[Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-14 Thread Sajid Ali
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

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-15 Thread Iurii Timrov
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

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-15 Thread Sajid Ali
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

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-16 Thread Iurii Timrov
; 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

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-16 Thread 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-

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-17 Thread Iurii Timrov
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

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-17 Thread Sajid Ali
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 >

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-21 Thread Sajid Ali
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 ___

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-22 Thread Iurii Timrov
NaN NaN > NaN NaN > > > > SAJID ALI > Cell#+61449764974 > Ph.D. Scholar > School of Mathematical and Physical Sciences > University of Technology, Sydney > Australia > > > >

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-22 Thread Sajid Ali
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

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

2016-01-25 Thread Iurii Timrov
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