[Wien] error in dstart

2017-11-05 Thread Sri Muralikrishna Molli, Physics, SSSIHL 
Dear All

While running a band structure calculation, I got the following error:

*dstart: error while loading shared libraries: libmkl_intel_lp64.so: cannot
open shared object file: No such file or directory*

Could someone help me to resolve this issue?

Thanks and Regards

Muralikrishna M
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[Wien] error in DSTART

2014-01-19 Thread s07tf005 
Dear wien2k users and developer,

I am running this case (GdY.struct)
Title
Lattice type:P
Lattice parameters in Å
a=b=c=10.5034375
α=β=γ=90.000
Inequivalent Atoms:2
Atom1:Gd Z=64.0 RMT=2.5
 Pos 1:X=0.000 Y=0.000 Z=0.000
 Pos 2:X=0.500 Y=0.000 Z=0.500
 Pos 3:X=0.000 Y=0.500 Z=0.500
 Pos 4:X=0.500 Y=0.500 Z=0.000
 Pos 5:X=0.250 Y=0.250 Z=0.000
 Pos 6:X=0.750 Y=0.250 Z=0.000
 Pos 7:X=0.250 Y=0.750 Z=0.000
 Pos 8:X=0.750 Y=0.750 Z=0.000
 Pos 9:X=0.250 Y=0.250 Z=0.500
 Pos 10:X=0.750 Y=0.250 Z=0.500
 Pos 11:X=0.250 Y=0.750 Z=0.500
 Pos 12:X=0.750 Y=0.750 Z=0.500
Atom2:Y Z=39.0 RMT=2.5
 Pos 1:X=0.500 Y=0.000 Z=0.000
 Pos 2:X=0.000 Y=0.500 Z=0.000
 Pos 3:X=0.000 Y=0.000 Z=0.500
 Pos 4:X=0.500 Y=0.500 Z=0.500
 Pos 5:X=0.250 Y=0.000 Z=0.250
 Pos 6:X=0.250 Y=0.000 Z=0.750
 Pos 7:X=0.750 Y=0.000 Z=0.250
 Pos 8:X=0.750 Y=0.000 Z=0.750
 Pos 9:X=0.250 Y=0.500 Z=0.250
 Pos 10:X=0.250 Y=0.500 Z=0.750
 Pos 11:X=0.750 Y=0.500 Z=0.250
 Pos 12:X=0.750 Y=0.500 Z=0.750
 Pos 13:X=0.000 Y=0.250 Z=0.250
 Pos 14:X=0.000 Y=0.250 Z=0.750
 Pos 15:X=0.000 Y=0.750 Z=0.250
 Pos 16:X=0.000 Y=0.750 Z=0.750
 Pos 17:X=0.500 Y=0.250 Z=0.250
 Pos 18:X=0.500 Y=0.250 Z=0.750
 Pos 19:X=0.500 Y=0.750 Z=0.250
 Pos 20:X=0.500 Y=0.750 Z=0.750


During the initialization ,I get the following error

error in DSTART
'ROTDEF'-no symmetry oprration found
'ROTDEF'-for jatom, index 1 2
'ROTDEF'-atomposition of jatom 0.000 0.000 0.000
'ROTDEF'-atomposition of index 0.500 0.000 0.500


there is a solution?
Thank you for reading this mail.
Any comment will be very helpful for me.


--
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[Wien] Error in dstart

2014-06-01 Thread Farshad Nejadsattari 
Dear Developers and users,

   I am working on a monoclinic structure with space group C2/m (12),
although this space group is not supported in the structgen on w2web
interface I managed to convert it properly by hand and started the
initialization though in the 18th phase of the initialization I ended up
with this error:



forrtl: severe (24): end-of-file during read, unit 81, file
/home/hpc2768/Examples/Al13Fe4/Al13Fe4.rsp
Image  PCRoutineLineSource

dstart 004B912A  Unknown   Unknown  Unknown
dstart 004B7C26  Unknown   Unknown  Unknown
dstart 00476630  Unknown   Unknown  Unknown
dstart 00440C5E  Unknown   Unknown  Unknown
dstart 0044019F  Unknown   Unknown  Unknown
dstart 00452D46  Unknown   Unknown  Unknown
dstart 0040F6F1  init_ 132  init.F
dstart 0040E709  MAIN__ 15  dstart.F
dstart 00403BFC  Unknown   Unknown  Unknown
libc.so.6  00395FA1ED1D  Unknown   Unknown  Unknown
dstart 00403B09  Unknown   Unknown  Unknown
0.002u 0.013s 0:00.03 33.3% 0+0k 8+24io 0pf+0w
error: command   /u1/work/hpcg1444/WIEN2K/test-build/dstart dstart.def
failed



I would like to know where this error is originating from and your
assistance in resolving this problem is truly appreciated, I will add my
case.struct file if more information is necessary.

with regards,

Farshad Nejadsattari

PhD Candidate in Condensed matter Physics
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[Wien] Error in dstart

2016-08-30 Thread Shakeel Khandy 
Dear Wien2k Users,

Please help me to sort out the propblem.

