> ?? cell_dynamics = 'damp-w' ,
> ?? cell_factor = 2
> ?/
> ATOMIC_SPECIES
> B??? 10.811???? B.pw91-n-van_ak.UPF
> N??? 14.00674?? N.pw91-van_ak.UPF
> H??? 1.00794??? H.pw91-van_ak.UPF
> ATOMIC_POSITIONS (angstrom)
> B??????? 1.255733397?? 0.724999963?? 7.4579879308935
> N?????? -0.000003397?? 1.450000037?? 7.4579879308935
> H??????? 1.255733397?? 0.724999963?? 8.5579879308935
> H?????? -0.000003397?? 1.450000037?? 8.5579879308935
> K_POINTS {automatic}
> 10 10 1?? 0? 0? 0
>
>
>
> What is wrong?
> any help will be appreciate
>
>
>
> ?
> Mahdi Faghih nasiri
> MSC,
>
>
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