Re: [Wien] dstart error in wien2k ver21_1

[Ashwani Kumar]

Hi,
   Problem resolved.
There was configuration issues. Thanks Dr. L. Marks

Thanks,
A. kumar

On Thu, Sep 2, 2021 at 10:24 PM Laurence Marks 
wrote:

> Please read!
>
> The message says that you cannot ssh to the same machine. This is a setup
> issue. Without more information (.machines file) nobody can help; they
> probably cannot help with the information as this is 99% probability an
> issue of your OS setup, not Wien2k.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Thu, Sep 2, 2021, 11:47 Ashwani Kumar  wrote:
>
>> Hello everyone,
>> Recently, I have upgraded wien2k version (from ver19 to ver21) and OS
>> ( ubuntu 18.04 to 20.04 LTS). I have followed the procedure as described in
>> thread
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html
>> 
>> i am getting the error during initialization of the calculation for
>> dstart.
>>  " next is dstart
>> >   dstart  -p > & .mist (17:12:16)
>>  stop error"
>>
>> An empty "dstart.error" file is generated.
>>
>> When dstart program is called individually with and without -p switch,
>> these are results.
>> ser@user:~/WIEN2k/STO$ x dstart -p
>> starting parallel dstart at Thursday 02 September 2021 05:22:41 PM IST
>>  .machine0 : 1 processors
>> running dstart remotely on localhost
>> ssh: connect to host localhost port 22: Connection refused
>> 0.053u 0.020s 0:00.07 100.0% 0+0k 0+48io 0pf+0w
>> error: command   /apps/code/wien2k/dstartpara dstart.def   failed
>> user@user:~/WIEN2k/STO$ x dstart
>> STOP DSTART ENDS
>> 1.659u 0.287s 0:00.45 428.8% 0+0k 0+600io 0pf+0w
>>
>>  dstart without -p executes successfully. With -p switch, def failed.
>> Please help how to solve this.
>>
>> Regards,
>> A. kumar
>> ___
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>>
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>>
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Re: [Wien] dstart error in wien2k ver21_1

[Laurence Marks]

For dstart -p you must have an entry in the .machines file, please read the
UG.

On Thu, Sep 2, 2021 at 12:30 PM Ashwani Kumar  wrote:

> Ok, i will check the setup. Thanks.
> Settings in *.machine file is
> 1: localhost
> 1:localhost
> granularity:1
> extrafine:1
>
> System: intel xeon W processor, 12 cores (single processor), 64 gb ram.
>
> Regards,
> A. kumar
>
>
> On Thu, Sep 2, 2021 at 10:24 PM Laurence Marks 
> wrote:
>
>> Please read!
>>
>> The message says that you cannot ssh to the same machine. This is a setup
>> issue. Without more information (.machines file) nobody can help; they
>> probably cannot help with the information as this is 99% probability an
>> issue of your OS setup, not Wien2k.
>>
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Györgyi
>> www.numis.northwestern.edu
>>
>> On Thu, Sep 2, 2021, 11:47 Ashwani Kumar  wrote:
>>
>>> Hello everyone,
>>> Recently, I have upgraded wien2k version (from ver19 to ver21) and
>>> OS ( ubuntu 18.04 to 20.04 LTS). I have followed the procedure as described
>>> in thread
>>>
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html
>>> 
>>> i am getting the error during initialization of the calculation for
>>> dstart.
>>>  " next is dstart
>>> >   dstart  -p > & .mist (17:12:16)
>>>  stop error"
>>>
>>> An empty "dstart.error" file is generated.
>>>
>>> When dstart program is called individually with and without -p switch,
>>> these are results.
>>> ser@user:~/WIEN2k/STO$ x dstart -p
>>> starting parallel dstart at Thursday 02 September 2021 05:22:41 PM IST
>>>  .machine0 : 1 processors
>>> running dstart remotely on localhost
>>> ssh: connect to host localhost port 22: Connection refused
>>> 0.053u 0.020s 0:00.07 100.0% 0+0k 0+48io 0pf+0w
>>> error: command   /apps/code/wien2k/dstartpara dstart.def   failed
>>> user@user:~/WIEN2k/STO$ x dstart
>>> STOP DSTART ENDS
>>> 1.659u 0.287s 0:00.45 428.8% 0+0k 0+600io 0pf+0w
>>>
>>>  dstart without -p executes successfully. With -p switch, def failed.
>>> Please help how to solve this.
>>>
>>> Regards,
>>> A. kumar
>>> ___
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>>> SEARCH the MAILING-LIST at:
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>>>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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Re: [Wien] dstart error in wien2k ver21_1

[Ashwani Kumar]

Ok, i will check the setup. Thanks.
Settings in *.machine file is
1: localhost
1:localhost
granularity:1
extrafine:1

System: intel xeon W processor, 12 cores (single processor), 64 gb ram.

Regards,
A. kumar


On Thu, Sep 2, 2021 at 10:24 PM Laurence Marks 
wrote:

> Please read!
>
> The message says that you cannot ssh to the same machine. This is a setup
> issue. Without more information (.machines file) nobody can help; they
> probably cannot help with the information as this is 99% probability an
> issue of your OS setup, not Wien2k.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Thu, Sep 2, 2021, 11:47 Ashwani Kumar  wrote:
>
>> Hello everyone,
>> Recently, I have upgraded wien2k version (from ver19 to ver21) and OS
>> ( ubuntu 18.04 to 20.04 LTS). I have followed the procedure as described in
>> thread
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html
>> 
>> i am getting the error during initialization of the calculation for
>> dstart.
>>  " next is dstart
>> >   dstart  -p > & .mist (17:12:16)
>>  stop error"
>>
>> An empty "dstart.error" file is generated.
>>
>> When dstart program is called individually with and without -p switch,
>> these are results.
>> ser@user:~/WIEN2k/STO$ x dstart -p
>> starting parallel dstart at Thursday 02 September 2021 05:22:41 PM IST
>>  .machine0 : 1 processors
>> running dstart remotely on localhost
>> ssh: connect to host localhost port 22: Connection refused
>> 0.053u 0.020s 0:00.07 100.0% 0+0k 0+48io 0pf+0w
>> error: command   /apps/code/wien2k/dstartpara dstart.def   failed
>> user@user:~/WIEN2k/STO$ x dstart
>> STOP DSTART ENDS
>> 1.659u 0.287s 0:00.45 428.8% 0+0k 0+600io 0pf+0w
>>
>>  dstart without -p executes successfully. With -p switch, def failed.
>> Please help how to solve this.
>>
>> Regards,
>> A. kumar
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!D_wAO6wPa7cjHnAwiMWnH6C8wQztOBnMgSLEGImbk2SdDOcKg4gG8Q4VObCqZudlbzXqhg$
>> SEARCH the MAILING-LIST at:
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>>
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Re: [Wien] dstart error in wien2k ver21_1

[Laurence Marks]

Please read!

The message says that you cannot ssh to the same machine. This is a setup
issue. Without more information (.machines file) nobody can help; they
probably cannot help with the information as this is 99% probability an
issue of your OS setup, not Wien2k.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Sep 2, 2021, 11:47 Ashwani Kumar  wrote:

> Hello everyone,
> Recently, I have upgraded wien2k version (from ver19 to ver21) and OS
> ( ubuntu 18.04 to 20.04 LTS). I have followed the procedure as described in
> thread
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html
> 
> i am getting the error during initialization of the calculation for
> dstart.
>  " next is dstart
> >   dstart  -p > & .mist (17:12:16)
>  stop error"
>
> An empty "dstart.error" file is generated.
>
> When dstart program is called individually with and without -p switch,
> these are results.
> ser@user:~/WIEN2k/STO$ x dstart -p
> starting parallel dstart at Thursday 02 September 2021 05:22:41 PM IST
>  .machine0 : 1 processors
> running dstart remotely on localhost
> ssh: connect to host localhost port 22: Connection refused
> 0.053u 0.020s 0:00.07 100.0% 0+0k 0+48io 0pf+0w
> error: command   /apps/code/wien2k/dstartpara dstart.def   failed
> user@user:~/WIEN2k/STO$ x dstart
> STOP DSTART ENDS
> 1.659u 0.287s 0:00.45 428.8% 0+0k 0+600io 0pf+0w
>
>  dstart without -p executes successfully. With -p switch, def failed.
> Please help how to solve this.
>
> Regards,
> A. kumar
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
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>
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[Wien] dstart error in wien2k ver21_1

[Ashwani Kumar]

Hello everyone,
Recently, I have upgraded wien2k version (from ver19 to ver21) and OS (
ubuntu 18.04 to 20.04 LTS). I have followed the procedure as described in
thread
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html
i am getting the error during initialization of the calculation for dstart.
 " next is dstart
>   dstart  -p > & .mist (17:12:16)
 stop error"

An empty "dstart.error" file is generated.

When dstart program is called individually with and without -p switch,
these are results.
ser@user:~/WIEN2k/STO$ x dstart -p
starting parallel dstart at Thursday 02 September 2021 05:22:41 PM IST
 .machine0 : 1 processors
running dstart remotely on localhost
ssh: connect to host localhost port 22: Connection refused
0.053u 0.020s 0:00.07 100.0% 0+0k 0+48io 0pf+0w
error: command   /apps/code/wien2k/dstartpara dstart.def   failed
user@user:~/WIEN2k/STO$ x dstart
STOP DSTART ENDS
1.659u 0.287s 0:00.45 428.8% 0+0k 0+600io 0pf+0w

 dstart without -p executes successfully. With -p switch, def failed.
Please help how to solve this.

Regards,
A. kumar
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Re: [Wien] dstart error when run 'init_lapw' from terminal

[Gavin Abo]

Good to hear that your problem seems to be solved.

If you use serial mode "x dstart -p" again and encounter a problem, 
below is possibly an error message improvement for dstartpara_lapw that 
one could try.  It's the dstartpara_lapw.patch at: 
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1


*Before Patch*

username@computername:~/wiendata/test$ rm test.rsp
username@computername:~/wiendata/test$ init_lapw -s dstart
 next is dstart
 next is dstart
>   dstart -c -p    (07:05:28) running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.0u 0.0s 0:00.02 0.0% 0+0k 0+56io 0pf+0w
error: command   /home/username/WIEN2k/dstartpara -c dstart.def failed
 n stop error n
username@computername:~/wiendata/test$ cat dstart.error
**  Error in Parallel dstart
**  dstart STOPPED at Sat Feb 24 07:05:28 MST 2018
**  check ERROR FILES!