While initilizing Mo2C structure in 194 spacegroup, i got the following
error

At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w


When i checked the case.ino, it was empty


With regards
*Shakeel Ahmad Khandy*
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[Wien] error in dstart

2011-04-16 Thread Pooja Rana 
Respected Prof. Blaha and Dear Wien2k users,


Presently i am working with NaCl structure. During the initialisation of the 
structure it stops on x dstart with showing an error given below:

Error, structure doesnot appear to have variable positions!
Pairhess - Error. check file pairhess.error.
0.001u   0.004s  0:00.00   0.0%0+0k   0+0io   0pf+0w

In order to solve the above mentioned problem , we have check dstart.error file 
in our subdirectory but unable to find the solution.

Kindly help me by suggesting me the approperiate way to solve the problem.

with thanks and kind  regards,

 Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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[Wien] error in dstart

2011-04-16 Thread Laurence Marks 
This is not dstart, this is pairhess. Are you doing a minimization for
a structure with no variable atomic positions?

2011/4/16 Pooja Rana :
> Respected Prof. Blaha and Dear Wien2k users,
>
> Presently i am working with NaCl structure. During the initialisation of the
> structure it stops on x dstart with showing an error given below:
>
> Error, structure doesnot appear to have variable positions!
> Pairhess - Error. check file pairhess.error.
> 0.001u ? ? ? ? ? 0.004s? 0:00.00 ? ? ? ? ? 0.0%??? 0+0k?? 0+0io
> 0pf+0w
>
> In order to solve the above mentioned problem , we have check dstart.error
> file in our subdirectory but unable to find the solution.
>
> Kindly help me by suggesting me the approperiate way to solve the problem.
>
> with thanks and kind regards,
>
> Pooja Rana
> Research Scholar
> Condensed Matter Theory Group
> School of Studies In Physics
> Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
>
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>



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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/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

Re: [Wien] error in dstart

2017-11-05 Thread Gavin Abo 
Seems a bit odd.  Usually, if you see that error, it first occurs 
earlier during initialization (i.e., dstart in init_lapw) or during a 
lapw step during the scf calculation [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04721.html 
].


It depends a bit on how you configure and use your system.

First, I would check that the libmkl_intel_lp64.so exists in my Intel 
ifort installation:
username@computername:~/Desktop$ ls -l 
/opt/intel/mkl/lib/intel64/libmkl_intel_lp64.so
-rwxr-xr-x 1 root root 6797610 Oct 11  2013 
/opt/intel/mkl/lib/intel64/libmkl_intel_lp64.so


Next, I would locate where my compilervars.sh exists in my Intel ifort 
installation:


username@computername:~/Desktop$ ls -l /opt/intel/bin/compilervars.sh
lrwxrwxrwx 1 root root 33 Feb 20  2016 /opt/intel/bin/compilervars.sh -> 
../composerxe/bin/compilervars.sh


Then, I would check if my source line exists and is correct in my 
.bashrc file [ 
https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers 
]:


username@computername:~/Desktop$ grep "compilervars.sh" ~/.bashrc
source /opt/intel/bin/compilervars.sh intel64

Note: The above paths might be different and could change depending on 
the Intel ifort version you are using and were you set it to be installed.


There might be a few old systems out there were the .bashrc doesn't 
work, such that a conf file might need to be used instead [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08016.html 
].


Following that, I would close and open a new terminal, or restart the 
system, to reload the new .bashrc settings [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16577.html 
].


If using a queuing system, I would check the queuing system's 
documentation and internet to see if my job script needs anything 
special to propagate my environmental variables out to the nodes. For 
example, PBS might need a directive command added to the job script [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16338.html 
]: #PBS -V


If using w2web, I would either kill w2web, or restart the system, then 
execute w2web again to reload the new .bashrc settings for it [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07979.html 
].


Another possible solution should be to use static instead of dynamic 
linking:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08510.html
http://www.ghfecher.de/Fecher_CompileIntel.pdf
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16548.html

However, this currently may be more difficult to do with the latest 
WIEN2k 17.1 version:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16669.html

On 11/5/2017 1:39 AM, Sri Muralikrishna Molli, Physics, SSSIHL wrote:

Dear All

While running a band structure calculation, I got the following error:

/dstart: error while loading shared libraries: libmkl_intel_lp64.so: 
cannot open shared object file: No such file or directory/


Could someone help me to resolve this issue?

Thanks and Regards

Muralikrishna M
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[Wien] Error in dstart phase

2018-01-29 Thread Hamdy Barkaoui 
Dear users,
I am running Wien under fortran compiler. The purpose of my calculations is to 
have the vibration modes of PbBr4 (1D chain).To do so, I generated, using the 
Phonopy program, 30 supercells starting from the PbBr4.struct. The problem is 
that I did not achieve the initialization. After running init_lapw from a 
terminal on one of these supercells (001.struct; attached file), and choosing 
the default parameters (except for Rkmax=5), I obtained the following error 
(dstart phase):
starting parallel dstart at lundi 29 janvier 2018, 17:48:36 (UTC+0100) 
.machine0 : processorsrunning dstart in single modeforrtl: severe (174): 
SIGSEGV, segmentation fault occurredImage              PC                
Routine            Line        Source             dstart             
004C7735  Unknown               Unknown  Unknowndstart             
004C54F7  Unknown               Unknown  Unknowndstart             
00474DF4  Unknown               Unknown  Unknowndstart             
00474C06  Unknown               Unknown  Unknowndstart             
004307A9  Unknown               Unknown  Unknowndstart             
004344E0  Unknown               Unknown  Unknownlibpthread.so.0    
7F53C2B8C330  Unknown               Unknown  Unknowndstart             
00404B2E  reallocate_mp_dor         224  module.Fdstart             
0040D343  recpr_                    210  recpr.fdstart             
00410E9B  make_inter_                21  make_inter.Fdstart             
0040E54B  MAIN__                     21  dstart.Fdstart             
004030DE  Unknown               Unknown  Unknownlibc.so.6          
7F53C1F8DF45  Unknown               Unknown  Unknowndstart             
00402FE9  Unknown               Unknown  Unknown5.6u 0.0s 0:05.85 97.9% 
0+0k 0+60008io 0pf+0werror: command   /home/versus/wien2k/dstartpara -c 
dstart.def   failed
I tried 2 others .struct files and I got the same error. The 001.struct seems 
to be right. So I really don't understand what is happening. It would be great 
if someone can help resolving this case.
Best,
Hamdi



