From owner-chemistry@ccl.net Wed May 24 04:23:00 2017 From: "Igors Mihailovs igorsm ~~ cfi.lu.lv" To: CCL Subject: CCL:G: gaussian calculation Message-Id: <-52811-170524022138-18082-AQM8xQq2kzV6k2+NjhUjfw##server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary="------------E5CCDDCFB22E25374527AAE0" Date: Wed, 24 May 2017 09:23:07 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm(0)cfi.lu.lv] This is a multi-part message in MIME format. --------------E5CCDDCFB22E25374527AAE0 Content-Type: text/plain; charset=windows-1252; format=flowed Content-Transfer-Encoding: 7bit Dear Martina Cizkova, It's just there is no free disk space left. You should delete some unneeded files, e.g., old RWFs or checkpoints from Your Scratch directory. Regards, Igors Mihailovs Engineer/PhD student ISSP UL On 23/05/17 14:46, Martina Cizkova martina.cizkova()ens.fr wrote: > Sent to CCL by: "Martina Cizkova" [martina.cizkova^^^ens.fr] > Hello, I calculated monocationic rhodamine-ferrocene derivative on Gaussian09 with this: > > %nprocshared=4 > %mem=16000MB > %chk=rh_fc_opt13.chk > # opt b3lyp/6-31+g(d,p) nosymm scf=(xqc,maxcycle=3000) formcheck int(grid=ultrafine) > > rh_fc_opt13 > > 1 1 > > It finished without any problem and I wanted to calculated monooxidized derivative with previously optimized geometry and this: > > %nprocshared=4 > %mem=16000MB > %chk=rh_fc_rad_opt13.chk > # opt b3lyp/6-31+g(d,p) nosymm formcheck int=grid=ultrafine > scf=(xqc,maxcycle=3000) > > rh_fc_rad_opt13 > > 0 2 > > Unfortunately it failed with this: > Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 > Erroneous write. Write 3837952 instead of 6325224. > fd = 4 > orig len = 6325224 left = 6325224 > g_write > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > > I do not know how to fix it? Can you help me with it? > > Martina Cizkova > martina.cizkova|,|ens.fr --------------E5CCDDCFB22E25374527AAE0 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: 7bit Dear Martina Cizkova,

It's just there is no free disk space left. You should delete some unneeded files, e.g., old RWFs or checkpoints from Your Scratch directory.

Regards,
Igors Mihailovs
Engineer/PhD student
ISSP UL

On 23/05/17 14:46, Martina Cizkova martina.cizkova()ens.fr wrote:
Sent to CCL by: "Martina  Cizkova" [martina.cizkova^^^ens.fr]
Hello, I calculated monocationic rhodamine-ferrocene derivative on Gaussian09 with this:

%nprocshared=4
%mem=16000MB
%chk=rh_fc_opt13.chk
# opt b3lyp/6-31+g(d,p) nosymm scf=(xqc,maxcycle=3000) formcheck int(grid=ultrafine)

rh_fc_opt13

1 1

It finished without any problem and I wanted to calculated monooxidized derivative with previously optimized geometry and this:

%nprocshared=4
%mem=16000MB
%chk=rh_fc_rad_opt13.chk
# opt b3lyp/6-31+g(d,p) nosymm formcheck int=grid=ultrafine
scf=(xqc,maxcycle=3000)

rh_fc_rad_opt13

0 2

Unfortunately it failed with this:
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Erroneous write. Write 3837952 instead of 6325224.
fd = 4
orig len = 6325224 left = 6325224
g_write
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

I do not know how to fix it? Can you help me with it?

Martina Cizkova
martina.cizkova|,|ens.fr
--------------E5CCDDCFB22E25374527AAE0--