*After Patch*

username@computername:~/wiendata/test$ cd $WIENROOT
username@computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/dstartpara_lapw.patch

...
username@computername:~/WIEN2k$ patch -b dstartpara_lapw 
dstartpara_lapw.patch

patching file dstartpara_lapw
username@computername:~/WIEN2k$ cd ~/wiendata/test
username@computername:~/wiendata/test$ init_lapw -s dstart
...
username@computername:~/wiendata/test$ cat dstart.error
**  Error in Parallel dstart
**  dstart STOPPED at Sat Feb 24 07:09:48 MST 2018
**  check ERROR FILES!
 'DSTART' - can't open unit: 81
 'DSTART' -    filename: test.rsp
 'DSTART' -  status: old  form: formatted

On 2/24/2018 4:06 AM, Hemza KHERIBOT wrote:

Thank you all.
I use 'init_lapw' and follow all steps. I verify that all necessary 
files for dstart are generated.


I follow Govin suggestion and fgenerate .machines file and execute 'x 
dstart -p' and I think it solved my problem
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Re: [Wien] dstart error when run 'init_lapw' from terminal

[Hemza KHERIBOT]

Thank you all.
I use 'init_lapw' and follow all steps. I verify that all necessary files
for dstart are generated.

I follow Govin suggestion and fgenerate .machines file and execute 'x
dstart -p' and I think it solved my problem

On 22 February 2018 at 03:15, Gavin Abo  wrote:

> The reason init_lapw uses "-p" for dstart is likely so that the program
> can autodetect whether or not dstart should run in serial or parallel mode.
>
> As shown below, you should see it runs dstart in serial mode just fine
> without or with "-p":
> username@computername:~/wien/test$ ls -l
> total 60
> -rwxr-xr-x 1 username group   185 Feb 21 11:17 test.in0
> -rwxr-xr-x 1 username group   634 Feb 21 11:17 test.in1c
> -rwxr-xr-x 1 username group   297 Feb 21 11:17 test.in2c
> -rwxr-xr-x 1 username group   282 Feb 21 11:17 test.inst
> -rwxr-xr-x 1 username group 37146 Feb 21 11:20 test.rsp
> -rwxr-xr-x 1 username group  2510 Feb 21 11:20 test.struct
> username@computername:~/wien/test$ x dstart
> DSTART ENDS
> 1.9u 0.0s 0:02.66 72.1% 0+0k 20040+504io 74pf+0w
> username@computername:~/wien/test$ x dstart -p
> running dstart in single mode <- This means it's actually running as just
> "x dstart", because it autodetected that there was no .machines with
> "dstart:".
> DSTART ENDS
> 1.9u 0.0s 0:01.91 100.0% 0+0k 40+512io 0pf+0w
>
> The error you have might be because one of the input files test.in0,
> test.in1(c), test.in2(c), test.rsp, or test.struct needed by dstart is
> missing.
>
> For example, purposely removing the test.rsp file seems to give the same
> error message:
>
> username@computername:~/wien/test$ rm test.rsp
> username@computername:~/wien/test$ x dstart -p
> running dstart in single mode
> DSTART - Error
> **  dstart crashed!
> cat: No match.
> 0.0u 0.0s 0:00.03 100.0% 0+0k 0+48io 0pf+0w
> error: command   /home/username/WIEN2k/dstartpara -c dstart.def   failed
>
> The test.rsp is recreated with lstart (as shown on page 35 in "Table 4.1:
> Input and output files of init programs" of the WIEN2k 17.1 UG [
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]):
>
> username@computername:~/wien/test$ x lstart
> username@computername:~/wien/test$ ls -l test.rsp
> -rw-r--r-- 1 username group 37146 Feb 21 19:14 test.rsp
>
> To run dstart in parallel mode, one needs a .machines file with a
> "dstart:" line:
>
> username@computername:~/wien/test$ echo "dstart: localhost localhost" >
> .machines
> username@computername:~/wien/test$ x dstart -p
> starting parallel dstart at Wed Feb 21 19:15:15 MST 2018 <- This means
> it's trying to run as "x dstart -p"
>  .machine0 : 2 processors
> [1] 2476
> [proxy:0:0@computername] HYDU_create_process
> (./utils/launch/launch.c:75): execvp error on file
> /home/username/WIEN2k/dstart_mpi (No such file or directory) <- Yes, it
> shows that parallel dstart did not run correctly on my system.  That is
> just because I purposely selected in siteconfig to not compile WIEN2k to
> use mpi.
> [proxy:0:0@computername] HYDU_create_process
> (./utils/launch/launch.c:75): execvp error on file
> /home/username/WIEN2k/dstart_mpi (No such file or directory)
> [1]Exit -1mpirun -np 2 /home/username/WIEN2k/dstart_mpi
> dstart.def >> .time00
> 0.0u 0.0s 0:01.28 10.1% 0+0k 2248+64io 6pf+0w
>
>
> On 2/21/2018 8:14 AM, Lyudmila Dobysheva wrote:
>
> 21.02.2018 17:55, Hemza KHERIBOT wrote:
>
> I'm testing with Wien2k tying to use terminal for initialization I always
> get this error:
>   next is dstart
>  >   dstart  -p  (14:44:25) running dstart in single mode
> STOP DSTART - Error
> **  dstart crashed!
> cat: No match.
> 0.032u 0.002s 0:00.05 60.0% 0+0k 0+40io 0pf+0w
> error: command   /home/user/WIEN2k/dstartpara -c dstart.def   failed
>   \n stop error \n
>
>
> 1. There should be file dstart.error
> What it contains?
>
> 2. There should be files created by dstart, are there any?
>
> 3. What about previous programs of the initialization (nn, setrmt...)? Do
> they work normally?
>
> I usually resume this step using w2web (no error). lookign at :log I find
> that w2web invokes dstart without '-p', why command line init_lap invoke
> dstart with '-p' (dstartpara).
>
>
> I think this is not important.
>
> Best wishes
> Lyudmila Dobysheva
> --
> Physics-Techn.Institute,
> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
> 426000 Izhevsk Kirov str. 132
> Russia
> ---
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Re: [Wien] dstart error when run 'init_lapw' from terminal

[Gavin Abo]

The reason init_lapw uses "-p" for dstart is likely so that the program 
can autodetect whether or not dstart should run in serial or parallel mode.


As shown below, you should see it runs dstart in serial mode just fine 
without or with "-p":


username@computername:~/wien/test$ ls -l
total 60
-rwxr-xr-x 1 username group   185 Feb 21 11:17 test.in0
-rwxr-xr-x 1 username group   634 Feb 21 11:17 test.in1c
-rwxr-xr-x 1 username group   297 Feb 21 11:17 test.in2c
-rwxr-xr-x 1 username group   282 Feb 21 11:17 test.inst
-rwxr-xr-x 1 username group 37146 Feb 21 11:20 test.rsp
-rwxr-xr-x 1 username group  2510 Feb 21 11:20 test.struct
username@computername:~/wien/test$ x dstart
DSTART ENDS
1.9u 0.0s 0:02.66 72.1% 0+0k 20040+504io 74pf+0w
username@computername:~/wien/test$ x dstart -p
running dstart in single mode <- This means it's actually running as 
just "x dstart", because it autodetected that there was no .machines 
with "dstart:".

DSTART ENDS
1.9u 0.0s 0:01.91 100.0% 0+0k 40+512io 0pf+0w

The error you have might be because one of the input files test.in0, 
test.in1(c), test.in2(c), test.rsp, or test.struct needed by dstart is 
missing.


For example, purposely removing the test.rsp file seems to give the same 
error message:


username@computername:~/wien/test$ rm test.rsp
username@computername:~/wien/test$ x dstart -p
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.0u 0.0s 0:00.03 100.0% 0+0k 0+48io 0pf+0w
error: command   /home/username/WIEN2k/dstartpara -c dstart.def failed

The test.rsp is recreated with lstart (as shown on page 35 in "Table 
4.1: Input and output files of init programs" of the WIEN2k 17.1 UG [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]):


username@computername:~/wien/test$ x lstart
username@computername:~/wien/test$ ls -l test.rsp
-rw-r--r-- 1 username group 37146 Feb 21 19:14 test.rsp

To run dstart in parallel mode, one needs a .machines file with a 
"dstart:" line:


username@computername:~/wien/test$ echo "dstart: localhost localhost" > 
.machines

username@computername:~/wien/test$ x dstart -p
starting parallel dstart at Wed Feb 21 19:15:15 MST 2018 <- This means 
it's trying to run as "x dstart -p"

 .machine0 : 2 processors
[1] 2476
[proxy:0:0@computername] HYDU_create_process 
(./utils/launch/launch.c:75): execvp error on file 
/home/username/WIEN2k/dstart_mpi (No such file or directory) <- Yes, it 
shows that parallel dstart did not run correctly on my system.  That is 
just because I purposely selected in siteconfig to not compile WIEN2k to 
use mpi.
[proxy:0:0@computername] HYDU_create_process 
(./utils/launch/launch.c:75): execvp error on file 
/home/username/WIEN2k/dstart_mpi (No such file or directory)
[1]    Exit -1    mpirun -np 2 
/home/username/WIEN2k/dstart_mpi dstart.def >> .time00

0.0u 0.0s 0:01.28 10.1% 0+0k 2248+64io 6pf+0w

On 2/21/2018 8:14 AM, Lyudmila Dobysheva wrote:

21.02.2018 17:55, Hemza KHERIBOT wrote:
I'm testing with Wien2k tying to use terminal for initialization I 
always get this error:

  next is dstart
 >   dstart  -p  (14:44:25) running dstart in single mode
STOP DSTART - Error
**  dstart crashed!
cat: No match.
0.032u 0.002s 0:00.05 60.0%     0+0k 0+40io 0pf+0w
error: command   /home/user/WIEN2k/dstartpara -c dstart.def failed
  \n stop error \n


1. There should be file dstart.error
What it contains?

2. There should be files created by dstart, are there any?

3. What about previous programs of the initialization (nn, setrmt...)? 
Do they work normally?


I usually resume this step using w2web (no error). lookign at :log I 
find that w2web invokes dstart without '-p', why command line 
init_lap invoke dstart with '-p' (dstartpara).