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

2014-01-19 Thread Peter Blaha 
It cannot by "YGd", since it has 12 Gd atoms and 20 Y !!

I'm pretty sure you neglected previous recommendations by sgroup
(or error messages by symmetry).

You cannot have a position which is 20 fold. This does not exist in nature.

Is this not an FCC cell ???

You have to follow the suggestions of sgroup.

On 01/20/2014 05:29 AM, s07tf...@mail.saitama-u.ac.jp wrote:
> Dear wien2k users and developer,
> 
> I am running this case (GdY.struct)
> Title
> Lattice type:P
> Lattice parameters in Å
> a=b=c=10.5034375
> α=β=γ=90.000
> Inequivalent Atoms:2
> Atom1:Gd Z=64.0 RMT=2.5
>   Pos 1:X=0.000 Y=0.000 Z=0.000
>   Pos 2:X=0.500 Y=0.000 Z=0.500
>   Pos 3:X=0.000 Y=0.500 Z=0.500
>   Pos 4:X=0.500 Y=0.500 Z=0.000
>   Pos 5:X=0.250 Y=0.250 Z=0.000
>   Pos 6:X=0.750 Y=0.250 Z=0.000
>   Pos 7:X=0.250 Y=0.750 Z=0.000
>   Pos 8:X=0.750 Y=0.750 Z=0.000
>   Pos 9:X=0.250 Y=0.250 Z=0.500
>   Pos 10:X=0.750 Y=0.250 Z=0.500
>   Pos 11:X=0.250 Y=0.750 Z=0.500
>   Pos 12:X=0.750 Y=0.750 Z=0.500
> Atom2:Y Z=39.0 RMT=2.5
>   Pos 1:X=0.500 Y=0.000 Z=0.000
>   Pos 2:X=0.000 Y=0.500 Z=0.000
>   Pos 3:X=0.000 Y=0.000 Z=0.500
>   Pos 4:X=0.500 Y=0.500 Z=0.500
>   Pos 5:X=0.250 Y=0.000 Z=0.250
>   Pos 6:X=0.250 Y=0.000 Z=0.750
>   Pos 7:X=0.750 Y=0.000 Z=0.250
>   Pos 8:X=0.750 Y=0.000 Z=0.750
>   Pos 9:X=0.250 Y=0.500 Z=0.250
>   Pos 10:X=0.250 Y=0.500 Z=0.750
>   Pos 11:X=0.750 Y=0.500 Z=0.250
>   Pos 12:X=0.750 Y=0.500 Z=0.750
>   Pos 13:X=0.000 Y=0.250 Z=0.250
>   Pos 14:X=0.000 Y=0.250 Z=0.750
>   Pos 15:X=0.000 Y=0.750 Z=0.250
>   Pos 16:X=0.000 Y=0.750 Z=0.750
>   Pos 17:X=0.500 Y=0.250 Z=0.250
>   Pos 18:X=0.500 Y=0.250 Z=0.750
>   Pos 19:X=0.500 Y=0.750 Z=0.250
>   Pos 20:X=0.500 Y=0.750 Z=0.750
> 
> 
> During the initialization ,I get the following error
> 
> error in DSTART
> 'ROTDEF'-no symmetry oprration found
> 'ROTDEF'-for jatom, index 1 2
> 'ROTDEF'-atomposition of jatom 0.000 0.000 0.000
> 'ROTDEF'-atomposition of index 0.500 0.000 0.500
> 
> 
> there is a solution?
> Thank you for reading this mail.
> Any comment will be very helpful for me.
> 
> 
> --
> Bachelor Student in Japan
> 
> 
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-- 

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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] Error in dstart

2014-06-01 Thread Gavin Abo 
That can happen if you did not run "x lstart" or there can be an earlier 
problem (typically, from an improper case.inst or case.struct) such that 
the running of "x lstart" is unsuccessful 
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07603.html].


On 6/1/2014 6:54 PM, Farshad Nejadsattari wrote:

Dear Developers and users,

   I am working on a monoclinic structure with space group C2/m (12), 
although this space group is not supported in the structgen on w2web 
interface I managed to convert it properly by hand and started the 
initialization though in the 18th phase of the initialization I ended 
up with this error:




forrtl: severe (24): end-of-file during read, unit 81, file 
/home/hpc2768/Examples/Al13Fe4/Al13Fe4.rsp

