[Pw_forum] problem about the calculation of the Raman tensor
li yan
liyanpcl at yahoo.com.cn
Tue Mar 28 14:11:35 CEST 2006
dear all,
I calcultated the Raman tensor using the pwscf version 3.0. The scf part run correctly. But the the running of the ph.x will stop unexpectedly. The fowllowing part is the ph.out.
Program PHONON v.3.0 starts ...
Today is 26Mar2006 at 0:46:20
Ultrasoft (Vanderbilt) Pseudopotentials
Reading file SnO.save ... only dimensions
read complete
Reading file SnO.save ... all except wavefuctions
read complete
nbndx = 10 nbnd = 10 natomwfc = 64 npwx = 9600
nelec = 20.00 nkb = 52 ngl = 4494
WRITING PATTERNS TO FILE drho.pat
phonons of SnO at Gamma
........................
.........................
........................
Dielectric constant from finite-differences
( 9.668658880 0.000000000 0.000000000 )
( 0.000000000 9.668658880 0.000000000 )
( 0.000000000 0.000000000 6.794783712 )
Electro-optic tensor is defined as
the derivative of the dielectric tensor
with respect to one electric field
units are Rydberg a.u.
to obtain the static chi^2 multiply by 1/2
to convert to pm/Volt multiply per 2.7502
Electro-optic tensor in cartesian axis:
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
( 0.000000000 0.000000000 0.000000000 )
Computing Second order response
iter # 1 av.it.: 13.9
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.476E-02 "
It stopped here without any error warning.
So I the change parameters such as tr2_ph, kpoints and ecut to the lower limitition. It run correctly. But "Electro-optic tensor in cartesian axis" is the same as above. So please help me with this.
ps: the phonon frequencies at Gama point can be calculated freely.
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