I think this is not important.

Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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Re: [Wien] dstart error when run 'init_lapw' from terminal

[Lyudmila Dobysheva]

21.02.2018 17:55, Hemza KHERIBOT wrote:
I'm testing with Wien2k tying to use terminal for initialization I 
always get this error:

  next is dstart
 >   dstart  -p  (14:44:25) running dstart in single mode
STOP DSTART - Error
**  dstart crashed!
cat: No match.
0.032u 0.002s 0:00.05 60.0%     0+0k 0+40io 0pf+0w
error: command   /home/user/WIEN2k/dstartpara -c dstart.def   failed
  \n stop error \n


1. There should be file dstart.error
What it contains?

2. There should be files created by dstart, are there any?

3. What about previous programs of the initialization (nn, setrmt...)? 
Do they work normally?


I usually resume this step using w2web (no error). lookign at :log I 
find that w2web invokes dstart without '-p', why command line init_lap 
invoke dstart with '-p' (dstartpara).


I think this is not important.

Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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[Wien] dstart error when run 'init_lapw' from terminal

[Hemza KHERIBOT]

Hi,

I'm testing with Wien2k tying to use terminal for initialization I always
get this error:

 next is dstart
>   dstart  -p  (14:44:25) running dstart in single mode
STOP DSTART - Error
**  dstart crashed!
cat: No match.
0.032u 0.002s 0:00.05 60.0% 0+0k 0+40io 0pf+0w
error: command   /home/user/WIEN2k/dstartpara -c dstart.def   failed
 \n stop error \n


I usually resume this step using w2web (no error). lookign at :log I find
that w2web invokes dstart without '-p', why command line init_lap invoke
dstart with '-p' (dstartpara). How to change this behaviour (I do not
intend to use parallel)

 I compiled Wien2k using gfortran and cc on my dual core laptop. The
compilation do not gives any error.

Regards
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Re: [Wien] dstart error in init_lapw

[Peter Blaha]

Your problem is in lstart.

Tryx lstart   again.

If the proplem persists, regenerate case.inst:

instgen_lapw
x lstart

Otherwise check compilation of lstart


On 02/24/2017 07:58 AM, Yong Woo Kim wrote:

Dear Wien2k users,

I have recently upgraded Wien2k from version 14.2 to 16.1.

After the upgrade I have tried to run a calculation on wurtzite ZnO
structure but got the following error during init_lapw.

[1m next is setrmt  (B [m
 [1m next is nn  (B [m
STOP NN ENDS
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
 DSTMAX:   20.000
 iix,iiy,iiz   4   4   3   24.5619038
24.561903829.5012713

ATOM  1  Zn ATOM  2  O
 RMT(  1)=1.93000 AND RMT(  2)=1.66000
 SUMS TO 3.59000  LT.  NN-DIST= 3.73028

ATOM  2  O  ATOM  1  Zn
 RMT(  2)=1.66000 AND RMT(  1)=1.93000
 SUMS TO 3.59000  LT.  NN-DIST= 3.73028
0.0u 0.0s 0:00.00 0.0% 0+0k 2176+56io 9pf+0w
 [1m next is sgroup  (B [m

  sgroup(11:26:29) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

  Names of point group: 3m13m1C3v
  Names of point group: 3m13m1C3v
Number and name of space group: 186 (P 63 m c)
 [1m next is symmery  (B [m

  symmetry  (11:26:29) 0.0u 0.0s 0:00.00 0.0% 0+0k 208+40io 1pf+0w

 [1m next is lstart  (B [m
  SELECT XCPOT:
  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]
   LDA[( 5)]
   WC [(11)  GGA of Wu-Cohen 2006]
   PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select 
core state
Note: The following floating-point exceptions are signalling: 
IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP LSTART ENDS

  inputfiles prepared   (11:26:29)

 [1m inputfiles prepared  (B [m
 [1m next is kgen  (B [m
STOP KGEN ENDS
  12  symmetry operations without inversion
 inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.182   1.182   0.639  12.274  12.274  
 6.638
  76  k-points generated, ndiv=  12  12   6
 [1m next is dstart  (B [m

  dstart  -p(11:26:29) running dstart in single mode

STOP DSTART - Error
**  dstart crashed!
cat: No match.
0.0u 0.0s 0:00.01 0.0% 0+0k 2096+48io 5pf+0w
error: command   /home/yw/Downloads/WIEN2K/dstartpara -c dstart.def   failed
 [1m n stop error n  (B [m


The struct file I used was as follows.

ZnO
H   LATTICE,NONEQUIV.ATOMS:  2 186_P63mc
MODE OF CALC=RELA unit=bohr
  6.140476  6.140476  9.833757 90.00 90.00120.00
ATOM  -1: X=0. Y=0.6667 Z=0.
  MULT= 2  ISPLIT= 4
  -1: X=0. Y=0. Z=0.5000
Zn NPT=  781  R0=0.5000 RMT=1.9300   Z: 30.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.3820
  MULT= 2  ISPLIT= 4
  -2: X=0. Y=0. Z=0.8820
O  NPT=  781  R0=0.0001 RMT=1.6600   Z:  8.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  12  NUMBER OF SYMMETRY OPERATIONS
-1 1 0-0.0001
-1 0 0 0.
 0 0 1 0.
   1
-1 1 0-0.0001
 0 1 0-0.
 0 0 1 0.
   2
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
   3
 0-1 0 0.
 1-1 0 0.0001
 0 0 1 0.
   4
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   5
 1 0 0 0.
 1-1 0 0.0001
 0 0 1 0.
   6
 0 1 0-0.0001
-1 1 0-0.0001
 0 0 1 0.5000
   7
-1 0 0-0.0001
-1 1 0-0.0001
 0 0 1 0.5000
   8
 0 1 0-0.0001
 1 0 0-0.
 0 0 1 0.5000
   9
 1-1 0 0.
 0-1 0 0.
 0 0 1 0.5000
  10
-1 0 0-0.0001
 0-1 0 0.
 0 0 1 0.5000
  11
 1-1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  12


I have tried the calculation before the upgrade as well but at that time this 
error did not occur.

Any help on why and how to solve this problem would be appreciated. Thank you 
very much.

Yours Sincerely,

Yong Woo Kim



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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna

[Wien] dstart error in init_lapw

[Yong Woo Kim]

Dear Wien2k users,

I have recently upgraded Wien2k from version 14.2 to 16.1.

After the upgrade I have tried to run a calculation on wurtzite ZnO
structure but got the following error during init_lapw.

[1m next is setrmt  (B [m
 [1m next is nn  (B [m
STOP NN ENDS
 specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
 DSTMAX:   20.000
 iix,iiy,iiz   4   4   3   24.5619038
  24.561903829.5012713

ATOM  1  Zn ATOM  2  O
 RMT(  1)=1.93000 AND RMT(  2)=1.66000
 SUMS TO 3.59000  LT.  NN-DIST= 3.73028

ATOM  2  O  ATOM  1  Zn
 RMT(  2)=1.66000 AND RMT(  1)=1.93000
 SUMS TO 3.59000  LT.  NN-DIST= 3.73028
0.0u 0.0s 0:00.00 0.0% 0+0k 2176+56io 9pf+0w
 [1m next is sgroup  (B [m
>   sgroup  (11:26:29) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: 3m13m1C3v
  Names of point group: 3m13m1C3v
Number and name of space group: 186 (P 63 m c)
 [1m next is symmery  (B [m
>   symmetry(11:26:29) 0.0u 0.0s 0:00.00 0.0% 0+0k 208+40io 1pf+0w
 [1m next is lstart  (B [m
  SELECT XCPOT:
  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]
   LDA[( 5)]
   WC [(11)  GGA of Wu-Cohen 2006]
   PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
select core state
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP LSTART ENDS
>   inputfiles prepared (11:26:29)
 [1m inputfiles prepared  (B [m
 [1m next is kgen  (B [m
STOP KGEN ENDS
  12  symmetry operations without inversion
 inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.182   1.182   0.639  12.274
 12.274   6.638
  76  k-points generated, ndiv=  12  12   6
 [1m next is dstart  (B [m
>   dstart  -p  (11:26:29) running dstart in single mode
STOP DSTART - Error
**  dstart crashed!
cat: No match.
0.0u 0.0s 0:00.01 0.0% 0+0k 2096+48io 5pf+0w
error: command   /home/yw/Downloads/WIEN2K/dstartpara -c dstart.def   failed
 [1m n stop error n  (B [m


The struct file I used was as follows.

ZnO
H   LATTICE,NONEQUIV.ATOMS:  2 186_P63mc
MODE OF CALC=RELA unit=bohr
  6.140476  6.140476  9.833757 90.00 90.00120.00
ATOM  -1: X=0. Y=0.6667 Z=0.
  MULT= 2  ISPLIT= 4
  -1: X=0. Y=0. Z=0.5000
Zn NPT=  781  R0=0.5000 RMT=1.9300   Z: 30.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.3820
  MULT= 2  ISPLIT= 4
  -2: X=0. Y=0. Z=0.8820
O  NPT=  781  R0=0.0001 RMT=1.6600   Z:  8.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  12  NUMBER OF SYMMETRY OPERATIONS
-1 1 0-0.0001
-1 0 0 0.
 0 0 1 0.
   1
-1 1 0-0.0001
 0 1 0-0.
 0 0 1 0.
   2
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
   3
 0-1 0 0.
 1-1 0 0.0001
 0 0 1 0.
   4
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   5
 1 0 0 0.
 1-1 0 0.0001
 0 0 1 0.
   6
 0 1 0-0.0001
-1 1 0-0.0001
 0 0 1 0.5000
   7
-1 0 0-0.0001
-1 1 0-0.0001
 0 0 1 0.5000
   8
 0 1 0-0.0001
 1 0 0-0.
 0 0 1 0.5000
   9
 1-1 0 0.
 0-1 0 0.
 0 0 1 0.5000
  10
-1 0 0-0.0001
 0-1 0 0.
 0 0 1 0.5000
  11
 1-1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  12


I have tried the calculation before the upgrade as well but at that
time this error did not occur.