Image  PCRoutine  LineSource
dstart 004B912A  Unknown Unknown  Unknown
dstart 004B7C26  Unknown Unknown  Unknown
dstart 00476630  Unknown Unknown  Unknown
dstart 00440C5E  Unknown Unknown  Unknown
dstart 0044019F  Unknown Unknown  Unknown
dstart 00452D46  Unknown Unknown  Unknown
dstart 0040F6F1  init_ 132  init.F
dstart 0040E709  MAIN__ 15  dstart.F
dstart 00403BFC  Unknown Unknown  Unknown
libc.so.6  00395FA1ED1D  Unknown Unknown  Unknown
dstart 00403B09  Unknown Unknown  Unknown
0.002u 0.013s 0:00.03 33.3%0+0k 8+24io 0pf+0w
error: command   /u1/work/hpcg1444/WIEN2K/test-build/dstart dstart.def 
  failed




I would like to know where this error is originating from and your 
assistance in resolving this problem is truly appreciated, I will add 
my case.struct file if more information is necessary.


with regards,

Farshad Nejadsattari

PhD Candidate in Condensed matter Physics


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Re: [Wien] Error in dstart

2016-08-31 Thread Lyudmila Dobysheva 

31.08.2016 10:24, Shakeel Khandy wrote:

While initilizing Mo2C structure in 194 spacegroup, i got the following
error
At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w

> When i checked the case.ino, it was empty

You mean *in0? The initialization was not completed. Likely that it had 
errors. Better repeat it in a fresh directory with great attention to 
details and all warnings in terminal and outputs, check all files 
*.error after it ends.


If you fail, in the following letter, give more info and better send the 
struct file, it's likely to be wrong.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
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Re: [Wien] Error in dstart

2016-08-31 Thread Shahrzad Esfandiari 
Hi
Check the struct file, it's likely to be wrong.

On Wed, Aug 31, 2016 at 1:43 PM, Lyudmila Dobysheva  wrote:

> 31.08.2016 10:24, Shakeel Khandy wrote:
>
>> While initilizing Mo2C structure in 194 spacegroup, i got the following
>> error
>> At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp')
>> Fortran runtime error: End of file
>> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
>>
> > When i checked the case.ino, it was empty
>
> You mean *in0? The initialization was not completed. Likely that it had
> errors. Better repeat it in a fresh directory with great attention to
> details and all warnings in terminal and outputs, check all files *.error
> after it ends.
>
> If you fail, in the following letter, give more info and better send the
> struct file, it's likely to be wrong.
>
> Best wishes
>   Lyudmila Dobysheva
> --
> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> 426001 Izhevsk, ul.Kirova 132
> RUSSIA
> --
> Tel.:7(3412) 432045(office), 722529(Fax)
> E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
> lyuk...@gmail.com (home)
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Re: [Wien] Error in dstart

2016-08-31 Thread Shakeel Khandy 
Dear Sir, The structure File of Mo2C is mentioned below

Title

H   LATTICE,NONEQUIV.ATOMS:  2
194_P63/mmc
MODE OF CALC=RELA
unit=ang
  5.692500  5.692500  8.960102 90.00
90.00120.00
ATOM  -1: X=0.3000 Y=0.6000 Z=0.2500
  MULT= 6  ISPLIT= 8
  -1: X=0.7000 Y=0.4000 Z=0.7500
  -1: X=0.7000 Y=0.3000 Z=0.7500
  -1: X=0.3000 Y=0.7000 Z=0.2500
  -1: X=0.6000 Y=0.3000 Z=0.7500
  -1: X=0.4000 Y=0.7000 Z=0.2500
Mo1NPT=  781  R0=0.1000 RMT=0.2500   Z:
42.0
LOCAL ROT MATRIX:   -0.000 0.8660254 0.500
 0.000-0.500 0.8660254
 1.000 0.000 0.000
ATOM  -2: X=0. Y=0. Z=0.5000
  MULT= 2  ISPLIT= 4
  -2: X=0. Y=0. Z=0.
C 1NPT=  781  R0=0.0001 RMT=1.   Z:
6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 1 0 0.
-1 0 0-0.
 0 0 1 0.
   2
-1 0 0 0.
 0-1 0-0.
 0 0-1 0.
   3
-1 1 0 0.
 0 1 0 0.
 0 0 1 0.
   4
 0-1 0 0.
-1 0 0-0.
 0 0 1 0.
   5
 0 1 0 0.
-1 1 0 0.
 0 0-1 0.
   6
 0-1 0 0.
 1-1 0-0.
 0 0 1 0.
   7
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   8
 1-1 0 0.
 0-1 0-0.
 0 0-1 0.
   9
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  10
 1-1 0 0.
 1 0 0 0.
 0 0-1 0.
  11
 1 0 0 0.
 1-1 0-0.
 0 0 1 0.
  12
 0 1 0 0.
-1 1 0 0.
 0 0 1 0.5000
  13
 0-1 0 0.
 1-1 0-0.
 0 0-1 0.5000
  14
-1 1 0 0.
 0 1 0 0.
 0 0-1 0.5000
  15
-1 0 0 0.
-1 1 0 0.
 0 0 1 0.5000
  16
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  17
 0-1 0 0.
-1 0 0-0.
 0 0-1 0.5000
  18
 1-1 0 0.
 0-1 0-0.
 0 0 1 0.5000
  19
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.5000
  20
-1 1 0 0.
-1 0 0-0.
 0 0-1 0.5000
  21
-1 0 0 0.
 0-1 0-0.
 0 0 1 0.5000
  22
 1-1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  23
 1 0 0 0.
 1-1 0-0.
 0 0-1 0.5000
  24



With Regards
Shakeel
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Re: [Wien] Error in dstart

2016-08-31 Thread Peter Blaha 

Your RMT values are far too small. This is a completely wrong structure.

a) It is not Mo2C, but your stoichiometry is 3:1 !

b) Mo-Mo distances should be such that RMTs of at least 1.6-2.0 are 
possible.


