[Pw_forum] about the lambda and the int alpha2F

[Wei Zhou]

as far as I know the  lambda should equal integer vaule of alpha2F,
that is "int alpha2F"but in my case the lambda always larger than int
alpha2F,and another questions is;
I donnot know how to choose the "degaussq" in the input file of lambda.x
degaussq (THz):is  gaussian smearing for sum over q.


2011/3/29, Wei Zhou <zdw2000 at gmail.com>:
> first thank you for you reply.
> I calculate the lambla from the electron-phonon calculation similiar
> with the example 07, the lambda in fact should equal the int alpha2F,
> but in my case, it doesnot equal at tall, the lambda always large than
> int alpha2F
> the input file for lambla is as following
> #!/bin/sh
>  cat > lambda.in <<EOF
> 4.49  0.05000  1
> 24
> 0.0000000    0.0000000    0.0000000    0.0102041
> 0.0000000    0.0000000    0.1580773    0.0204082
> 0.0000000    0.0000000   -0.3161547    0.0102041
> 0.0000000    0.1649572    0.0000000    0.0612245
> 0.0000000    0.1649572    0.1580773    0.1224490
> 0.0000000    0.1649572   -0.3161547    0.0612245
> 0.0000000    0.3299144    0.0000000    0.0612245
> 0.0000000    0.3299144    0.1580773    0.1224490
> 0.0000000    0.3299144   -0.3161547    0.0612245
> 0.0000000    0.4948717    0.0000000    0.0612245
> 0.0000000    0.4948717    0.1580773    0.1224490
> 0.0000000    0.4948717   -0.3161547    0.0612245
> 0.1428571    0.2474358    0.0000000    0.0612245
> 0.1428571    0.2474358    0.1580773    0.1224490
> 0.1428571    0.2474358   -0.3161547    0.0612245
> 0.1428571    0.4123930    0.0000000    0.1224490
> 0.1428571    0.4123930    0.1580773    0.2448980
> 0.1428571    0.4123930   -0.3161547    0.1224490
> 0.1428571    0.5773503    0.0000000    0.0612245
> 0.1428571    0.5773503    0.1580773    0.1224490
> 0.1428571    0.5773503   -0.3161547    0.0612245
> 0.2857143    0.4948717    0.0000000    0.0612245
> 0.2857143    0.4948717    0.1580773    0.1224490
> 0.2857143    0.4948717   -0.3161547    0.0612245
> elph_1
> elph_2
> elph_3
> elph_4
> elph_5
> elph_6
> elph_7
> elph_8
> elph_9
> elph_10
> elph_11
> elph_12
> elph_13
> elph_14
> elph_15
> elph_16
> elph_17
> elph_18
> elph_19
> elph_20
> elph_21
> elph_22
> elph_23
> elph_24
> EOF
> ./lambda.x < lambda.in > lambda.out
>
>
> 2011/3/29, Eyvaz Isaev <eyvaz_isaev at yahoo.com>:
>> Hi,
>>
>> Have you tried matdyn.x to calculate \lambda?
>>
>> Can you please send me your input file for lambda.x?
>>
>>> but if I increase the degauss larger than 1
>>
>> In my experience, degauss up to 0.1 is sufficient to get converged
>> \lambda.
>> So,
>> there is no need for such kind HUGE degauss.
>>
>> Bests,
>> Eyvaz.
>>
>>
>> -------------------------------------------------------------------
>> Prof. Eyvaz Isaev,
>> Department of Physics, Chemistry, and Biology (IFM), Linkoping
>> University,
>> Sweden
>>
>> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
>> Russia,
>>
>> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>>
>>
>>
>> ----- Original Message ----
>> From: Wei Zhou <zdw2000 at gmail.com>
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Sent: Tue, March 29, 2011 1:14:22 AM
>> Subject: [Pw_forum] about the lambda and the int alpha2F
>>
>> dear users
>> I want to calculate the elelectron-phonon coupling, but I found the
>> lambda is always larger then int alpha2F, but if I increase the
>> degauss larger than 1, then the lambda can equal the int alpha2F, but
>> the degauss should be little than 1, so I fell puzzle, is there
>> something wrong with me ?
>> -- # degauss   lambda    int alpha2F  <log w>     N(Ef)
>>   0.010    0.832693    0.648345   122.705    8.265196
>>   0.020    0.829206    0.674542   123.132    8.626953
>>   0.030    0.934942    0.748056   124.828   10.124415
>>   0.040    0.992269    0.788636   125.307   10.954579
>>   0.050    1.011396    0.801566   125.525   11.343069
>>   0.060    1.023042    0.810451   125.690   11.551418
>>   0.070    1.035084    0.820935   125.782   11.696555
>>   0.080    1.047341    0.832322   125.801   11.819719
>>   0.090    1.058079    0.842801   125.773   11.931143
>>   0.100    1.066089    0.851119   125.728   12.031502
>>
>> any help will be apprecialted
>> ZhouDawei
>> JiLin Universiyt ,ChangChun ,China
>> zdw2000 at gmail.com
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>
>
> --
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
>


-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com