Any help on why and how to solve this problem would be appreciated.
Thank you very much.

Yours Sincerely,

Yong Woo Kim
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Re: [Wien] DSTART error

[Laurence Marks]

Without more information it is unlikely that anyone can help. How many
k-pts, what RKMAX, did you check error files for lapw1, is it the struct
you sent earlier?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Nov 24, 2015 21:36, "Rajneesh Chaurasiya"  wrote:

> i have completed the init_lapw successfully but when i run_lapw then the
> following error come in to existence.  which i have shown through the
> attached file.
> so please help me what are the problem in my calculation
>
> On Tue, Nov 24, 2015 at 2:40 PM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>>
>> Dear Sir,
>>
>> currently i have started to work on the double perovskite material. so
>> during initialization i faces some problem with dstart error whose
>> case.struct file has been attached with this mail so please help me to
>> solve this problem.
>>
>>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Junior Research Fellow
> ABV-IIITM, Gwalior, India
> Mob. No. +91-9584499697
>   +91-8435727031
>
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Re: [Wien] DSTART error

[Rajneesh Chaurasiya]

i have completed the init_lapw successfully but when i run_lapw then the
following error come in to existence.  which i have shown through the
attached file.
so please help me what are the problem in my calculation

On Tue, Nov 24, 2015 at 2:40 PM, Rajneesh Chaurasiya 
wrote:

>
> Dear Sir,
>
> currently i have started to work on the double perovskite material. so
> during initialization i faces some problem with dstart error whose
> case.struct file has been attached with this mail so please help me to
> solve this problem.
>
>


-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
ABV-IIITM, Gwalior, India
Mob. No. +91-9584499697
  +91-8435727031


doubt.odt
Description: application/vnd.oasis.opendocument.text
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[Wien] DSTART error

[Rajneesh Chaurasiya]

Dear Sir,

currently i have started to work on the double perovskite material. so
during initialization i faces some problem with dstart error whose
case.struct file has been attached with this mail so please help me to
solve this problem.


bzwo.struct
Description: Binary data
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Re: [Wien] DSTART error

[Laurence Marks]

I just did a quick "init -b" and saw no problems. What was the issue,
without that information I doubt anyone can help.

On Tue, Nov 24, 2015 at 3:10 AM, Rajneesh Chaurasiya 
wrote:

>
> Dear Sir,
>
> currently i have started to work on the double perovskite material. so
> during initialization i faces some problem with dstart error whose
> case.struct file has been attached with this mail so please help me to
> solve this problem.
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] dstart error

[Gavin Abo]

Did you follow and read all the posts in the previous sent links?  The 
R3c lattice constants need to be in hexagonal coordinates.


On 6/30/2015 8:34 AM, Raffi Kazjian wrote:
Thank you for the reply. I have tried changing the positions into 
rhombohedral coordinates as well as the lattice parameters according 
to the outprint below, but once I click on save settings, I'm 
getting *Error* - cell parameters are not consistent with space 
group. And the values of the lattice parameters as well as the 
positional coordinates are automatically changed to different values 
(see attachment):


The Lithium coordinates (0.2826, 0.2826, 0.2826) are becoming (0, 0, 
0.2826) for example. Could you please tell me what the error might be?



  Final structure

*Final Setting: */R/3/c/:r (161)
161 #R3c:r
5.4944 5.4944 5.4944 55.87 55.87 55.87
3
Li  1   -   0.2826000.2826000.282600
Nb  1   -   0.000.000.00
O   1   -   0.1137000.359400-0.278700
  



*Error* - cell parameters are not consistent with space group
*Error* - cell parameters are not consistent with space group
*Error* - cell parameters are not consistent with space group



*From:* wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo 
[gs...@crimson.ua.edu]

*Sent:* 29 June 2015 22:19
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] dstart error

ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ 
http://arxiv.org/abs/cond-mat/9902274v1 ]

   Hexagonal Coordinates : Rhombohedral Coordinates*
Nb  (0,0,0) : (0,0,0)
Li   (0,0,0.28): (0.28,0.28,0.28)
O(0.049,0.346,0.067)  : (0.116,0.364,-0.279)

* Calculated using SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ]

Are the atomic positions, Li (1,0,0.28) and O (0.049,0.344,0.064), in 
your struct file in rhombohedral coordinates [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html 
]?


On 6/29/2015 11:16 AM, Raffi Kazjian wrote:

Hello,

I am running WIEN versions 13  14.2 on a machine of type amd64 on 
Debian, ifort, mkl. The purpose of my calculations is to get the 
EFGs. I am running the case LiNbO3.struct (see attachment) using 
default settings except for the rkmax which is changed from 7.0 to 
5.5 and k-points 1000, and using w2web.


The program stops at the x dstart with the following error:

starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015
 .machine0 : processors
running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file 
/home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp
Image  PCRoutineLineSource
dstart 004B310E  Unknown   Unknown  Unknown
dstart 004B1BA6  Unknown   Unknown  Unknown
dstart 00467E92  Unknown   Unknown  Unknown
dstart 0042F95C  Unknown   Unknown  Unknown
dstart 0042EE7C  Unknown   Unknown  Unknown
dstart 00444504  Unknown   Unknown  Unknown
dstart 00410813  init_ 132  init.F
dstart 0040F3D7  MAIN__ 15  dstart.F
dstart 004038DC  Unknown   Unknown  Unknown
libc.so.6  2AABB654AEAD  Unknown   Unknown  Unknown
dstart 004037B9  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w
error: command   /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def   failed

I have already looked through the mailing list and tried copying to a 
new directory, but the error was still there. I also tried deleting 
the inst file and then init_lapw but that didn't make any difference. 
Can you please help me figure out a way to solve this problem?


Best regards,
Raffi Kazjian
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Re: [Wien] dstart error

[Raffi Kazjian]

Thank you for the reply. I have tried changing the positions into rhombohedral 
coordinates as well as the lattice parameters according to the outprint below, 
but once I click on save settings, I'm getting Error - cell parameters are 
not consistent with space group. And the values of the lattice parameters as 
well as the positional coordinates are automatically changed to different 
values (see attachment):

The Lithium coordinates (0.2826, 0.2826, 0.2826) are becoming (0, 0, 0.2826) 
for example. Could you please tell me what the error might be?

Final structure
Final Setting: R3c:r (161)

161 #R3c:r
5.4944 5.4944 5.4944 55.87 55.87 55.87
3
Li  1   -   0.2826000.2826000.282600
Nb  1   -   0.000.000.00
O   1   -   0.1137000.359400-0.278700



Error - cell parameters are not consistent with space group
Error - cell parameters are not consistent with space group
Error - cell parameters are not consistent with space group



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo 
[gs...@crimson.ua.edu]
Sent: 29 June 2015 22:19
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] dstart error

ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ 
http://arxiv.org/abs/cond-mat/9902274v1 ]
   Hexagonal Coordinates : Rhombohedral Coordinates*
Nb  (0,0,0) : (0,0,0)
Li   (0,0,0.28): (0.28,0.28,0.28)
O(0.049,0.346,0.067)  : (0.116,0.364,-0.279)

* Calculated using SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ]

Are the atomic positions, Li (1,0,0.28) and O (0.049,0.344,0.064), in your 
struct file in rhombohedral coordinates [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html ]?

On 6/29/2015 11:16 AM, Raffi Kazjian wrote:
Hello,

I am running WIEN versions 13  14.2 on a machine of type amd64 on Debian, 
ifort, mkl. The purpose of my calculations is to get the EFGs. I am running the 
case LiNbO3.struct (see attachment) using default settings except for the rkmax 
which is changed from 7.0 to 5.5 and k-points 1000, and using w2web.

The program stops at the x dstart with the following error:


starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015
 .machine0 : processors
running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file 
/home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp
Image  PCRoutineLineSource
dstart 004B310E  Unknown   Unknown  Unknown
dstart 004B1BA6  Unknown   Unknown  Unknown
dstart 00467E92  Unknown   Unknown  Unknown
dstart 0042F95C  Unknown   Unknown  Unknown
dstart 0042EE7C  Unknown   Unknown  Unknown
dstart 00444504  Unknown   Unknown  Unknown
dstart 00410813  init_ 132  init.F
dstart 0040F3D7  MAIN__ 15  dstart.F
dstart 004038DC  Unknown   Unknown  Unknown
libc.so.6  2AABB654AEAD  Unknown   Unknown  Unknown
dstart 004037B9  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w
error: command   /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def   failed



I have already looked through the mailing list and tried copying to a new 
directory, but the error was still there. I also tried deleting the inst file 
and then init_lapw but that didn't make any difference. Can you please help me 
figure out a way to solve this problem?

Best regards,
Raffi Kazjian


LiNbO3_2.struct
Description: LiNbO3_2.struct
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[Wien] dstart error

[Raffi Kazjian]

Hello,

I am running WIEN versions 13  14.2 on a machine of type amd64 on Debian, 
ifort, mkl. The purpose of my calculations is to get the EFGs. I am running the 
case LiNbO3.struct (see attachment) using default settings except for the rkmax 
which is changed from 7.0 to 5.5 and k-points 1000, and using w2web.

The program stops at the x dstart with the following error:


starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015
 .machine0 : processors
running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file 
/home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp
Image  PCRoutineLineSource
dstart 004B310E  Unknown   Unknown  Unknown
dstart 004B1BA6  Unknown   Unknown  Unknown
dstart 00467E92  Unknown   Unknown  Unknown
dstart 0042F95C  Unknown   Unknown  Unknown
dstart 0042EE7C  Unknown   Unknown  Unknown
dstart 00444504  Unknown   Unknown  Unknown
dstart 00410813  init_ 132  init.F
dstart 0040F3D7  MAIN__ 15  dstart.F
dstart 004038DC  Unknown   Unknown  Unknown
libc.so.6  2AABB654AEAD  Unknown   Unknown  Unknown
dstart 004037B9  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w
error: command   /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def   failed



I have already looked through the mailing list and tried copying to a new 
directory, but the error was still there. I also tried deleting the inst file 
and then init_lapw but that didn't make any difference. Can you please help me 
figure out a way to solve this problem?

Best regards,
Raffi Kazjian


LiNbO3.struct
Description: LiNbO3.struct
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Re: [Wien] dstart error

[Laurence Marks]

You structure is very, very wrong -- you have Li-O distances of 0.8
Angstroms.

This may not explain everything, but correcting this is important.

I very strongly suggest using a viewer to look at the atomic structure you
have input, it avoids many problems.

On Mon, Jun 29, 2015 at 12:16 PM, Raffi Kazjian raffi.kazj...@cern.ch
wrote:

  Hello,

 I am running WIEN versions 13  14.2 on a machine of type amd64 on Debian,
 ifort, mkl. The purpose of my calculations is to get the EFGs. I am running
 the case LiNbO3.struct (see attachment) using default settings except for
 the rkmax which is changed from 7.0 to 5.5 and k-points 1000, and using
 w2web.

 The program stops at the x dstart with the following error:

 starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015
  .machine0 : processors
 running dstart in single mode
 forrtl: severe (24): end-of-file during read, unit 81, file 
 /home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp
 Image  PCRoutineLineSource
 dstart 004B310E  Unknown   Unknown  Unknown
 dstart 004B1BA6  Unknown   Unknown  Unknown
 dstart 00467E92  Unknown   Unknown  Unknown
 dstart 0042F95C  Unknown   Unknown  Unknown
 dstart 0042EE7C  Unknown   Unknown  Unknown
 dstart 00444504  Unknown   Unknown  Unknown
 dstart 00410813  init_ 132  init.F
 dstart 0040F3D7  MAIN__ 15  dstart.F
 dstart 004038DC  Unknown   Unknown  Unknown
 libc.so.6  2AABB654AEAD  Unknown   Unknown  Unknown
 dstart 004037B9  Unknown   Unknown  Unknown
 0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w
 error: command   /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def   failed


 I have already looked through the mailing list and tried copying to a new
 directory, but the error was still there. I also tried deleting the inst
 file and then init_lapw but that didn't make any difference. Can you please
 help me figure out a way to solve this problem?

 Best regards,
 Raffi Kazjian




-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
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Re: [Wien] dstart error

[Gavin Abo]

ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ 
http://arxiv.org/abs/cond-mat/9902274v1 ]

   Hexagonal Coordinates : Rhombohedral Coordinates*
Nb  (0,0,0) : (0,0,0)
Li   (0,0,0.28): (0.28,0.28,0.28)
O(0.049,0.346,0.067)  : (0.116,0.364,-0.279)

* Calculated using SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ]

Are the atomic positions, Li (1,0,0.28) and O (0.049,0.344,0.064), in 
your struct file in rhombohedral coordinates [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html 
]?


On 6/29/2015 11:16 AM, Raffi Kazjian wrote:

Hello,

I am running WIEN versions 13  14.2 on a machine of type amd64 on 
Debian, ifort, mkl. The purpose of my calculations is to get the EFGs. 
I am running the case LiNbO3.struct (see attachment) using default 
settings except for the rkmax which is changed from 7.0 to 5.5 and 
k-points 1000, and using w2web.


The program stops at the x dstart with the following error:

starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015
 .machine0 : processors
running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file 
/home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp
Image  PCRoutineLineSource
dstart 004B310E  Unknown   Unknown  Unknown
dstart 004B1BA6  Unknown   Unknown  Unknown
dstart 00467E92  Unknown   Unknown  Unknown
dstart 0042F95C  Unknown   Unknown  Unknown
dstart 0042EE7C  Unknown   Unknown  Unknown
dstart 00444504  Unknown   Unknown  Unknown
dstart 00410813  init_ 132  init.F
dstart 0040F3D7  MAIN__ 15  dstart.F
dstart 004038DC  Unknown   Unknown  Unknown
libc.so.6  2AABB654AEAD  Unknown   Unknown  Unknown
dstart 004037B9  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w
error: command   /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def   failed

I have already looked through the mailing list and tried copying to a 
new directory, but the error was still there. I also tried deleting 
the inst file and then init_lapw but that didn't make any difference. 
Can you please help me figure out a way to solve this problem?


Best regards,
Raffi Kazjian
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[Wien] dstart error- wien2k 2013

[ben amara imen]

Hello,

Im working on ternary compound with spinel symmetry using *wien2k 2009* and
every thing is gone well. But when I tried to repeat the same calculation
with *wien2k 2013*, there is an error just after xdstart ! the error is
ROTDEF : no sym operation found ( it is for two atoms) , knowing that no
problem for  x sgroup and x symmetry !
I want to know if this error has a relation with the wien2k's version,.
Then, What can I do to overcome this error??
 Can someone  help me please
best regards
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[Wien] dstart error

[bruce.tian]

Dear all:
I tried to calculate the sample TiC in the userguide to verify the
Wien2k_13. However there is always the error in the step dstart like the
following:

Error in DSTART
 'DSTART' - can't open unit:
15
 'DSTART' -filename:
TiC.in2c
 'DSTART' -  status: old  form:
formatted

what the problem? Single atom works well but it seems dual atoms have the
the same problem, such as TiN.

Thanks for your help!

best regards
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Re: [Wien] dstart error

[Gavin Abo]

This is probably because you are using w2web, always make sure that the 
complex calculation box is not checked before you do the initialize 
calc. steps.  During the initialize calc. steps, the program will 
generate case.in2 (non-complex) or case.in2c (complex).  If it generates 
case.in2c, it will automatically check the complex calculation box.  
However, if the complex calculation box is checked before, it can fail 
with the error you are seeing because it generated case.in2, but you are 
trying to force it to use a case.in2c that does not exist.


On 1/18/2014 2:01 AM, bruce.tian wrote:

Dear all:
I tried to calculate the sample TiC in the userguide to verify the 
Wien2k_13. However there is always the error in the step dstart like 
the following:


Error in DSTART
 'DSTART' - can't open unit: 15
 'DSTART' -filename: TiC.in2c
 'DSTART' -  status: old  form: formatted

what the problem? Single atom works well but it seems dual atoms have 
the the same problem, such as TiN.


Thanks for your help!

best regards


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[Wien] dstart error

[wasim raja Mondal]

Dear Prof. Peter Blaha and Laurence Marks

I am doing calculation with a structure having space group 194. Initially I
have faced the problem that atom 1 and atom 3 overlap. I have gone through
the mailing list and from the discussion by marks, I have solved the
problem. Now in initialization I am getting the dstart error. From the
dstart error discussion in the mailing list, I have checked that there is
no error before dstart and symmetry of the structure also has been created.
There are 24 symmetry in the *.struct file . I am facing following error:

forrtl: severe (24): end-of-file during read, unit 81, file
/home/raja/start_BaRuO3/NEW_CAL/BaRuO3_4H/cal_expe_stru/final_cal_1/final_cal_1.rsp
Image  PCRoutineLine
Source
dstart 004BC19E  Unknown   Unknown  Unknown
dstart 004BAC36  Unknown   Unknown  Unknown
dstart 0046F082  Unknown   Unknown  Unknown
dstart 00438D7C  Unknown   Unknown  Unknown
dstart 0043829C  Unknown   Unknown  Unknown
dstart 0044D854  Unknown   Unknown  Unknown
dstart 00410468  init_ 103  init.f
dstart 0040F03B  MAIN__  9  dstart.f
dstart 0040378C  Unknown   Unknown  Unknown
libc.so.6  2B09D084F76D  Unknown   Unknown  Unknown
dstart 00403689  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command   /home/raja/wien2k_installation/dstart dstart.def   failed
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Re: [Wien] dstart error

[wasim raja Mondal]

Dear Prof

This tine I have generated only the structure wieh w2web and run in the
command line . I am adding the error details:

raja@viper5:~/new_ce_phase/BaRuO3_6H/NEW_CAL/final_cal_1$ init_lapw
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.

Enter reduction in %
0
Use old or new scheme (o/N)
N
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
 DSTMAX:   20.0
 iix,iiy,iiz   3   3   2   32.386329000
   32.38632900053.100948000
 NAMED ATOM: Ba1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Ba2   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Ru3   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Ru4   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: O 5   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: O 6   Z changed to IATNR+999 to determine equivalency

ATOM  1  Ba1ATOM  5  O 5
 RMT(  1)=2.5 AND RMT(  5)=0.0
 SUMS TO 2.5  LT.  NN-DIST= 5.40637

ATOM  2  Ba2ATOM  6  O 6
 RMT(  2)=2.5 AND RMT(  6)=0.0
 SUMS TO 2.5  LT.  NN-DIST= 5.40647

ATOM  3  Ru3ATOM  6  O 6
 RMT(  3)=1.98000 AND RMT(  6)=0.0
 SUMS TO 1.98000  LT.  NN-DIST= 3.70019

ATOM  4  Ru4ATOM  5  O 5
 RMT(  4)=1.98000 AND RMT(  5)=0.0
 SUMS TO 1.98000  LT.  NN-DIST= 3.70443

ATOM  5  O 5ATOM  5  O 5
 RMT(  5)=0.0 AND RMT(  5)=0.0
 SUMS TO 0.0  LT.  NN-DIST= 0.00108

ATOM  6  O 6ATOM  3  Ru3
 RMT(  6)=0.0 AND RMT(  3)=1.98000
 SUMS TO 1.98000  LT.  NN-DIST= 3.70019
NN ENDS
0.2u 0.0s 0:00.23 95.6% 0+0k 0+1064io 0pf+0w
atom  Z   RMT-max   RMT
 1  56.0  2.5  2.5
 2  56.0  2.5  2.5
 3  44.0  1.98   1.98
 4  44.0  1.98   1.98
 5   8.0  0.00   0.00
 6   8.0  1.70   0.00
Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
a
   nn(17:53:02)  specify nn-bondlength factor: (usually=2) [and
optionally dlimit, dstmax (about
  1.d-5, 20)]
2
 DSTMAX:   20.0
 iix,iiy,iiz   3   3   2   32.386329000
   32.38632900053.100948000
 NAMED ATOM: Ba1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Ba2   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Ru3   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Ru4   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: O 5   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: O 6   Z changed to IATNR+999 to determine equivalency

ATOM  1  Ba1ATOM  5  O 5
 RMT(  1)=2.5 AND RMT(  5)=0.0
 SUMS TO 2.5  LT.  NN-DIST= 5.40637

ATOM  2  Ba2ATOM  6  O 6
 RMT(  2)=2.5 AND RMT(  6)=0.0
 SUMS TO 2.5  LT.  NN-DIST= 5.40647

ATOM  3  Ru3ATOM  6  O 6
 RMT(  3)=1.98000 AND RMT(  6)=0.0
 SUMS TO 1.98000  LT.  NN-DIST= 3.70019

ATOM  4  Ru4ATOM  5  O 5
 RMT(  4)=1.98000 AND RMT(  5)=0.0
 SUMS TO 1.98000  LT.  NN-DIST= 3.70443

ATOM  5  O 5ATOM  5  O 5
 RMT(  5)=0.0 AND RMT(  5)=0.0
 SUMS TO 0.0  LT.  NN-DIST= 0.00108

ATOM  6  O 6ATOM  3  Ru3
 RMT(  6)=0.0 AND RMT(  3)=1.98000
 SUMS TO 1.98000  LT.  NN-DIST= 3.70019
NN ENDS
0.2u 0.0s 0:05.02 4.3% 0+0k 0+1040io 0pf+0w
- check in  final_cal_1.outputnn  for overlapping spheres,
   coordination and nearest neighbor distances
emacs: Command not found.
- continue with sgroup or edit the final_cal_1.struct file (c/e)
c
   sgroup(17:53:11) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
  Names of point group: -6m2  -6m2D3h
  Names of point group: 3m13m1C3v
  Names of point group: -3m1  -3 2/m 1D3d
  Names of point group: 1  1  C1
  Names of point group: m  m  Cs
  Names of point group: m  m  Cs
Number and name of space group: 194 (P 63/m m c)
- check in  final_cal_1.outputsgroup  for proper symmetry, compare
   with your struct file and later with  final_cal_1.outputs
emacs: Command not found.
   sgroup has also produced a new struct file based on your old one.
   If you see warnings above, consider to use the newly generated
   struct file, which you can view (edit) now.
- continue with symmetry (old case.struct) or use/edit
final_cal_1.struct_sgroup ? (c/e)
c
   symmetry(17:53:33) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+104io 0pf+0w
 -- ERROR --
 ERROR: (multiplicity of atom   4 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:  24  ISYM:   6  NSYM  24
 ERROR: Check your struct file withx sgroup
 

Re: [Wien] dstart error

[Lyudmila Dobysheva]

14.06.2013 10:27, wasim raja Mondal wrote:

Now in initialization I am getting the dstart
error. From the dstart error discussion in the mailing list, I have
checked that there is no error before dstart
forrtl: severe (24): end-of-file during read, unit 81, file 
/home/raja/start_BaRuO3/NEW_CAL/BaRuO3_4H/cal_expe_stru/final_cal_1/final_cal_1.rsp


Dear Wasim Raja Mondal,

The diagnostics says that there is no file case.rsp. It should be 
created by program lstart which, in a standard initialization procedure, 
should be conducted after sgroup and symmetry. So search an error in 
this place. I guess that you have used w2web and forgotten to press the 
lstart button.


Best wishes
  Lyudmila Dobysheva
--
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[Wien] dstart error

[vishal jain]

Dear all,

I make a surface Fe(100) using Structgen, During the initilization its
shows following error

DSTART - Error
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w


I also attached here structure file

Following comand I use to make surface

s=loadstruct(Fe.struct)

s1=makeprimitive (s);

n=[1 0 0];

s2=makesurface (s1,n,0,30,26);

savestruct (s2, Fe1.struct)


Thanks  Regards

Vishal Jain


dstart.error
Description: Binary data


Fe1.struct
Description: Binary data
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Re: [Wien] dstart error

[Peter Blaha]

Instead of   makeprimitive, use makeconventional(s)

And please:   view  the resulting structure 

On 06/04/2013 08:25 AM, vishal jain wrote:

I make a surface Fe(100) using Structgen,



Following comand I use to make surface

s=loadstruct(Fe.struct)

s1=makeprimitive (s);

n=[1 0 0];

s2=makesurface (s1,n,0,30,26);

savestruct (s2, Fe1.struct)


--

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
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Re: [Wien] dstart error

[vishal jain]

Dear Sir,

As per your suggestion i use make conventional(s) but showing same error
I attached here  both error file and structure file

Thanks  Regards

Vishal Jain


On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote:

 Instead of   makeprimitive, use makeconventional(s)

 And please:   view  the resulting structure 


 On 06/04/2013 08:25 AM, vishal jain wrote:

 I make a surface Fe(100) using Structgen,


  Following comand I use to make surface

 s=loadstruct(Fe.struct)

 s1=makeprimitive (s);

 n=[1 0 0];

 s2=makesurface (s1,n,0,30,26);

 savestruct (s2, Fe1.struct)


 --

   P.Blaha
 --**--**
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
 theochem/ http://info.tuwien.ac.at/theochem/
 --**--**
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dstart.error
Description: Binary data


Fe1.struct
Description: Binary data
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Re: [Wien] dstart error

[Peter Blaha]

Ok. you have at least a Fe(100) surface.

Now you have to read what   init_lapw   tells you and have to act 
correspondingly. The problem is not in the dstart step, but previously!


sgroup writes a new struct file for you and you should accept it !

If not,  symmetry complains and you get big error/warning messages that 
you should shift the origin.


While one can sometimes neglect the changes from sgroup (but not this 
time), you can never neglect warnings/errors in symmetry !!


On 06/04/2013 10:15 AM, vishal jain wrote:

Dear Sir,

As per your suggestion i use make conventional(s) but showing same error
I attached here  both error file and structure file

Thanks  Regards

Vishal Jain


On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha
pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote:

Instead of   makeprimitive, use makeconventional(s)

And please:   view  the resulting structure 


On 06/04/2013 08:25 AM, vishal jain wrote:

I make a surface Fe(100) using Structgen,


Following comand I use to make surface

s=loadstruct(Fe.struct)

s1=makeprimitive (s);

n=[1 0 0];

s2=makesurface (s1,n,0,30,26);

savestruct (s2, Fe1.struct)


--

   P.Blaha

--__--__--
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Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300
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Re: [Wien] dstart error

[Lyudmila Dobysheva]

04.06.2013 10:25, vishal jain wrote:

I make a surface Fe(100) using Structgen, During the initilization its
shows following error
DSTART - Error

  'DSTART' - can't open unit: 15
 'DSTART' -filename: Fe1.in2c

Dear Vishal Jain,

I see that both struct files attached have inversion symmetry but the 
error is about in2c file. Maybe there occasionally appeared the 
complex-calculation mark in w2web?

So, make the calculation with inversion: remove this mark if it exists
in w2web, and change session information

Best regards
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
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lyuk...@mail.ru (office) lyuk...@gmail.com (home)
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Re: [Wien] dstart error

[vishal jain]

Thank you Sir,




On Tue, Jun 4, 2013 at 2:40 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote:

 04.06.2013 10:25, vishal jain wrote:

 I make a surface Fe(100) using Structgen, During the initilization its
 shows following error
 DSTART - Error

   'DSTART' - can't open unit: 15
  'DSTART' -filename: Fe1.in2c

 Dear Vishal Jain,

 I see that both struct files attached have inversion symmetry but the
 error is about in2c file. Maybe there occasionally appeared the
 complex-calculation mark in w2web?
 So, make the calculation with inversion: remove this mark if it exists
 in w2web, and change session information

 Best regards
   Lyudmila Dobysheva
 --**--**--
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --**--**--
 Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
 E-mail: l...@ftiudm.ru
 lyuk...@mail.ru (office) lyuk...@gmail.com (home)
 Skype:  lyuka17 (home), lyuka18 (office)
 http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/
 --**--**--



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[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

[Sanjeev K. Srivastava]

Dear Wien users

I am trying to do calculations for monoclinic Zr2Ni7 with the following struct 
file:


CXZ LATTICE,NONEQUIV.ATOMS:  612_B2/m
MODE OF CALC=RELA unit=ang
 23.041440  8.877937 15.561901 90.00 90.00 95.83
ATOM  -1: X=0.6133 Y=0.2115 Z=0.
  MULT= 2  ISPLIT= 8
  -1: X=0.3867 Y=0.7885 Z=0.
Zr1NPT=  781  R0=0.0001 RMT=2.4300   Z: 40.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.8840 Y=0.2695 Z=0.
  MULT= 2  ISPLIT= 8
  -2: X=0.1160 Y=0.7305 Z=0.
Zr2NPT=  781  R0=0.0005 RMT=2.4300   Z: 40.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.2460 Y=0.2561 Z=0.
  MULT= 2  ISPLIT= 8
  -3: X=0.7540 Y=0.7439 Z=0.
Ni1NPT=  781  R0=0.0005 RMT=0.0600   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.0762 Y=0.2075 Z=0.1625
  MULT= 4  ISPLIT= 8
  -4: X=0.9238 Y=0.7925 Z=0.8375
  -4: X=0.9238 Y=0.7925 Z=0.1625
  -4: X=0.0762 Y=0.2075 Z=0.8375
Ni2NPT=  781  R0=0.0005 RMT=0.0600   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.4208 Y=0.2974 Z=0.1679
  MULT= 4  ISPLIT= 8
  -5: X=0.5792 Y=0.7026 Z=0.8321
  -5: X=0.5792 Y=0.7026 Z=0.1679
  -5: X=0.4208 Y=0.2974 Z=0.8321
Ni3NPT=  781  R0=0.0005 RMT=0.0600   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -6: X=0.2507 Y=0.5033 Z=0.2464
  MULT= 4  ISPLIT= 8
  -6: X=0.7493 Y=0.4967 Z=0.7536
  -6: X=0.7493 Y=0.4967 Z=0.2464
  -6: X=0.2507 Y=0.5033 Z=0.7536
Ni4NPT=  781  R0=0.0005 RMT=0.0600   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   4  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   2
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   3
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   4

I am getting the following error in dstart.