On 09/01/2016 07:54 AM, Shakeel Khandy wrote:

Dear Sir, The structure File of Mo2C is mentioned below

Title

H   LATTICE,NONEQUIV.ATOMS:  2
194_P63/mmc
MODE OF CALC=RELA
unit=ang
  5.692500  5.692500  8.960102 90.00
90.00120.00
ATOM  -1: X=0.3000 Y=0.6000 Z=0.2500
  MULT= 6  ISPLIT= 8
  -1: X=0.7000 Y=0.4000 Z=0.7500
  -1: X=0.7000 Y=0.3000 Z=0.7500
  -1: X=0.3000 Y=0.7000 Z=0.2500
  -1: X=0.6000 Y=0.3000 Z=0.7500
  -1: X=0.4000 Y=0.7000 Z=0.2500
Mo1NPT=  781  R0=0.1000 RMT=0.2500   Z:
42.0
LOCAL ROT MATRIX:   -0.000 0.8660254 0.500
 0.000-0.500 0.8660254
 1.000 0.000 0.000
ATOM  -2: X=0. Y=0. Z=0.5000
  MULT= 2  ISPLIT= 4
  -2: X=0. Y=0. Z=0.
C 1NPT=  781  R0=0.0001 RMT=1.   Z:
6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.
 0 0-1 0.
   1
-1 1 0 0.
-1 0 0-0.
 0 0 1 0.
   2
-1 0 0 0.
 0-1 0-0.
 0 0-1 0.
   3
-1 1 0 0.
 0 1 0 0.
 0 0 1 0.
   4
 0-1 0 0.
-1 0 0-0.
 0 0 1 0.
   5
 0 1 0 0.
-1 1 0 0.
 0 0-1 0.
   6
 0-1 0 0.
 1-1 0-0.
 0 0 1 0.
   7
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   8
 1-1 0 0.
 0-1 0-0.
 0 0-1 0.
   9
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  10
 1-1 0 0.
 1 0 0 0.
 0 0-1 0.
  11
 1 0 0 0.
 1-1 0-0.
 0 0 1 0.
  12
 0 1 0 0.
-1 1 0 0.
 0 0 1 0.5000
  13
 0-1 0 0.
 1-1 0-0.
 0 0-1 0.5000
  14
-1 1 0 0.
 0 1 0 0.
 0 0-1 0.5000
  15
-1 0 0 0.
-1 1 0 0.
 0 0 1 0.5000
  16
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  17
 0-1 0 0.
-1 0 0-0.
 0 0-1 0.5000
  18
 1-1 0 0.
 0-1 0-0.
 0 0 1 0.5000
  19
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.5000
  20
-1 1 0 0.
-1 0 0-0.
 0 0-1 0.5000
  21
-1 0 0 0.
 0-1 0-0.
 0 0 1 0.5000
  22
 1-1 0 0.
 1 0 0 0.
 0 0 1 0.5000
  23
 1 0 0 0.
 1-1 0-0.
 0 0-1 0.5000
  24



With Regards
Shakeel





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--

  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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] Error in dstart phase

2018-01-29 Thread Gavin Abo 
What Intel Fortran version did you use to compile WIEN2k (e.g., terminal 
command: ifort -v)?  What serial compiler settings did you use to build 
dstart in single mode (e.g., terminal command: cat 
$WIENROOT/WIEN2k_OPTIONS)?


There is a higher chance that the error is caused by a broken version of 
the Intel Fortran or a problem with the compiler settings (e.g., try 
compiling with -O0 to see if that helps [1], and check that your are 
compiling with lp64 and NOT compiling with ilp64 as maybe that could 
cause that error [2]).


username@computername:~/wiendata/001$ ls -l
total 16
-rw-r--r-- 1 username username 13183 Jan 29 19:20 001.struct
username@computername:~/wiendata/001$ init_lapw -b -rkmax 5
...
>   dstart -c -p    (20:02:27) starting parallel dstart at Mon Jan 29 
20:02:27 MST 2018

 .machine0 : processors
running dstart in single mode
DSTART ENDS
315.2u 0.7s 5:16.13 99.9% 0+0k 0+269168io 0pf+0w
-> new 001.in0 generated
  init_lapw finished ok

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04147.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08707.html


On 1/29/2018 1:27 PM, Hamdy Barkaoui wrote:

Dear users,

I am running Wien under fortran compiler. The purpose of my 
calculations is to have the vibration modes of PbBr4 (1D chain).
To do so, I generated, using the Phonopy program, 30 supercells 
starting from the PbBr4.struct. The problem is that I did not
achieve the initialization. After running init_lapw from a terminal on 
one of these supercells (001.struct; attached file), and choosing the 
default parameters (except for Rkmax=5), I obtained the following 
error (dstart phase):


starting parallel dstart at lundi 29 janvier 2018, 17:48:36 (UTC+0100)
 .machine0 : processors
running dstart in single mode
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC   Routine            Line        Source
dstart  004C7735  Unknown               Unknown  Unknown
dstart  004C54F7  Unknown               Unknown  Unknown
dstart  00474DF4  Unknown               Unknown  Unknown
dstart  00474C06  Unknown               Unknown  Unknown
dstart  004307A9  Unknown               Unknown  Unknown
dstart  004344E0  Unknown               Unknown  Unknown
libpthread.so.0 7F53C2B8C330  Unknown               Unknown  Unknown
dstart  00404B2E  reallocate_mp_dor         224  module.F
dstart  0040D343  recpr_                    210  recpr.f
dstart  00410E9B  make_inter_                21 make_inter.F
dstart  0040E54B  MAIN__                     21  dstart.F
dstart  004030DE  Unknown               Unknown  Unknown
libc.so.6 7F53C1F8DF45  Unknown               Unknown  Unknown
dstart  00402FE9  Unknown               Unknown  Unknown
5.6u 0.0s 0:05.85 97.9% 0+0k 0+60008io 0pf+0w
error: command  /home/versus/wien2k/dstartpara -c dstart.def   failed

