Re: [Wien] Error while performing elastic constant calcution

[413119008]

Quoting Morteza Jamal via Wien :


Are you sure your original struct file ( C2.struct) is correct??

This error (ERROR status in Styp4__0.0  )is related to your original  
struct file.


What happend if you use C2.struct_sgroup file otherwise C2.struct file??

Please send your original struct file for me.

With best,
Morteza
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Re: [Wien] Error while performing elastic constant calcution

[413119008]

kindly find the C2.struct file in the attachment

with regards
Narayanan

Quoting Morteza Jamal via Wien :


Are you sure your original struct file ( C2.struct) is correct??

This error (ERROR status in Styp4__0.0  )is related to your original  
struct file.


What happend if you use C2.struct_sgroup file otherwise C2.struct file??

Please send your original struct file for me.

With best,
Morteza
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C2 
P   LATTICE,NONEQUIV.ATOMS:  2 1_P1
MODE OF CALC=RELA unit=bohr
  4.648726  4.648726 26.456166 90.00 90.00120.00   
ATOM  -1: X=0.3000 Y=0.7000 Z=0.5000   
  MULT= 1  ISPLIT= 8   
C 1NPT=  781  R0=0.0001 RMT=1.2900   Z:  6.000 
LOCAL ROT MATRIX:1.000 0.000 0.000 
 0.000 1.000 0.000 
 0.000 0.000 1.000 
ATOM  -2: X=0.7000 Y=0.3000 Z=0.5000   
  MULT= 1  ISPLIT= 8   
C 2NPT=  781  R0=0.0001 RMT=1.2900   Z:  6.000 
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 0-0.1000  
-1 0 0-0.  
 0 0-1-0.  
   1   
-1 1 0-0.1000  
-1 0 0-0.  
 0 0 1-0.  
   2   
-1 1 0-0.1000  
 0 1 0 0.  
 0 0-1-0.  
   3   
-1 1 0-0.1000  
 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 0 0 0.  
 0 0 1 0.  
   6   
 0-1 0 0.  
 1-1 0 0.1000  
 0 0-1 0.  
   7   
 0-1 0 0.  
 1-1 0 0.1000  
 0 0 1 0.  
   8   
 1 0 0 0.  
 0 1 0 0.  
 0 0-1-0.  
   9   
 1 0 0 0.  
 0 1 0 0. 

[Wien] Error while performing elastic constant calcution

[413119008]

Dear all,

I was trying to perform elastic constant study using IR_elast package  
in WIEN2k and got this error. Kindly help me with this.


next is symmery

  symmetry  (09:55:53)  SPACE GROUP DOES NOT CONTAIN INVERSION

0.002u 0.000s 0:00.00 0.0%  0+0k 0+40io 0pf+0w
 -- ERROR --
 ERROR: (multiplicity of atom   1 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   1  ISYM:   4  NSYM  12
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   2 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   1  ISYM:   4  NSYM  12
 ERROR: Check your struct file withx sgroup
 -- ERROR --
STOP: YOU MUST FIX your struct file
YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( C2.struct_sgroup )
AND/OR APPLY  x patchsymm; cp C2.struct_patchsymm C2.struct
running dstart in single mode
**  dstart crashed!
cat: No match.
0.026u 0.005s 0:00.02 100.0%0+0k 0+56io 0pf+0w
error: command   /home/cmtl/WIEN2k_21.1./dstartpara -c dstart.def   failed
At line 192 of file clmaddsub.f (unit = 14, file = 'new_super.clmsum')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x14ea7ecc6ad0 in ???
#1  0x14ea7ecc7649 in ???
#2  0x14ea7ecc827f in ???
#3  0x14ea7ef1b4ab in ???
#4  0x14ea7ef1ba82 in ???
#5  0x14ea7ef1822b in ???
#6  0x14ea7ef1d194 in ???
#7  0x14ea7ef1e135 in ???
#8  0x559a4eb91ca5 in ???
#9  0x559a4eb911de in ???
#10  0x14ea7eaa4d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#11  0x14ea7eaa4e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#12  0x559a4eb91204 in ???
#13  0x in ???
0.097u 0.027s 0:00.13 84.6% 0+0k 8+8io 0pf+0w
error: command   /home/cmtl/WIEN2k_21.1./clmaddsub clmaddsub.def   failed
clmextrapol_lapw has generated a new C2.clmsum


  stop error

-

ERROR status in Styp4__0.0

with regards
Narayanan

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Re: [Wien] Error while running elastic calculations