Commandline: x dstart
Program input is: 

forrtl: severe (24): end-of-file during read, unit 81, file 
/home/sanjeev/Wien_Computes/Zr2Ni7_1/Zr2Ni7_1.rsp
Image  PCRoutineLineSource  
   
dstart 004B6F1D  Unknown   Unknown  Unknown
dstart 004B5A25  Unknown   Unknown  Unknown
dstart 004657B9  Unknown   Unknown  Unknown
dstart 0043136D  Unknown   Unknown  Unknown
dstart 00430BBA  Unknown   Unknown  Unknown
dstart 0044291D  Unknown   Unknown  Unknown
dstart 0040F1D5  init_  91  init.f
dstart 0040DF3D  MAIN__  9  dstart.f
dstart 004032EC  Unknown   Unknown  Unknown
libc.so.6  003343E1EA4D  Unknown   Unknown  Unknown
dstart 004031E9  Unknown   Unknown  Unknown
0.001u 0.002s 0:00.00 0.0%  0+0k 0+16io 0pf+0w
error: command   /usr/local/Wien2K/dstart dstart.def   failed



Pl. help in overcoming this problem.

Best regards

Sanjeev




-- 
Dr. Sanjeev Kumar Srivastava
Assistant Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.: 0091-3222-283854 (Office)
 0091-3222-283855 (Residence)
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[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

[Peter Blaha]

You cannot make a calculation with RMT=0.06 bohr for Ni ?

 I am trying to do calculations for monoclinic Zr2Ni7 with the following 
 struct file:


 CXZ LATTICE,NONEQUIV.ATOMS:  612_B2/m
 MODE OF CALC=RELA unit=ang
   23.041440  8.877937 15.561901 90.00 90.00 95.83
 ATOM  -1: X=0.6133 Y=0.2115 Z=0.
MULT= 2  ISPLIT= 8
-1: X=0.3867 Y=0.7885 Z=0.
 Zr1NPT=  781  R0=0.0001 RMT=2.4300   Z: 40.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000
 ATOM  -2: X=0.8840 Y=0.2695 Z=0.
MULT= 2  ISPLIT= 8
-2: X=0.1160 Y=0.7305 Z=0.
 Zr2NPT=  781  R0=0.0005 RMT=2.4300   Z: 40.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000
 ATOM  -3: X=0.2460 Y=0.2561 Z=0.
MULT= 2  ISPLIT= 8
-3: X=0.7540 Y=0.7439 Z=0.
 Ni1NPT=  781  R0=0.0005 RMT=0.0600   Z: 28.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000


-- 

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

[Sanjeev K. Srivastava]

Dear Prof. Blaha

Thanks for identifying the silly mistake!!!

Regards

Sanjeev

- Original Message -
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, August 22, 2012 4:30:16 PM
Subject: Re: [Wien] dstart error for a monoclinic lattice (wien2k 9.0   
version).

You cannot make a calculation with RMT=0.06 bohr for Ni ?

 I am trying to do calculations for monoclinic Zr2Ni7 with the following 
 struct file:


 CXZ LATTICE,NONEQUIV.ATOMS:  612_B2/m
 MODE OF CALC=RELA unit=ang
   23.041440  8.877937 15.561901 90.00 90.00 95.83
 ATOM  -1: X=0.6133 Y=0.2115 Z=0.
MULT= 2  ISPLIT= 8
-1: X=0.3867 Y=0.7885 Z=0.
 Zr1NPT=  781  R0=0.0001 RMT=2.4300   Z: 40.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000
 ATOM  -2: X=0.8840 Y=0.2695 Z=0.
MULT= 2  ISPLIT= 8
-2: X=0.1160 Y=0.7305 Z=0.
 Zr2NPT=  781  R0=0.0005 RMT=2.4300   Z: 40.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000
 ATOM  -3: X=0.2460 Y=0.2561 Z=0.
MULT= 2  ISPLIT= 8
-3: X=0.7540 Y=0.7439 Z=0.
 Ni1NPT=  781  R0=0.0005 RMT=0.0600   Z: 28.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000


-- 

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Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.: 0091-3222-283854 (Office)
 0091-3222-283855 (Residence)
Mobile:  0091-9735444091
---

[Wien] dstart

[ben amara imen]

Hello!!
  My cristal have a rhonbohedral structure.The dstart file show that there
are core electrons leak out of MT-sphere . I do the all suggestions :I
tryed to increase the Rmt taking into account the no overlapping of
spheres,  also I decrease the core seperation energy ( I fixed it at -9
Ry), but the problem still .


The file case.struct is the following:
InSe

R   LATTICE,NONEQUIV.ATOMS:
4166_R-3m
MODE OF CALC=RELA
unit=ang
  7.558908  7.558908 47.847885 90.00
90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
In NPT=  781  R0=0.1000 RMT=1.4000   Z:
49.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.1114 Y=0.1114 Z=0.1114
  MULT= 2  ISPLIT= 4
  -2: X=0.8886 Y=0.8886 Z=0.8886
In NPT=  781  R0=0.1000 RMT=1.4000   Z:
49.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.8281 Y=0.8281 Z=0.8281
  MULT= 2  ISPLIT= 4
  -3: X=0.1719 Y=0.1719 Z=0.1719
Se NPT=  781  R0=0.5000 RMT=1.2000   Z:
34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.6165 Y=0.6165 Z=0.6165
  MULT= 2  ISPLIT= 4
  -4: X=0.3835 Y=0.3835 Z=0.3835
Se NPT=  781  R0=0.5000 RMT=1.2000   Z:
34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  12  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0-1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0-1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0-1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
   7
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
   8
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
   9
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  10
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  11
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  12
Can you help me please! Thanks in advance
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[Wien] dstart

[Laurence Marks]

You have probably confused Angstroms and Bohr units, your In-Se
distance is 1.54 Angstroms (do x nn then read case.outputnn).

2012/3/7 ben amara imen imen.benamara5 at gmail.com:
 Hello!!
 ? My cristal have a rhonbohedral structure.The dstart file show that there
 are core electrons leak out of MT-sphere . I do the all suggestions :I tryed
 to increase the Rmt taking into account the no overlapping of spheres,? also
 I decrease the core seperation energy ( I fixed it at -9 Ry), but the
 problem still .


 The file case.struct is the following:
 InSe
 R?? LATTICE,NONEQUIV.ATOMS:
 4166_R-3m
 MODE OF CALC=RELA
 unit=ang
 ? 7.558908? 7.558908 47.847885 90.00
 90.00120.00
 ATOM? -1: X=0. Y=0. Z=0.
 ? MULT= 1? ISPLIT= 4
 In NPT=? 781? R0=0.1000 RMT=??? 1.4000?? Z:
 49.0
 LOCAL ROT MATRIX:??? 1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM? -2: X=0.1114 Y=0.1114 Z=0.1114
 ? MULT= 2? ISPLIT= 4
 ? -2: X=0.8886 Y=0.8886 Z=0.8886
 In NPT=? 781? R0=0.1000 RMT=??? 1.4000?? Z:
 49.0
 LOCAL ROT MATRIX:??? 1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM? -3: X=0.8281 Y=0.8281 Z=0.8281
 ? MULT= 2? ISPLIT= 4
 ? -3: X=0.1719 Y=0.1719 Z=0.1719
 Se NPT=? 781? R0=0.5000 RMT=??? 1.2000?? Z:
 34.0
 LOCAL ROT MATRIX:??? 1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM? -4: X=0.6165 Y=0.6165 Z=0.6165
 ? MULT= 2? ISPLIT= 4
 ? -4: X=0.3835 Y=0.3835 Z=0.3835
 Se NPT=? 781? R0=0.5000 RMT=??? 1.2000?? Z:
 34.0
 LOCAL ROT MATRIX:??? 1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ? 12? NUMBER OF SYMMETRY OPERATIONS
 -1 0 0 0.
 ?0-1 0 0.
 ?0 0-1 0.
 ?? 1
 -1 0 0 0.
 ?0 0-1 0.
 ?0-1 0 0.
 ?? 2
 ?0-1 0 0.
 -1 0 0 0.
 ?0 0-1 0.
 ?? 3
 ?0 0-1 0.
 -1 0 0 0.
 ?0-1 0 0.
 ?? 4
 ?0-1 0 0.
 ?0 0-1 0.
 -1 0 0 0.
 ?? 5
 ?0 0-1 0.
 ?0-1 0 0.
 -1 0 0 0.
 ?? 6
 ?0 0 1 0.
 ?0 1 0 0.
 ?1 0 0 0.
 ?? 7
 ?0 1 0 0.
 ?0 0 1 0.
 ?1 0 0 0.
 ?? 8
 ?0 0 1 0.
 ?1 0 0 0.
 ?0 1 0 0.
 ?? 9
 ?0 1 0 0.
 ?1 0 0 0.
 ?0 0 1 0.
 ? 10
 ?1 0 0 0.
 ?0 0 1 0.
 ?0 1 0 0.
 ? 11
 ?1 0 0 0.
 ?0 1 0 0.
 ?0 0 1 0.
 ? 12
 Can you help me please! Thanks in advance


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 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

[Wien] dstart

[Jose Alfredo Camargo Martinez]

Indeed, by using their 4feoafm.struct this error appears when running dstart. 
But I think you are ignoring a warning in lstart (invalid atomic configuration) 
and a Warning (WARNING: Specified Element 'go' not RHFS), this can be seen in 
case.outputst.

I built the 2. Struct (using the information in your 4feoafm.struct) and now I 
do not appears any error.

I conclude that his case.struct is poorly constructed.

I send you herewith the case.struct who believes.

pardon my English

 

J. Camargo Mart?nez







De: vandao at urisan.tche.br vandao at urisan.tche.br
Para: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Enviado: mi?,15 junio, 2011 11:30
Asunto: Re: [Wien] dstart


Dears



Sorry to bother you but the error is this: Attached the structure be used:




'DSTART' - can't open unit: 15
'DSTART' -filename: 4feoafm.in2c
'DSTART' -  status: old  form: formatted


















 When I try to run the following structure appears the error: Could
 someone
 help me

 Not really!

 Did you READ the error mesage ???

 You should understand that you are missing a file ...

 does it exist ?

 ls -als *.in*

 check the list. Most likely you may find various teste.in* files, but not
 teste.in2 or teste.in2c

 The struct file you attached is incomplete. It does not contain symmetry
 operations.

