TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: tayed on December 01, 2011, 03:50:18 PM

Title: How can i read SCF vector
Post by: tayed on December 01, 2011, 03:50:18 PM

 Hi,
I have doing a ridft calculation with C2v symmetry, the next step  was to change the symmetry to C1

and i ask define to read the old data by using the command: use control

the problem when i run again ridft with C1 symmetry i have this  error message:

could not find irrep label a        in line :
 1  a1     eigenvalue=-.20937231985167D+02   nsaos=119
 quit: process                      0  failing ...
 MODTRACE: no modules on stack

 fatal error in ridft.
 ridft ended abnormally

What's wrong? which command can i use to read the old information after changing the symmetry.

Thanks for your healp

Title: Re: How can i read SCF vector
Post by: uwe on December 02, 2011, 11:57:11 AM

Hi,

the only thing you have to take care of is to prepare the input for the next run in an own directory. You can not use the control file you are just working on in define!

If you are in the directory of your finished C2v job, do:

cpc c1
cd c1
define
[...]
use ../control
[...]

Regards,

Uwe

Title: Re: How can i read SCF vector
Post by: tayed on December 02, 2011, 03:39:23 PM

Thanks for help, if i use: "uhfuse -s c1" in order to transfor my scf orbital guess form c2v symmetry to c1 it's correct ?

Regards   

Title: Re: How can i read SCF vector
Post by: Sam483 on November 02, 2012, 03:02:01 PM

Hi everyone,

Stupid question maybe, but I want to use SCF vectors from a former calculation and when I want to do the "use" command in my new directory, I obtain the following:

LENGTH OF FULL FILE NAME FOR FILE H INCLUDING
 PATH NAME
  improper data block $basis  encountered !

 BASIS SET DATA IN FILE <path>/control ARE INCONSISTENT !
 COMMAND WILL BE IGNORED !

I don't understand why cause I use the same basis set that I used before and the "inconsistent" word bothers me I confess!

If you guys are an idea, I get it with pleasure,
Thanks in advance,

Cheers,

Sam483

Title: Re: How can i read SCF vector
Post by: Arnim on November 05, 2012, 04:05:34 PM

Hello Sam,

it looks as if the path can not be read properly. Maybe it is too long or you used some special characters or spaces.

Cheers,

Arnim

Title: Re: How can i read SCF vector
Post by: Sam483 on November 05, 2012, 04:29:40 PM

Ok I try a new way to see if it changes anything and I let you know!

Thanks again,

Cheers,

Sam483

Title: Re: How can i read SCF vector
Post by: Sam483 on November 06, 2012, 10:59:14 AM

Indeed, the way seemed too long, cause it's a new error which appears now:

  sao summary :
   irrep      number of sao's referring to
                old basis    new basis
    a             759          759
  missing closed shell occupation number declaration

 OCCUPATION NUMBER OR ROOTHAAN ROHF PARAMETER ERROR !
 COMMAND WILL BE IGNORED.

I don't understand cause the "use command" should just take the previous data to construct a new SCF vector, right? So as it's the same molecule, I don't understand why there is a problem about closed shell occupation number!

If you could help me again, it'll be great  :)
Thanks in advance,

Cheers,

Sam483