[413119008]

Yes sir. I am able to do calculation for 0 pressure and also for other  
compounds with different pressure values using the command  
set_elast_pressure.But for a compound when im run the command i am  
getting the error



Quoting Morteza Jamal via Wien :

Are files in the \SRC_IRelast\script-elastic subdirectory as  
Executable files??

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[Wien] Error while running elastic calculations

[413119008]

Respected sir,

   I was running elastic constant calculations in Wien2k 21.1  
using IRelast package. When i run set_elast_pressure, i am getting the  
following error.I am not getting this error for zero pressure. As i  
include pressure gives the following error.Kindly help me to resolve  
this error.



Error: basis can not satisfy the main conditions.
Error: basis can not satisfy the main conditions.
--->  <---
--->   <---

Error: basis can not satisfy the main conditions.
_set_elast_lapw: Command not found.

with regards

Narayanan P
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Re: [Wien] Error while calculating elastic constant using IRelast

[413119008]

Thank you very much sir.Now its working fine.


with regards,

Narayanan Namboodiri P
Research scholar







Quoting Gavin Abo :

On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the  
.in1 file format of the second line should be:


7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns )

However, your MgO.in1 has:

 8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)

The value for MAX L IN WF must be an integer (e.g., 10), but the  
error is happening because you put a float (e.g. 8.0).


[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Kind Regards,

Gavin
WIEN2k user


On 7/5/2022 10:21 AM, 413119...@nitt.edu wrote:


i have attached the file with the mail.Please find the attachment

with regards

Narayanan

Quoting Gavin Abo :

There appears to a problem with the contents of your MgO.in1  
file.  You would need to share your MgO.in1 file, if you need  
further assistance with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached  
the error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error



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Re: [Wien] Error while calculating elastic constant using IRelast

[413119008]

i have attached the file with the mail.Please find the attachment

with regards

Narayanan

Quoting Gavin Abo :

There appears to a problem with the contents of your MgO.in1 file.   
You would need to share your MgO.in1 file, if you need further  
assistance with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the  
error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error

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WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
 8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 0   -5.57 0.0001 STOP 1
 10.30 0. CONT 1
 1   -3.12 0.0001 STOP 1
  0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.518   emin / de (emax=Ef+de) / nband
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Re: [Wien] [Junk released by User action]Re: [Junk released by User action] Re: Error while calculating elastic constant using IRelast

[413119008]

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the  
error below


STOP KGEN ENDS
 next is dstart

  dstart  -p(20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0% 0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error





Quoting Gavin Abo :

There is more than one way to apply it.  However, the easiest way I  
have found to apply it is as follows:


1. I go to:  
https://github.com/gsabo/WIEN2k-Patches/blob/master/21.1/calLa_Pre_elast.patch


2. I click on the Raw button

3. I get the raw url, which is:

https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/calLa_Pre_elast.patch

I either use wget (or curl) latter to download the patch to my computer.

4. To apply the patch, I enter the commands shown below in a bash terminal:

username@computername:~/Desktop$ cd $WIENROOT/SRC_IRelast
username@computername:~/WIEN2k/SRC_IRelast$ wget  
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/calLa_Pre_elast.patch

...
username@computername:~/WIEN2k/SRC_IRelast$ patch -b  
calLa_Pre_elast.f calLa_Pre_elast.patch

patching file calLa_Pre_elast.f
username@computername:~/WIEN2k/SRC_IRelast$ cd ..
username@computername:~/WIEN2k$ ./siteconfig
...
  Selection: R
...
  Selection: S
...
   Which program to recompile? IRelast
...
Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

 Press RETURN to continue

  Selection: Q

Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 4:32 AM, 413119...@nitt.edu wrote:

Sir

    how to apply this patch to the file.