 Did you usew2web to generate the structure ???

 Did you runinit_lapw   (WITHOUT previous error messages ?)





 'DSTART' - can't open unit: 15
   'DSTART' -filename: teste.in2c
   'DSTART' -  status: old  form: formatted



 Annex



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 Wien at zeus.theochem.tuwien.ac.at
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 --
 -
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
 -
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[Wien] dstart

[van...@urisan.tche.br]

Dears



Sorry to bother you but the error is this: Attached the structure be used:




'DSTART' - can't open unit: 15
 'DSTART' -filename: 4feoafm.in2c
 'DSTART' -  status: old  form: formatted


















 When I try to run the following structure appears the error: Could
 someone
 help me

 Not really!

 Did you READ the error mesage ???

 You should understand that you are missing a file ...

 does it exist ?

 ls -als *.in*

 check the list. Most likely you may find various teste.in* files, but not
 teste.in2 or teste.in2c

 The struct file you attached is incomplete. It does not contain symmetry
 operations.

 Did you usew2web to generate the structure ???

 Did you runinit_lapw   (WITHOUT previous error messages ?)





 'DSTART' - can't open unit: 15
   'DSTART' -filename: teste.in2c
   'DSTART' -  status: old  form: formatted



 Annex



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 --
 -
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
 -
 ___
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 Wien at zeus.theochem.tuwien.ac.at
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[Wien] DSTART

[van...@urisan.tche.br]

Dear Users

 This coming the error:

STOP DSTART - Error
0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w





 Could someone help me

[Wien] DSTART

[Lyudmila V. Dobysheva]

Tue 31 May 2011 16:35:23 vandao at urisan.tche.br:
  This coming the error:
 STOP DSTART - Error
 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w
  Could someone help me

Nobody can. Too small information.

Best wishes
  Lyudmila Dobysheva 
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
lyuka17 at mail.ru
lyu at otf.fti.udmurtia.su
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] dstart error for defect calculation

[Yurko Natanzon]

Dear wien2k users,
I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
case of one electron being removed from the one hydrogen atom. To do
this, I've constructed 2x2x2 supercell and try to follow the
instructions described in this paper
(http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf). I replace
one of the hydrogen atoms by H1 symbol to break the symmetry and
introduce an impurity.

Then I run sgroup and copy struct_sgroup to .struct. After that I run
init_lapw and get the following error at the dstart stage:

   dstart  (17:27:40) forrtl: severe (64): input conversion error, unit 
 15, file /home/natanzon/wien2k/jobs/srh2/srh2.in2
Image  PCRoutineLineSource
dstart 080B2878  Unknown   Unknown  Unknown
dstart 080B1011  Unknown   Unknown  Unknown
dstart 080895CB  Unknown   Unknown  Unknown
dstart 0806696A  Unknown   Unknown  Unknown
dstart 08074787  Unknown   Unknown  Unknown
dstart 0807372D  Unknown   Unknown  Unknown
dstart 08052D8A  init_  72  init.f
dstart 08052049  MAIN__  9  dstart.f
dstart 080497A6  Unknown   Unknown  Unknown
libc.so.6  001276E5  Unknown   Unknown  Unknown
dstart 080496D1  Unknown   Unknown  Unknown
0.003u 0.000s 0:00.00 0.0%  0+0k 0+16io 0pf+0w
error: command   /home/natanzon/wien2k/source/dstart dstart.def   failed

Could you please guide me, what I've done wrong? I is strange, because
when I wanted to introduce an impurity for the metal atom, there were
no such a problem. I attach a struct file which causes the error.

with kind regards,
Yurko

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodnicza?ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
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[Wien] dstart error for defect calculation

[Laurence Marks]

You need H 1 not H1 -- atomic symbols require 2 characters, with
additional type in the 3rd (and/or 4th).

2009/7/20 Yurko Natanzon yurko.natanzon at gmail.com:
 Dear wien2k users,
 I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
 case of one electron being removed from the one hydrogen atom. To do
 this, I've constructed 2x2x2 supercell and try to follow the
 instructions described in this paper
 (http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf). I replace
 one of the hydrogen atoms by H1 symbol to break the symmetry and
 introduce an impurity.

 Then I run sgroup and copy struct_sgroup to .struct. After that I run
 init_lapw and get the following error at the dstart stage:

 ? dstart ? ? ?(17:27:40) forrtl: severe (64): input conversion error, unit 
 15, file /home/natanzon/wien2k/jobs/srh2/srh2.in2
 Image ? ? ? ? ? ? ?PC ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source
 dstart ? ? ? ? ? ? 080B2878 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 dstart ? ? ? ? ? ? 080B1011 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 dstart ? ? ? ? ? ? 080895CB ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 dstart ? ? ? ? ? ? 0806696A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 dstart ? ? ? ? ? ? 08074787 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 dstart ? ? ? ? ? ? 0807372D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 dstart ? ? ? ? ? ? 08052D8A ?init_ ? ? ? ? ? ? ? ? ? ? ?72 ?init.f
 dstart ? ? ? ? ? ? 08052049 ?MAIN__ ? ? ? ? ? ? ? ? ? ? ?9 ?dstart.f
 dstart ? ? ? ? ? ? 080497A6 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 libc.so.6 ? ? ? ? ?001276E5 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 dstart ? ? ? ? ? ? 080496D1 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
 0.003u 0.000s 0:00.00 0.0% ? ? ?0+0k 0+16io 0pf+0w
 error: command ? /home/natanzon/wien2k/source/dstart dstart.def ? failed

 Could you please guide me, what I've done wrong? I is strange, because
 when I wanted to introduce an impurity for the metal atom, there were
 no such a problem. I attach a struct file which causes the error.

 with kind regards,
 Yurko

 --
 Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
 PhD student
 Department for Structural Research (NZ31)
 Henryk Niewodnicza?ski Institute of Nuclear Physics
 Polish Academy of Sciences
 ul. Radzikowskiego 152,
 31-342 Krakow, Poland
 E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.

[Wien] DSTART Error duiring TiC initialization

[Peter Blaha]

 Meanwhile, the problem about Fermi energy is still. After SCF finished, I ran 
 bandstructure in Tasks. I uesed the fermi energy from the last cycle in SCF 
 calculation, which is exactly same as the value pointed in edit case.insp 
 window - I didn't run x irrep -p or x lapw2 -band -qtl -c -p. The 
 bandstructrue I calculated is in same figure as that of usersguide but in 
 higher Fermi energy. Why it happened?
 

I don't know.

Maybe you have done it for a different lattice parameter ? (eg. AFTER 
optimize, without restoring the exp. case ?)

[Wien] DSTART fails for 'mini' trying to treat complex case as real

[Oleg Rubel]

Dear Wien2k Users,

I am running WIEN2k_08.1 (Release 14/12/2007) in a 'mini' mode using the 
command

 min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -fc 0.5 -ec 0.0001 -cc 0.001'

In the beginning, I saw a strange error

 DSTART - Error

although dstart runs fine during the initialization (init_lapw). The 
error-file says

 marc-hn:~/wien_work/GaAsBeta2_2x4 cat dstart.error
 'DSTART' - can't open unit: 15
 'DSTART' -filename: GaAsBeta2_2x4.in2
 'DSTART' -  status: old  form: formatted

The structure I calculate is a GaAs surface, which does not have an 
inversion symmetry. Therefore, Wien2k should search for the *.in2c file, 
but it does not as you can see from the error message above.

The dstart.def file (see below) also seems to be constructed for the 
'real' and not for the 'complex' version, although the former dstart.def 
generated after inicialization was 'complex' (not shown here).

 marc-hn:~/wien_work/GaAsBeta2_2x4 cat dstart.def
 6,'GaAsBeta2_2x4.outputd','unknown','formatted',0
 13,'GaAsBeta2_2x4.in0_std','unknown','formatted',0
 14,'GaAsBeta2_2x4.in0','old','formatted',0
 15,'GaAsBeta2_2x4.in2',   'old','formatted',0
 17,'GaAsBeta2_2x4.in1',   'old','formatted',0
 16,'GaAsBeta2_2x4.test','unknown','formatted',0
 20,'GaAsBeta2_2x4.struct',  'old','formatted',0
 81,'GaAsBeta2_2x4.rsp','old','formatted',0
 51,'new_super.clmsum','unknown','formatted',0

According to the log-file below, Wien2k calls 'dstart -super', but '-c' 
switch is missing. Later on 'lapw1' is called with the '-c' option as it 
should be.

 marc-hn:~/wien_work/GaAsBeta2_2x4 cat :log
(init_lapw) options:
 Wed Apr  2 17:05:17 CEST 2008 (x_lapw) nn -f GaAsBeta2_2x4
 Wed Apr  2 17:05:19 CEST 2008 (x) nn
 Wed Apr  2 17:05:27 CEST 2008 (x) sgroup
 Wed Apr  2 17:05:34 CEST 2008 (x) symmetry
 Wed Apr  2 17:05:38 CEST 2008 (x) lstart
 Wed Apr  2 17:08:04 CEST 2008 (x) kgen
 Wed Apr  2 17:09:16 CEST 2008 (x) kgen
 Wed Apr  2 17:09:34 CEST 2008 (x) kgen
 Wed Apr  2 17:09:47 CEST 2008 (x) dstart -c
(min) options: -i 100 -s 10 -j run_lapw -p -I -i 40 -fc 0.5 -ec 0.0001 
-cc 0.001
 GaAsBeta2_2x4.inM has been created automatically
 Wed Apr  2 17:28:13 CEST 2008 (x) dstart -super
(min) recover inm-file  call job run_lapw -p -I -i 40 -fc 0.5 -ec 
0.0001 -cc 0.001
(run_lapw) options: -p -I -i 40 -fc 0.5 -ec 0.0001 -cc 0.001
 Wed Apr  2 17:28:13 CEST 2008 (x) lapw0 -p
 Wed Apr  2 17:34:57 CEST 2008 (x) lapw1 -c -p

In principle 'mini' runs on the base of the density calculated in the 
initialization, but it should not probably be like that.

I will be thankful for any pointers.

Oleg Rubel

===
Faculty of Physics
Philipps University Marburg
Germany