date:20231216

Re: [Wien] WIENncm installation error

2023-12-16 Thread Peter Blaha


Probably the "trivial" beginners error:

x lapw1 -band   "overwrites" case.vector   and the qtls for tetra 
cannot be calculated.
When you want to calculate the qtl-file for spaghetti, you need the 
-band switch for x lapw2 !

Otherwise you must recreate case.vector on the tetrahedral mesh (x lapw1)

And now you must translate my syntax to wienncm ..

Am 16.12.2023 um 13:40 schrieb Safikul Islam:

Dear Sir,

               Thank you so much for the help. For the band structure 
calculations  I have followed your suggestions and executed the 
commands( xncm lapw1 -band > made a case.insp file>xncm spaghetti) one 
after another. It works nicely. I have to check that it is 
correctly detecting the magnetic space group of the non-collinear 
magnetic structure. The same procedure( xncm lapw2 
-qtl>configure_int_lapw>xncm tetra) I am following to calculate dos 
structure. While executing "xncm lapw2 -qtl" I am getting an error 
message : "FERMI -error." Looking forward to your suggestions for the 
dos calculations.


Kind Regards,
Safikul Islam




On Fri, Dec 15, 2023 at 10:10 PM Safikul Islam 
mailto:safikul.physics1...@gmail.com>> 
wrote:


Dear Sir,

             I am getting errors while executing "x tetra" for dos
and "x spaghetti" for band structure calculations with WIENNCM.
Perhaps the executing commands for WIENNCM are different from WIEN2k
commands to calculate band and dos. Eagerly waiting for your
suggestions for sorting out this problem.

Kind Regards,
Safikul Islam




On Fri, Dec 15, 2023 at 12:47 AM Safikul Islam
mailto:safikul.physics1...@gmail.com>> wrote:

Dear Sir,

                 The problem has been sorted out. The error is
due to the 2013 Intel compiler. I am now trying to calculate
band structure and dos using WIENncm. But I am not finding any
source. In the paper titled " Ab initio electronic structure of
metallized NiS2 in the noncollinear magnetic phase"  the band
structure has been calculated using WIENncm.  I am not finding
any commands for the band structure calculation in the WIENncm
manual.


                   Sir, how should I solve this problem? 
Looking for our suggestions eagerly.


Kind Regards,
Safikul Islam







On Thu, Dec 14, 2023 at 5:02 PM Safikul Islam
mailto:safikul.physics1...@gmail.com>> wrote:

Dear Sir,

                I am writing to you regarding the
calculations of WIENncm examples. I am trying to do a test
run of the given examples (febcc,uo2_2k,uo2_3k,Mn3Sn). For
example febcc it is working fine but for other examples I am
getting errors while running WIENncm. The error is as follows.

Error:
runncm with  /home/safikul_akd/WIENNCM/WIENNCM
in cycle 1    ETEST: 0   CTEST: 0
  LAPW0 END
*** glibc detected ***
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free(): invalid
pointer: 0x02ad6d90 ***
=== Backtrace: =
/lib64/libc.so.6[0x3ae0675e5e]
/lib64/libc.so.6[0x3ae0678cad]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
/lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
=== Memory map: 
0040-00552000 r-xp  08:11 194416842 
             /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
00752000-0075d000 rw-p 00152000 08:11 194416842 
             /home/safikul_akd/WIENNCM/WIENNCM/lapw1c

0075d000-00893000 rw-p  00:00 0
0277c000-03334000 rw-p  00:00 0 
             [heap]
3ae020-3ae022 r-xp  08:02 6029314   
             /lib64/ld-2.12.so 
3ae042-3ae0421000 r--p 0002 08:02 6029314   
             /lib64/ld-2.12.so 
3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314   
             /lib64/ld-2.12.so 

3ae0422000-3ae0423000 rw-p  00:00 0
3ae060-3ae078b000 r-xp  08:02 6045824   
             /lib64/libc-2.12.so 
3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824   
             /lib64/libc-2.12.so 
3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824

Re: [Wien] WIENncm installation error

2023-12-16 Thread Safikul Islam

Dear Sir,

  Thank you so much for the help. For the band structure
calculations  I have followed your suggestions and executed the commands(
xncm lapw1 -band > made a case.insp file>xncm spaghetti) one after another.
It works nicely. I have to check that it is correctly detecting the
magnetic space group of the non-collinear magnetic structure. The same
procedure( xncm lapw2 -qtl>configure_int_lapw>xncm tetra) I am following to
calculate dos structure. While executing "xncm lapw2 -qtl" I am getting an
error message : "FERMI -error." Looking forward to your suggestions for the
dos calculations.

Kind Regards,
Safikul Islam




On Fri, Dec 15, 2023 at 10:10 PM Safikul Islam <
safikul.physics1...@gmail.com> wrote:

> Dear Sir,
>
> I am getting errors while executing "x tetra" for dos and "x
> spaghetti" for band structure calculations with WIENNCM. Perhaps the
> executing commands for WIENNCM are different from WIEN2k commands to
> calculate band and dos. Eagerly waiting for your suggestions for sorting
> out this problem.
>
> Kind Regards,
> Safikul Islam
>
>
>
>
> On Fri, Dec 15, 2023 at 12:47 AM Safikul Islam <
> safikul.physics1...@gmail.com> wrote:
>
>> Dear Sir,
>>
>> The problem has been sorted out. The error is due to the
>> 2013 Intel compiler. I am now trying to calculate band structure and dos
>> using WIENncm. But I am not finding any source. In the paper titled " Ab
>> initio electronic structure of metallized NiS2 in the noncollinear magnetic
>> phase"  the band structure has been calculated using WIENncm.  I am not
>> finding any commands for the band structure calculation in the WIENncm
>> manual.
>>
>>
>>   Sir, how should I solve this problem?  Looking for our
>> suggestions eagerly.
>>
>> Kind Regards,
>> Safikul Islam
>>
>>
>>
>>
>>
>>
>>
>> On Thu, Dec 14, 2023 at 5:02 PM Safikul Islam <
>> safikul.physics1...@gmail.com> wrote:
>>
>>> Dear Sir,
>>>
>>>I am writing to you regarding the calculations of WIENncm
>>> examples. I am trying to do a test run of the given examples
>>> (febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is working fine but for
>>> other examples I am getting errors while running WIENncm. The error is as
>>> follows.
>>>
>>> Error:
>>> runncm with  /home/safikul_akd/WIENNCM/WIENNCM
>>> in cycle 1ETEST: 0   CTEST: 0
>>>  LAPW0 END
>>> *** glibc detected *** /home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free():
>>> invalid pointer: 0x02ad6d90 ***
>>> === Backtrace: =
>>> /lib64/libc.so.6[0x3ae0675e5e]
>>> /lib64/libc.so.6[0x3ae0678cad]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
>>> /lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
>>> === Memory map: 
>>> 0040-00552000 r-xp  08:11 194416842
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
>>> 00752000-0075d000 rw-p 00152000 08:11 194416842
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
>>> 0075d000-00893000 rw-p  00:00 0
>>> 0277c000-03334000 rw-p  00:00 0
>>> [heap]
>>> 3ae020-3ae022 r-xp  08:02 6029314
>>> /lib64/ld-2.12.so
>>> 3ae042-3ae0421000 r--p 0002 08:02 6029314
>>> /lib64/ld-2.12.so
>>> 3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314
>>> /lib64/ld-2.12.so
>>> 3ae0422000-3ae0423000 rw-p  00:00 0
>>> 3ae060-3ae078b000 r-xp  08:02 6045824
>>> /lib64/libc-2.12.so
>>> 3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824
>>> /lib64/libc-2.12.so
>>> 3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824
>>> /lib64/libc-2.12.so
>>> 3ae098e000-3ae099 rw-p 0018e000 08:02 6045824
>>> /lib64/libc-2.12.so
>>> 3ae099-3ae0994000 rw-p  00:00 0
>>> 3ae0a0-3ae0a02000 r-xp  08:02 6029381
>>> /lib64/libdl-2.12.so
>>> 3ae0a02000-3ae0c02000 ---p 2000 08:02 6029381
>>> /lib64/libdl-2.12.so
>>> 3ae0c02000-3ae0c03000 r--p 2000 08:02 6029381
>>> /lib64/libdl-2.12.so
>>> 3ae0c03000-3ae0c04000 rw-p 3000 08:02 6029381
>>> /lib64/libdl-2.12.so
>>> 3ae120-3ae1283000 r-xp  08:02 6045825
>>> /lib64/libm-2.12.so
>>> 3ae1283000-3ae1482000 ---p 00083000 08:02 6045825
>>> /lib64/libm-2.12.so
>>> 3ae1482000-3ae1483000 r--p 00082000 08:02 6045825
>>> /lib64/libm-2.12.so
>>> 3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825
>>> /lib64/libm-2.12.so
>>> 3ae620-3ae6216000 r-xp  08:02 6045828
>>> /lib64/libgcc_s-4.4.7-20120601.so.1
>>> 3ae6216000-3ae6415000 ---p 00016000 08:02 6045828
>>> /lib64/libgcc_s-4.4.7-20120601.so.1
>>> 3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828
>>> /lib64/libgcc_s-4.4.7-20120601.so.1
>>> 3d6aa0-3d6aa17000 r-xp  08:02 6029317
>>> /lib64/libpthread-2.12.so
>>> 3d6aa17000-3d6ac17000 ---p 00017000