I tried 2 others .struct files and I got the same error. The 
001.struct seems to be right. So I really don't understand
what is happening. It would be great if someone can help resolving 
this case.


Best,

Hamdi
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Re: [Wien] Error in dstart phase

2018-01-30 Thread Hamdy Barkaoui 
 Thank you so much M.Abo,
I replaced ilp64 by lp64 and I also typed the command "ulimit-s unlimited" in 
the terminal as shown in [1]. Now it is working perfectly.
Best Regards,
Hamdy 
Le mardi 30 janvier 2018 à 04:31:12 UTC+1, Gavin Abo  
a écrit :  
 
  
What Intel Fortran version did you use to compile WIEN2k (e.g., terminal 
command: ifort -v)?  What serial compiler settings did you use to build dstart 
in single mode (e.g., terminal command: cat $WIENROOT/WIEN2k_OPTIONS)?
 
There is a higher chance that the error is caused by a broken version of the 
Intel Fortran or a problem with the compiler settings (e.g., try compiling with 
-O0 to see if that helps [1], and check that your are compiling with lp64 and 
NOT compiling with ilp64 as maybe that could cause that error [2]).
 
 username@computername:~/wiendata/001$ ls -l
 total 16
 -rw-r--r-- 1 username username 13183 Jan 29 19:20 001.struct
 username@computername:~/wiendata/001$ init_lapw -b -rkmax 5
 ...
 >   dstart -c -p    (20:02:27) starting parallel dstart at Mon Jan 29 20:02:27 
 >MST 2018
  .machine0 : processors
 running dstart in single mode
 DSTART ENDS
 315.2u 0.7s 5:16.13 99.9% 0+0k 0+269168io 0pf+0w
 -> new 001.in0 generated
   init_lapw finished ok  
 
 [1]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04147.html
 [2]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08707.html
 
 On 1/29/2018 1:27 PM, Hamdy Barkaoui wrote:
  
  Dear users, 
  I am running Wien under fortran compiler. The purpose of my calculations is 
to have the vibration modes of PbBr4 (1D chain). To do so, I generated, using 
the Phonopy program, 30 supercells starting from the PbBr4.struct. The problem 
is that I did not  achieve the initialization. After running init_lapw from a 
terminal on one of these supercells (001.struct; attached file), and choosing 
the default parameters (except for Rkmax=5), I obtained the following error 
(dstart phase): 
   starting parallel dstart at lundi 29 janvier 2018, 17:48:36 (UTC+0100) 
 .machine0 : processors running dstart in single mode forrtl: severe 
(174): SIGSEGV, segmentation fault occurred Image              PC               
 Routine            Line        Source              dstart             
004C7735  Unknown               Unknown  Unknown dstart             
004C54F7  Unknown               Unknown  Unknown dstart             
00474DF4  Unknown               Unknown  Unknown dstart             
00474C06  Unknown               Unknown  Unknown dstart             
004307A9  Unknown               Unknown  Unknown dstart             
004344E0  Unknown               Unknown  Unknown libpthread.so.0    
7F53C2B8C330  Unknown               Unknown  Unknown dstart             
00404B2E  reallocate_mp_dor         224  module.F dstart             
0040D343  recpr_                    210  recpr.f dstart             
00410E9B  make_inter_                21  make_inter.F dstart            
 0040E54B  MAIN__                     21  dstart.F dstart             
004030DE  Unknown               Unknown  Unknown libc.so.6          
7F53C1F8DF45  Unknown               Unknown  Unknown dstart             
00402FE9  Unknown               Unknown  Unknown 5.6u 0.0s 0:05.85 
97.9% 0+0k 0+60008io 0pf+0w error: command   /home/versus/wien2k/dstartpara -c 
dstart.def   failed 
  I tried 2 others .struct files and I got the same error. The 001.struct seems 
to be right. So I really don't understand  what is happening. It would be great 
if someone can help resolving this case. 
  Best, 
  Hamdi   
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[Wien] error in dstart in Wine2k_16- "undefined symbol"

2018-06-06 Thread venkatesh chandragiri 
Dear wien2k users,

I have successfully complied Wine2k_16 and start to run init_lapw for the
MnSb compound. Up to kgen it was successfully done. But for dstart it shows
error as given below.

