Dear,
All,
i am trying to do some TDDFPT calculations with K-point algorithm. I did
comment the line ''IF ( .NOT. gamma_only ) && CALL errore(' iosys', 'k-point
algorithm is not tested yet',1)" in espresso/TDDFPT/src/lr_readin.f90 as was
suggested by "Iurii Timrov". K point algorithm is
Dear Sajid Ali,
I made a test using QE-5.3.0 (the latest release) and QE-5.2.0 (the one
which you use apparently) for the example TDDFPT/Examples/CH4 using the
general k-points implementation of TDDFPT. My calculations didn't crash
(neither in serial nor in parallel). Could you repeat these tes
hysical Sciences
University of Technology, Sydney
Australia
From: Iurii Timrov
Sent: 15 January 2016 17:10
To: PWSCF Forum
Cc: Sajid Ali
Subject: Re: [Pw_forum] "Lanczos.x with k-point algorithm"
Dear Sajid Ali,
I made a test using QE-5.3.0
; outdir = './',
> restart=.false.,
> restart_step=500
> /
> &lr_control
> itermax = 500,
> ipol = 1,
> /
> [ &lr_post
> epsil = 0.0004d0
> ]
> /"
>
The input for the turbo_lanczos.x code seems to be fine.
> SAJID ALI
SAJID ALI
Cell#+61449764974
Ph.D. Scholar
School of Mathematical and Physical Sciences
University of Technology, Sydney
Australia
From: Iurii Timrov
Sent: 16 January 2016 14:01
To: Sajid Ali
Cc: PWSCF Forum
Subject: Re: [Pw_forum] "Lanczos.x with k-
densed Matter Sector
Via Bonomea n. 265,
Trieste 34151, Italy
>
> From: Iurii Timrov
> Sent: 16 January 2016 14:01
> To: Sajid Ali
> Cc: PWSCF Forum
> Subject: Re: [Pw_forum] "Lanczos.x with k-point algorithm"
>
> Dear Sajid Ali,
>
> Why do you use now QE-5.2
Ali
Cc: PWSCF Forum
Subject: Re: [Pw_forum] "Lanczos.x with k-point algorithm"
Dear Sajid Ali,
On 2016-01-17 00:40, Sajid Ali wrote:
> Dear,
> Iurii Timrov
> I have tried using QE-5.5.0 for both SCF and TDDFPT
This version does not exist...
> But i recieived
>
Subject: Re: [Pw_forum] "Lanczos.x with k-point algorithm"
Dear,
Iurii Timrov
i am Sorry, It was a typo, i meant QE-5.3.0.
SAJID ALI
Cell#+61449764974
Ph.D. Scholar
School of Mathematical and Physical Sciences
University of Technology, Sydney
Australia
___
NaN NaN
> NaN NaN
>
>
>
> SAJID ALI
> Cell#+61449764974
> Ph.D. Scholar
> School of Mathematical and Physical Sciences
> University of Technology, Sydney
> Australia
>
>
>
>
27;,
eign_file = 'BN.eigen',
/
Cheers
SAJID ALI
Cell#+61449764974
Ph.D. Scholar
School of Mathematical and Physical Sciences
University of Technology, Sydney
Australia
From: Iurii Timrov
Sent: 22 January 2016 14:01
To: Sajid Ali
Cc: PWSC
czos.x with k-point algorithm". It is better to write a new question
to the pw_forum with the appropriate subject. This would help for other
users to perform search on the pw_forum in the future.
HTH
Best regards,
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
SISSA - International School f
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