Re: [Wien] lapw1.def failed

2023-12-16 Thread Fecher, Gerhard

Not to forget: where is the structure coming from ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lyudmila 
Dobysheva via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Samstag, 16. Dezember 2023 12:02
An: wien@zeus.theochem.tuwien.ac.at
Cc: Lyudmila Dobysheva
Betreff: Re: [Wien] lapw1.def failed

16.12.2023 10:37, shamik chakrabarti wrote:
> At the 7th cycle I got the following error;
> stop error
> error: command   /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c
> lapw1.def   failed
>  >   lapw1 -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k
> 1064+165016io 8pf+0w
>  >   lapw0 (02:24:23) 176.006u 3.565s 1:16.19 235.6% 0+0k
> 4264+103984io 22pf+0w
> In error file it is written as "Error in LAPW1"

Failed here not lapw1.def, but command lapw1c with a standard argument
lapw1.def
You gave too little information. There should be some info, maybe in
case.dayfile, or .output1, :log
Is it in parallel mode or not?
Try to repeat in terminal the command
x lapw1 -c
sometimes its output is more informative.
What are other settings? case.in* files?
Check what happened in the first six iterations and compare the outputs
with those in the 7th.
Was computer well at that time? maybe some accident problem occurred?
Does the stop repeat at the same place?
and so long, and so forth...

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
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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Re: [Wien] lapw1.def failed

2023-12-16 Thread Lyudmila Dobysheva via Wien

16.12.2023 10:37, shamik chakrabarti wrote:

At the 7th cycle I got the following error;
    stop error
error: command   /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c 
lapw1.def   failed
 >   lapw1     -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k 
1064+165016io 8pf+0w
 >   lapw0     (02:24:23) 176.006u 3.565s 1:16.19 235.6% 0+0k 
4264+103984io 22pf+0w

In error file it is written as "Error in LAPW1"

Failed here not lapw1.def, but command lapw1c with a standard argument 
lapw1.def
You gave too little information. There should be some info, maybe in 
case.dayfile, or .output1, :log

Is it in parallel mode or not?
Try to repeat in terminal the command
x lapw1 -c
sometimes its output is more informative.
What are other settings? case.in* files?
Check what happened in the first six iterations and compare the outputs 
with those in the 7th.
Was computer well at that time? maybe some accident problem occurred? 
Does the stop repeat at the same place?

and so long, and so forth...

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
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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Re: [Wien] WIENncm installation error

2023-12-16 Thread Fecher, Gerhard

I get no error
I just calculated the band structure of Fe bcc using the non-collinear 
WIEN2kNCM code without any problems !

copy or make a case.klist_band file
run lapw1 -band(note: ncm has only 
lapw1c)
make a case.insp input file
run spaghetti

Note1: It is xncm and NOT x from the regular Wien2k version to run the programs 
!
If the energy files do not have a different format, then it might be possible 
to run spaghetti of the regular version. I did not check that

Note2: the magnetic space group may differ from the nonmagnetic one, take care 
about the correct klist_band

Note3: spin up/down may not make sense due to site dependent directions of the 
magnetic moments, in general the spin polarisation is a vector and has not only 
a z-component.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Freitag, 15. Dezember 2023 20:05
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] WIENncm installation error

It does not help when you let us know that you get an error .

Am 15.12.2023 um 17:40 schrieb Safikul Islam:
Dear Sir,

I am getting errors while executing "x tetra" for dos and "x 
spaghetti" for band structure calculations with WIENNCM. Perhaps the executing 
commands for WIENNCM are different from WIEN2k commands to calculate band and 
dos. Eagerly waiting for your suggestions for sorting out this problem.

Kind Regards,
Safikul Islam

x.html

--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] WIENncm installation error

Re: [Wien] WIENncm installation error

Re: [Wien] lapw1.def failed

Re: [Wien] lapw1.def failed

Re: [Wien] WIENncm installation error

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