===
 next is dstart
>   dstart -c -p(22:46:57) running dstart in single mode
dstart: symbol lookup error: dstart: *undefined symbol: __libm_sse2_sincos*
0.015u 0.009s 0:00.06 16.6% 0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstartpara -c dstart.def
failed
 n stop error n
[venky@mgt02 MnSb]$ x dstart
/share/home/venky/soft/wien2k/dstart: *symbol lookup error:
*/share/home/venky/soft/wien2k/dstart:
*undefined symbol: __libm_sse2_sincos*
0.002u 0.002s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstart dstart.def   failed



This problem was not seen the wien2k_13 which was installed in the other
server previously. kindly guide me to rectify this error.

thanks

venkatesh
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Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

2018-06-06 Thread Gavin Abo 
I believe the __libm_sse2_sincos symbol is defined in the files called 
libimf.a or libimf.so.  If the Intel Fortran compiler is installed in 
the default location, then both of those files are usually in the 
/opt/intel/lib/intel64 directory on a 64 bit system. Do those two files 
exist on your system?


The compilervars.sh script usually has to be executed so that the Linux 
environment can find those files.  Did you have a source line for 
compilervars.sh in your .bashrc?  If not, refer the Intel documentation 
at the following two links:


https://software.intel.com/en-us/intel-system-studio-cplusplus-compiler-18.0-user-and-reference-guide-using-compilervars-file
https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers

Also, you can check the mailing list archive [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html 
] for examples like:


source 
replace_this_with_the_path_to_your_ifort_installation/compilervars.sh 
intel64


source /opt/intel/bin/compilervars.sh intel64 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16702.html ]


source 
/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/bin/compilervars.sh 
intel64 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16590.html ]


Though, on a cluster, you may want to first talk with your administrator 
before doing that, because it may be that they have some other procedure 
to set the environment for a WIEN2k calculation like a module load [ 
https://wiki.cse.ucdavis.edu/support/hpc/software/wien2k ].


On 6/6/2018 9:07 AM, venkatesh chandragiri wrote:

Dear wien2k users,

I have successfully complied Wine2k_16 and start to run init_lapw for 
the MnSb compound. Up to kgen it was successfully done. But for dstart 
it shows error as given below.


===
 next is dstart
>   dstart -c -p    (22:46:57) running dstart in single mode
dstart: symbol lookup error: dstart: *undefined symbol: 
__libm_sse2_sincos*

0.015u 0.009s 0:00.06 16.6% 0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstartpara -c 
dstart.def   failed

 n stop error n
[venky@mgt02 MnSb]$ x dstart
/share/home/venky/soft/wien2k/dstart: *symbol lookup error: 
*/share/home/venky/soft/wien2k/dstart: *undefined symbol: 
__libm_sse2_sincos*

0.002u 0.002s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstart dstart.def   failed



This problem was not seen the wien2k_13 which was installed in the 
other server previously. kindly guide me to rectify this error.


thanks

venkatesh
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Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

2018-06-11 Thread venkatesh chandragiri 
Dear Prof. Gavin Abo,

thanks for your quick reply. I searched for libimf.a & libimf.so in the
remote cluster where I was installed wine2k. But I could not found them. I
already wrote the "source /path to compilevars.sh intel64" in .bashrc of my
directory/user account. Now, I want to install myself libimf.a & libimf.so
in my local directory. Could you please suggest me what I need to do.

thanks

venkatesh
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Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

2018-06-11 Thread Gavin Abo 
The libimf.a & libimf.so will not be were you installed WIEN2k.  Those 
two files should be were the Intel Fortran compiler was installed, 
because they should come with the ifort program.


If ifort was already installed by the manager(s) of your cluster (i.e., 
administrators, help desk team, or IT department) and is working on your 
cluster, you should not have to install Intel Fortran in your home 
directory on the cluster.


However, if your cluster doesn't have ifort and you have to install 
ifort yourself in your home directory, I think you can just follow the 
instructions in Intel's Installation Guide for the version of the 
compiler that you have, where you should be able to get the Installation 
Guide from Intel.  For example:


https://software.intel.com/en-us/download/parallel-studio-xe-2017-install-guide-linux
https://software.intel.com/en-us/download/parallel-studio-xe-2018-install-guide-linux 



At the first link above in parallel-studio-xe-install-guide-linux.pdf on 
page 8 in step 7.2., you should see:


/Choose the installation directory (for example, /opt/intel)/

Instead of /opt/intel, you can change the installation directory to your 
home directory or another directory you have access to.


Does the ifort command work when you login to the cluster?

If it does not work, you will get a "command not found" error or 
something else like:


username@computername:~$ ifort -v
Command 'ifort' not found, did you mean:
  command 'isort' from deb isort
Try: sudo apt install 

If the manager(s) installed ifort at the default location, it should be 
in the /opt folder.


With ifort successfully installed, but getting the "command not found", 
what I do is search for and find the compilervars.sh:


username@computername:~$ find /opt -name "compilervars.sh"
/opt/intel/bin/compilervars.sh
/opt/intel/composer_xe_2013_sp1.1.106/bin/compilervars.sh
/opt/intel/composer_xe_2013_sp1/bin/compilervars.sh

Then, I select the compilervars.sh for the version that I want to use 
among the versions available on the system.


If the manager(s) of the cluster did not install ifort in the default 
/opt location, you will have contact them to find out where they 
installed it and replace the /opt in the above 'find' command with that 
location.


From the above, I chose to use the general path one, which should use 
the latest ifort version on the system and appended the source line for 
it my .bashrc file:


username@computername:~$ echo "source /opt/intel/bin/compilervars.sh 
intel64" >> ~/.bashrc


I reload the .bashrc file with the source line change made to it:

username@computername:~$ source ~/.bashrc

If it does work, which it does on my system, I get the version number of 
the ifort compiler instead of the "command not found" error:


username@computername:~$ ifort -v
ifort version 14.0.1

If that already works, but I don't know where ifort is installed, I use 
the 'which' command:


username@computername:~$ which ifort
/opt/intel/composer_xe_2013_sp1.1.106/bin/intel64/ifort

The above shows me it is installed in the /opt folder.

