[Wien] i/O BUFFER CASE.HELP032

[Stefaan Cottenier]

First thing to try: are the default ESEPER0 and ESEPERMIN (2nd line of 
case.in2, UG p. 89) suitable for your case? Plot your DOS and verify.

Stefaan

> Dear all,
>
> i have performed a calculation successfully, and in order to get 
> better linearization energy and LOs, i performed another calculation 
> with the switch -in1new 3 , but an error happened after several scfs. 
> the massege is listed bellow:
>
> Input/Output Error 148: Invalid character
>
> In Procedure: outp
> At Line: 179
>
> Statement: Formatted READ
> Unit: 1002
> Connected To: ./Fe2Ge3-auto.help032
> Form: Formatted
> Access: Sequential
> Records Read : 1348
> Records Written: 0
>
> Current I/O Buffer:
>
> L= 0 47.26906 ********** 27228.082********************-27308.101
> !
>
>
> End of diagnostics
>
> and i checked the help032 file. it is true that from line 1348 a 
> special line with *********** appear every 15 lines as shown bellow:
>
> BAND# 84 E= -1.06620 WEIGHT= 0.0188902
> L= 0 0.00005 7.573 0.010 7.557 -7.560 -0.010
> L= 1 0.00561 0.005 0.000 0.000 0.000 0.000
> PX: 0.00003 0.000 0.000 0.000 0.000 0.000
> PY: 0.00017 0.000 0.000 0.000 0.000 0.000
> PZ: 0.00541 0.005 0.000 0.000 0.000 0.000
> L= 2 0.00083 0.054 0.002 0.068 -0.059 -0.002
> DZ2: 0.00000 0.002 0.000 0.002 -0.002 0.000
> DX2Y2: 0.00001 0.001 0.000 0.001 -0.001 0.000
> DXY: 0.00010 0.001 0.000 0.001 -0.001 0.000
> DXZ: 0.00014 0.008 0.000 0.010 -0.008 0.000
> DYZ: 0.00058 0.042 0.001 0.054 -0.047 -0.002
> L= 3 0.00195 0.002 0.000 0.000 0.000 0.000
> L= 4 0.00007 0.000 0.000 0.000 0.000 0.000
> L= 5 0.00011 0.000 0.000 0.000 0.000 0.000
> L= 6 0.00009 0.000 0.000 0.000 0.000 0.000
> BAND# 85 E= -0.77038 WEIGHT= 0.0188902
> L= 0 47.26906 ********** 27228.082********************-27308.101
> L= 1 0.00002 0.000 0.000 0.000 0.000 0.000
> PX: 0.00000 0.000 0.000 0.000 0.000 0.000
> PY: 0.00000 0.000 0.000 0.000 0.000 0.000
> PZ: 0.00001 0.000 0.000 0.000 0.000 0.000
> L= 2 0.00396 10.322 0.495 10.455 -10.143 -0.491
> DZ2: 0.00354 10.114 0.485 10.235 -9.935 -0.481
> DX2Y2: 0.00041 0.137 0.007 0.147 -0.139 -0.007
> DXY: 0.00000 0.016 0.001 0.016 -0.015 -0.001
> DXZ: 0.00000 0.021 0.001 0.021 -0.021 -0.001
> DYZ: 0.00000 0.034 0.002 0.035 -0.034 -0.002
> L= 3 0.00068 0.000 0.000 0.000 0.000 0.000
> L= 4 0.00157 0.001 0.000 0.000 0.000 0.000
> L= 5 0.00064 0.001 0.000 0.000 0.000 0.000
> L= 6 0.00146 0.001 0.000 0.000 0.000 0.000
>
> so, what is the matter?
>
> thank you in advance.
>
> best regards,
>
> wane
>
> _________________________________________________________________
> 与联机的朋友进行交流，请使用 MSN Messenger: http://messenger.msn.com/cn
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm