The BFO.inso file will not work, because the X's should be replaced by a
number [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html
].
On 7/12/2015 8:21 AM, Paresh Chandra Rout wrote:
First of all thank you for the helpful suggestion. According to your
advice I ran the *x lapwso -p -up -c *and got the following error
ERROR IN OPENING UNIT: 54
FILENAME:
* BFO.energydn*
STATUS: old FORM:formatted
OPEN FAILED
0.038u 0.031s 0:00.13 46.1%0+0k 2336+0io 8pf+0w
Again when I ran *x lapwso -p -dn -c ,* the error wasERROR IN OPENING
UNIT: 9
FILENAME:
./*BFO.vector*
STATUS: old FORM:unformatted
OPEN FAILED
0.036u 0.028s 0:00.07 71.4%0+0k 0+0io 0pf+0w
The above two files BFO.energydn and BFO.vector does not exist in
working Directory instead I have many files like
BFO.energydn_1, BFO.energydn_2 and BFO.vectordn BFO.vectorup etc ..
I have attached the case.inso file. In the mean while I am going
through your third suggestion. I will let you know as soon as the job
get finished.
Kind Regards
Paresh
On Sun, Jul 12, 2015 at 4:33 PM, Lyudmila Dobysheva <lyuk...@mail.ru
<mailto:lyuk...@mail.ru>> wrote:
On 12.07.2015 12:31, Paresh Chandra Rout wrote:
And I have also attached some files of my system .
Still: > Gavin Abo > The given information is not enough to help.
1) File case.inso is under greatest suspicion, check and send it.
2) make in terminal
x lapwso -p -up -c
Check the output, it should be more clear.
3) Try to make a cycle in a sequential mode, not parallel (the
diagnostic is usually more informative). For this you can
temporarily decrease number of k-points.
Some comment to your struct file, formally it looks o'k, but in
xcrysden the structure seems not nice. Though, there are many
wonders in nature...
Best regards
Lyudmila Dobysheva
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