When I search in the /opt folder, the libimf.a & libimf.so exist and are 
found:


username@computername:~$ find /opt -name "libimf*"
/opt/intel/composer_xe_2013_sp1.1.106/compiler/lib/mic/libimf.so
/opt/intel/composer_xe_2013_sp1.1.106/compiler/lib/mic/libimf.a
/opt/intel/composer_xe_2013_sp1.1.106/compiler/lib/intel64/libimf.so
/opt/intel/composer_xe_2013_sp1.1.106/compiler/lib/intel64/libimf.a

If the two files do not exist on the cluster, talk to your cluster 
manager(s) as maybe the Intel Fortran compiler needs to be reinstall by 
them.


An alternative solution is possibly to compile WIEN2k statically using 
settings recommended by the Intel Link Advisor [ 
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor 
].  However, installing ifort and setting the environmental variable is 
most likely easier than trying to do a static build [ 
https://en.wikipedia.org/wiki/Static_build ].


thanks for your quick reply. I searched for libimf.a & libimf.so in 
the remote cluster where I was installed wine2k. But I could not found 
them. I already wrote the "source /path to compilevars.sh intel64" in 
.bashrc of my directory/user account. Now, I want to install myself 
libimf.a & libimf.so in my local directory. Could you please suggest 
me what I need to do.


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Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

2018-06-12 Thread venkatesh chandragiri 
Dear Prof. Gavin Abo,

I am very much grateful to you for your elaborate explanation of installing
ifort variables. I did find /opt -name "libimf*" and it gave find:
`/opt/test': Permission denied
find: `/opt/intel/ism/lib': Permission denied So I tried to search the
libimf.a manually (Before I used to run "locate libimf.a" and it gave
nothing even I kept " source ..composer_xe_2015.5.223/bin/compilervars.sh
intel64" in my .bashrc) and I found them at
"../../composer_xe_2015.5.223/compilers/intel64/lib" and I placed this path
to "$LD_LIBRARY_PATH in the .bashrc" . Now I re-compiled wien2k16 again and
freshly did the initialization of the job. Now, I did not seen the error
which I mentioned in my earlier mail and successfully completed the
initialization process. thank you very much for your help venkatesh
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[Wien] Error in DSTART: 'ROTDEF' - no symmetry operation found.

2015-08-27 Thread Marzieh Gh 
Dear Prof.Blaha
*   I am running wien version 13 on a machine of type 8 cores with
operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
ifort and math libraries cc.
*   The purpose of my calculations is to get quantity structure and
optic.
*   I am running supercell of KTiOPO4 using the attachment files but I
got Error in DSTART:



Error in DSTART

'ROTDEF' - no symmetry operation found.

'ROTDEF' - for jatom, index 1 2

'ROTDEF' - atomposition of jatom 0.3745698   0.7784930   0.3455791

'ROTDEF' - atomposition of index 0.6254302   0.2215070   0.0955792



I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ
pages, but I couldn't solve my problem that way.

Please help me

Best Regards,






-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran


unitcell
Description: Binary data


supercell1
Description: Binary data
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Re: [Wien] Error in DSTART: 'ROTDEF' - no symmetry operation found.

2015-08-27 Thread Gavin Abo 
I ran "x nn" on the supercell1 file that you sent in WIEN2k 14.2 and it 
fails:


username@computername:~/Desktop/KTiOPO4$ ls
supercell1
username@computername:~/Desktop/KTiOPO4$ mv supercell1 KTiOPO4.struct
username@computername:~/Desktop/KTiOPO4$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about

  1.d-5, 20)]
2
...
WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
...
  NN created a new KTiOPO4.struct_nn file
NN created a new CASE.STRUCT_NN FILE
9.6u 0.0s 0:11.00 87.7% 0+0k 0+2616io 0pf+0w

I accepted the struct file suggested by "x nn" (KTiOPO4.struct_nn) and 
it passes:


username@computername:~/Desktop/KTiOPO4$ cp KTiOPO4.struct_nn KTiOPO4.struct
username@computername:~/Desktop/KTiOPO4$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about

  1.d-5, 20)]
2
...
NN ENDS
9.5u 0.0s 0:10.43 92.1% 0+0k 0+2480io 0pf+0w

However, I did not check the resulting structure (KTiOPO4.struct) is 
correct with the help of XCrySDen and StructGen, which is something you 
would need to do.


On 8/27/2015 1:17 AM, Marzieh Gh wrote:


Dear Prof.Blaha
*   I am running wien version 13 on a machine of type 8 cores with
operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
ifort and math libraries cc.
*   The purpose of my calculations is to get quantity structure 
and optic.
*   I amrunningsupercell of KTiOPO4using the attachment files but 
I got Error in DSTART:


Error in DSTART

'ROTDEF' - no symmetry operation found.

'ROTDEF' - for jatom, index 1 2

'ROTDEF' - atomposition of jatom 0.37456980.77849300.3455791

'ROTDEF' - atomposition of index 0.6254302 0.22150700.0955792

I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ
pages, but I couldn't solve my problem that way.

Please help me

Best Regards,



--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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