Quoting Gavin Abo :

That may be due to a gfortran compiler incompatibility with the  
code.  There is an experimental patch named  
"calLa_Pre_elast.patch" that you could give a try.  It is at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

Kind Regards,

Gavin
WIEN2k user

On 7/4/2022 7:46 AM, 413119...@nitt.edu wrote:


Respected sir,

  I am using WIEN@K.21.1 in my work station  
with ubuntu OS.I was trying to do the Elastic constant  
calculation using IRelast,but i was getting folllowing error.


I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below


Read data from line 8 
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
    ^

Error termination. Backtrace:
#0  0x154aa00e932a
#1  0x154aa00e9ed5
#2  0x154aa00ea69d
#3  0x154aa0253cb1
#4  0x154aa0262101
#5  0x154aa026372c
#6  0x154aa02642d2
#7  0x55d47934d7ef
#8  0x55d47934cd7e
#9  0x154a9f960c86
#10  0x55d47934cdb9
#11  0x
cp: cannot stat 'init.struct': No such file or directory


   (C)by Morteza Jamal
 (2014)
   *  * *  **
 *    *   *    *
 *    * *  **
 *    * *  *
   *  *   *    **


###
#  set_elast_lapw

###
# C_set_elast_lapw prepares   #
#    Directories  and job files.  #
# C(2017) by Morteza Jamal    #
#  it creates   c11+2c12, #
#   c11-c12, and c44 directories  #
#   and CUBIC.job file    #
# in them #
#  which must be executed #
#  and can be analyzed by #
# C_ana_elast_lapw    #
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'

So i kindly request to help me to correct this error.

with regards
Narayanan Namboodiri P



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Re: [Wien] [Junk released by User action] Re: Error while calculating elastic constant using IRelast

[413119008]

Sir

how to apply this patch to the file.


Quoting Gavin Abo :

That may be due to a gfortran compiler incompatibility with the  
code.  There is an experimental patch named "calLa_Pre_elast.patch"  
that you could give a try.  It is at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

Kind Regards,

Gavin
WIEN2k user

On 7/4/2022 7:46 AM, 413119...@nitt.edu wrote:


Respected sir,

  I am using WIEN@K.21.1 in my work station  
with ubuntu OS.I was trying to do the Elastic constant calculation  
using IRelast,but i was getting folllowing error.


I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below


Read data from line 8 
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
    ^

Error termination. Backtrace:
#0  0x154aa00e932a
#1  0x154aa00e9ed5
#2  0x154aa00ea69d
#3  0x154aa0253cb1
#4  0x154aa0262101
#5  0x154aa026372c
#6  0x154aa02642d2
#7  0x55d47934d7ef
#8  0x55d47934cd7e
#9  0x154a9f960c86
#10  0x55d47934cdb9
#11  0x
cp: cannot stat 'init.struct': No such file or directory


   (C)by Morteza Jamal
 (2014)
   *  * *  **
 *    *   *    *
 *    * *  **
 *    * *  *
   *  *   *    **


###
#  set_elast_lapw

###
# C_set_elast_lapw prepares   #
#    Directories  and job files.  #
# C(2017) by Morteza Jamal    #
#  it creates   c11+2c12, #
#   c11-c12, and c44 directories  #
#   and CUBIC.job file    #
# in them #
#  which must be executed #
#  and can be analyzed by #
# C_ana_elast_lapw    #
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'

So i kindly request to help me to correct this error.

with regards
Narayanan Namboodiri P

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Re: [Wien] [Junk released by User action] Re: Error while calculating elastic constant using IRelast

[413119008]

Thank you sir for your suggestion.I will try with this


Quoting Gavin Abo :

That may be due to a gfortran compiler incompatibility with the  
code.  There is an experimental patch named "calLa_Pre_elast.patch"  
that you could give a try.  It is at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

Kind Regards,

Gavin
WIEN2k user

On 7/4/2022 7:46 AM, 413119...@nitt.edu wrote:


Respected sir,

  I am using WIEN@K.21.1 in my work station  
with ubuntu OS.I was trying to do the Elastic constant calculation  
using IRelast,but i was getting folllowing error.


