From owner-chemistry@ccl.net Tue Sep 3 12:21:00 2019 From: "Nikhil Maroli scinikhil\a/gmail.com" To: CCL Subject: CCL:G: Structure breaks even after started with correct bond length Message-Id: <-53823-190903103423-16819-s7+WoDWt1ZmoLwJORpTQSw_._server.ccl.net> X-Original-From: "Nikhil Maroli" Date: Tue, 3 Sep 2019 10:34:21 -0400 Sent to CCL by: "Nikhil Maroli" [scinikhil(0)gmail.com] Dear all users and experts, I have modelled cubic structure Cs based quantum dot (perovskite) with correct bond length between Cs-Br and Pb-Br atoms.After few steps of optimisation the bond length increases and structure is completely broken. I am using Gaussian 09 and started with HF (planned to do B3LYP). can anyone help me to solve the issue. From owner-chemistry@ccl.net Tue Sep 3 12:56:00 2019 From: "Nikhil Maroli scinikhil::gmail.com" To: CCL Subject: CCL: Optimal workstation confuguration Message-Id: <-53824-190903105509-17797-tgcPs67quQpsv+1k6xuA2w{=}server.ccl.net> X-Original-From: Nikhil Maroli Content-Type: multipart/alternative; boundary="00000000000002750e0591a746ee" Date: Tue, 3 Sep 2019 20:24:33 +0530 MIME-Version: 1.0 Sent to CCL by: Nikhil Maroli [scinikhil]^[gmail.com] --00000000000002750e0591a746ee Content-Type: text/plain; charset="UTF-8" There is no such optimal system, the key idea for quantum chemistry calculation is Processor with the highest core and speed maximum RAM you can get A solid-state drive will be better than normal Graphics card 4 GB is sufficient MD simulations A good GPU Card will be nice SSD is not necessary Currently Q-chemistry calculations supports GPU so depends on your plan you can opt combination of all these. On Thu, Aug 29, 2019 at 9:05 PM Sherin Alfalah shireenfalah,hotmail.com < owner-chemistry/a\ccl.net> wrote: > > Sent to CCL by: "Sherin Alfalah" [shireenfalah!^!hotmail.com] > Dear CCL users, > > I wonder what is the optimal configuration for a workstation for efficient > simulations using > SCM package (including ADF and reaxFF), Quantum Espresso and VASP. I have > a budget of > 8000$. > > Your advice is highly appreciated. > > Kind regards, > > Sherin Alfalah> > > -- Regards, Nikhil Maroli --00000000000002750e0591a746ee Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
There is no such optimal system, the key idea for quantum = chemistry calculation is

Processor with the highest core= and speed
maximum RAM you can get
A solid-state drive = will be better than normal
Graphics card 4 GB is sufficient=C2=A0=

MD simulations

A good GP= U Card will be nice

SSD is not necessary

Currently=C2=A0Q-chemistry calculations=C2=A0supports GPU s= o depends on your plan you can opt combination of all these.
On Thu, A= ug 29, 2019 at 9:05 PM Sherin Alfalah shireenfalah,hotmail.com <owner= -chemistry/a\ccl.net> wrote:

Sent to CCL by: "Sherin=C2=A0 Alfalah" [shireenfalah!^!hotmail.com]<= br> Dear CCL users,

I wonder what is the optimal configuration for a workstation for efficient = simulations using=C2=A0
SCM package (including ADF and reaxFF), Quantum Espresso and VASP. I have a= budget of
8000$.

Your advice is highly appreciated.

Kind regards,

Sherin Alfalah



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--
Rega= rds,
Nikhil Maroli

--00000000000002750e0591a746ee-- From owner-chemistry@ccl.net Tue Sep 3 17:49:01 2019 From: "Salter-Duke, Brian James - brian.james.duke]*[gmail.com" To: CCL Subject: CCL:G: Structure breaks even after started with correct bond length Message-Id: <-53825-190903172819-32675-BvpggKL5htFVxq+xTpCobw[A]server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Wed, 4 Sep 2019 07:28:07 +1000 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke,,gmail.com] Well, HF is a pretty poor approximation and maybe it does fall apart at HF. Try DFT but use somehting better than the old B3LYP, and then try MP2. On Tue, Sep 03, 2019 at 10:34:21AM -0400, Nikhil Maroli scinikhila/gmail.com wrote: > > Sent to CCL by: "Nikhil Maroli" [scinikhil(0)gmail.com] > Dear all users and experts, > > I have modelled cubic structure Cs based quantum dot (perovskite) with > correct bond length between Cs-Br and Pb-Br atoms.After few steps of > optimisation the bond length increases and structure is completely broken. > I am using Gaussian 09 and started with HF (planned to do B3LYP). can > anyone help me to solve the issue.> -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke^^monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia