I don't see the case.struct attached and all the input/output of init_lapw up to dstart. So I can only guess that the error is likely caused by a problem with your case.struct [1-3].

[1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10795.html [2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12703.html [3] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07603.html

On 5/2/2016 8:02 AM, shamik chakrabarti wrote:
Dear wien2k users,

I have tried to simulate force optimization of a spinel cubic compound. Prior to this volume optimization has been run & without getting any error. However, while the volume optimized struct file (just changes the lattice parameter to the newly optimized parameter & kept every other things intact) was used in initilization, during 'dstart' the following error appears,

forrtl: severe (24): end-of-file during read, unit 81, file /home/wien2k/Desktop/Wien_Computations/Aditya/MNT_f/MNT_f.rsp

Image PC                Routine            Line Source

dstart 0000000000456786  Unknown               Unknown  Unknown

dstart 000000000040F74E  init_                     132  init.F

dstart 000000000040E4B1  MAIN__                     15  dstart.F

dstart 0000000000403A36  Unknown               Unknown  Unknown

libc.so.6 0000003FE5E1ED5D  Unknown               Unknown  Unknown

dstart 0000000000403929  Unknown               Unknown  Unknown

0.006u 0.003s 0:00.04 0.0%           0+0k 0+32io 0pf+0w

error: command /home/wien2k/Wien2k_5_7_2015/WIEN2k/dstart dstart.def failed

It appears that there is some problem in case.rsp file.

Any response in this regard is highly appreciated.

Thanks in advance.

with regards,

Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
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