I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below


Read data from line 8 
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
    ^

Error termination. Backtrace:
#0  0x154aa00e932a
#1  0x154aa00e9ed5
#2  0x154aa00ea69d
#3  0x154aa0253cb1
#4  0x154aa0262101
#5  0x154aa026372c
#6  0x154aa02642d2
#7  0x55d47934d7ef
#8  0x55d47934cd7e
#9  0x154a9f960c86
#10  0x55d47934cdb9
#11  0x
cp: cannot stat 'init.struct': No such file or directory


   (C)by Morteza Jamal
 (2014)
   *  * *  **
 *    *   *    *
 *    * *  **
 *    * *  *
   *  *   *    **


###
#  set_elast_lapw

###
# C_set_elast_lapw prepares   #
#    Directories  and job files.  #
# C(2017) by Morteza Jamal    #
#  it creates   c11+2c12, #
#   c11-c12, and c44 directories  #
#   and CUBIC.job file    #
# in them #
#  which must be executed #
#  and can be analyzed by #
# C_ana_elast_lapw    #
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'

So i kindly request to help me to correct this error.

with regards
Narayanan Namboodiri P

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[Wien] Error while calculating elastic constant using IRelast

[413119008]

Respected sir,

  I am using WIEN@K.21.1 in my work station with  
ubuntu OS.I was trying to do the Elastic constant calculation using  
IRelast,but i was getting folllowing error.


I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below


Read data from line 8 
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
^

Error termination. Backtrace:
#0  0x154aa00e932a
#1  0x154aa00e9ed5
#2  0x154aa00ea69d
#3  0x154aa0253cb1
#4  0x154aa0262101
#5  0x154aa026372c
#6  0x154aa02642d2
#7  0x55d47934d7ef
#8  0x55d47934cd7e
#9  0x154a9f960c86
#10  0x55d47934cdb9
#11  0x
cp: cannot stat 'init.struct': No such file or directory


   (C)by Morteza Jamal
 (2014)
   *  * *  **
 **   **
 ** *  **
 ** *  *
   *  *   ***


###
#  set_elast_lapw

###
# C_set_elast_lapw prepares   #
#Directories  and job files.  #
# C(2017) by Morteza Jamal#
#  it creates   c11+2c12, #
#   c11-c12, and c44 directories  #
#   and CUBIC.job file#
# in them #
#  which must be executed #
#  and can be analyzed by #
# C_ana_elast_lapw#
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'

So i kindly request to help me to correct this error.

with regards
Narayanan Namboodiri P


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[Wien] Error while calculating elastic constant using IRelast

[413119008]

 Respected Sir,

  I am using Wien2k 19.2 version in my workstation  
with ubuntu OS.When i tried to calculte elastic constant using IRelast  
i was getting error as mentioned below.I dont know why the path of  
WIEN@k library is shown while executing calljob_lapw.so i kindly  
request you to look into this and help me to solve this error.








4  34.0  2.40   2.40
fileCu2MnSe.struct_setrmt   generated
 next is nn
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command  
not found.

 n stop error n
clmextrapol_lapw did not extrapolate new density because of missing  
Cu2MnSe.rsp

hup: Command not found.
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
no Cu2MnSe.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory


  stop error

-

ERROR status in Styp1_-2.0

-
***
Styp3_-2.0
***

##
Start for AUTO intialization Styp3_-2.0
##
 4 Atoms found:  with labels Cu1  Cu2  Mn1  Se1
generate atomic configuration for atom 1 : Cu1
generate atomic configuration for atom 2 : Cu2
generate atomic configuration for atom 3 : Mn1
generate atomic configuration for atom 4 : Se1
 next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit,  
dstmax (about 1.d-5, 20)]

 DSTMAX:   20.000
 iix,iiy,iiz   5   5   5   40.8231852  
   42.489435058.9344904

 NAMED ATOM: Cu1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Cu2   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Mn1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Se1   Z changed to IATNR+999 to determine equivalency

ATOM  1  Cu1ATOM  4  Se1
 RMT(  1)=2.46000 AND RMT(  4)=2.4
 SUMS TO 4.86000  LT.  NN-DIST= 5.03473

ATOM  2  Cu2ATOM  3  Mn1
 RMT(  2)=2.46000 AND RMT(  3)=2.46000
 SUMS TO 4.92000  LT.  NN-DIST= 5.03473

ATOM  3  Mn1ATOM  1  Cu1
 RMT(  3)=2.46000 AND RMT(  1)=2.46000
 SUMS TO 4.92000  LT.  NN-DIST= 5.03473

ATOM  4  Se1ATOM  2  Cu2
 RMT(  4)=2.4 AND RMT(  2)=2.46000
 SUMS TO 4.86000  LT.  NN-DIST= 5.03473
STOP NN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w
atom  Z   RMT-max   RMT
 1  29.0  2.43   2.43
 2  29.0  2.43   2.43
 3  25.0  2.43   2.43
 4  34.0  2.37   2.37
fileCu2MnSe.struct_setrmt   generated
 next is nn
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command  
not found.

 n stop error n
clmextrapol_lapw did not extrapolate new density because of missing  
Cu2MnSe.rsp

hup: Command not found.
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
no Cu2MnSe.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory


  stop error

-

ERROR status in Styp3_-2.0


with regards
Narayanan Namboodiri P


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Re: [Wien] Error while doing AFM calculation

[413119008]

Respected sir,

while compiling Wien2k 21.1 i am getting the  
following errors after compiliation.



SRC_dstart/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_dstart/compile.msg:make[1]: *** [Makefile:139: module.o] Error 1
SRC_dstart/compile.msg:make: *** [Makefile:93: para] Error 2
SRC_hf/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
SRC_hf/compile.msg:make: *** [Makefile:189: rp] Error 2
SRC_hf/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
SRC_hf/compile.msg:make: *** [Makefile:193: cp] Error 2
SRC_lapw0/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw0/compile.msg:make[1]: *** [Makefile:171: modules.o] Error 1
SRC_lapw0/compile.msg:make: *** [Makefile:124: para] Error 2
SRC_lapw1/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
SRC_lapw1/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:182: cp] Error 2
SRC_lapw2/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
SRC_lapw2/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
SRC_lapwso/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapwso/compile.msg:make[1]: *** [Makefile:152: reallocate.o] Error 1
SRC_lapwso/compile.msg:make: *** [Makefile:116: para] Error 2
SRC_nlvdw/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nlvdw/compile.msg:make[1]: *** [Makefile:159: modules.o] Error 1
SRC_nlvdw/compile.msg:make: *** [Makefile:113: para] Error 2
SRC_nmr/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:171: rp] Error 2
SRC_nmr/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:175: cp] Error 2

Quoting Laurence Marks :


http://www.wien2k.at/reg_user/wien2k_download

On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:


Yes sir.

Quoting Laurence Marks :

> Do you have a licence?
>
> On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
>>
>> Let me try sir.So to do AFM calculation may i have to install wien2k
>> 21.If so how to do?
>> Thanking u in advance
>>
>> Quoting Laurence Marks :
>>
>> > We might be confusing this.
>> >
>> > My suggestion: do a standard ferromagnetic calculation of the  
conventional

>> > cell. Straight PBE for this and AFM will be horribly wrong for the 4f
>> > (metallic), but will give you a starting point. You will have  
to learn how

>> > to use -eece or +U
>> >
>> > _
>> > Professor Laurence Marks
>> > "Research is to see what everybody else has seen, and to think  
what nobody

>> > else has thought", Albert Szent-Györgyi
>> > http://www.numis.northwestern.edu
>> >
>> > On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
>> >
>> >> Correction below as some text was missing.
>> >>
>> >> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
>> >> (thus your R-3m might be effected by it).
>> >>
>> >> The fix might have been the
>> >>
>> >> SRC_lapw1: coors.f
>> >>
>> >> seen under VERSION_21: 10.4.2021 on the updates page:
>> >>
>> >>
>>  
https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$

>> >>
>>  

Re: [Wien] Error while doing AFM calculation

[413119008]

Yes sir.

Quoting Laurence Marks :


Do you have a licence?

On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:


Let me try sir.So to do AFM calculation may i have to install wien2k
21.If so how to do?
Thanking u in advance

Quoting Laurence Marks :

> We might be confusing this.
>
> My suggestion: do a standard ferromagnetic calculation of the conventional
> cell. Straight PBE for this and AFM will be horribly wrong for the 4f
> (metallic), but will give you a starting point. You will have to learn how
> to use -eece or +U
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> http://www.numis.northwestern.edu
>
> On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
>
>> Correction below as some text was missing.
>>
>> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
>> (thus your R-3m might be effected by it).
>>
>> The fix might have been the
>>
>> SRC_lapw1: coors.f
>>
>> seen under VERSION_21: 10.4.2021 on the updates page:
>>
>>  
https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$
>>  


>>
>> If you are using gfortran to compile WIEN2k, I also have the nn patch for
>> WIEN2k 21.1 at:
>>
>>  
https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd8jiMmTMw$
>>  


>>
>> A read your P1 struct file ran fine with WIEN2k 21.1:
>>
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-f5icwzA$
>>  


>>
>> So you will probably want to try the newer 21.1 version.  If the error
>> still happens in 21.1 and it is not from a setup issue (case.struct or
>> init_lapw) then perhaps it could be caused by computer hardware  
differences

>> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
>> older ifort versions of Parallel Studio compilers caused data issues
>> because of a memory leak [1] or I/O problems [2].
>>
>> I haven't heard any issues from WIEN2k compiled with ifort versions of
>> oneAPI but have not used it myself as I have been using gfortran.
>>
>> [1]
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd_IzetBSw$
>>  


>> [2]
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd__aAvR2g$
>>  


>>
>> ___
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>> Wien@zeus.theochem.tuwien.ac.at
>>
>>  
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>> SEARCH the MAILING-LIST at:
>>  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$

>>


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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern 

Re: [Wien] Error while doing AFM calculation

[413119008]

Let me try sir.So to do AFM calculation may i have to install wien2k  
21.If so how to do?

Thanking u in advance

Quoting Laurence Marks :


We might be confusing this.

My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly wrong for the 4f
(metallic), but will give you a starting point. You will have to learn how
to use -eece or +U

_
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 16, 2021, 07:29 Gavin Abo  wrote:


Correction below as some text was missing.

If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).

The fix might have been the

SRC_lapw1: coors.f

seen under VERSION_21: 10.4.2021 on the updates page:

http://susi.theochem.tuwien.ac.at/reg_user/updates/


If you are using gfortran to compile WIEN2k, I also have the nn patch for
WIEN2k 21.1 at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1


A read your P1 struct file ran fine with WIEN2k 21.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html


So you will probably want to try the newer 21.1 version.  If the error
still happens in 21.1 and it is not from a setup issue (case.struct or
init_lapw) then perhaps it could be caused by computer hardware differences
(e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
older ifort versions of Parallel Studio compilers caused data issues
because of a memory leak [1] or I/O problems [2].

I haven't heard any issues from WIEN2k compiled with ifort versions of
oneAPI but have not used it myself as I have been using gfortran.

[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html

[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html


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Re: [Wien] Error while doing AFM calculation

[413119008]

Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much
Using Instgen.Give Up nd down for Yb and n for Na and O
Quoting Laurence Marks :


Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?

_
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 Wed, Sep 15, 2021, 05:14 <413119...@nitt.edu> wrote:


sir,
 I have searched in the mailiing list and tried the solution given
in that.Still error occured.I got eroor only after some 21 cycle and
for atom 10 L=2.While giving run using normal cell i was not able to
even start the scf cycle.






Quoting Laurence Marks :

> Comments/questions
> 1) Have you searched the list for how to handle ghost bands?
> 2) What are you doing about the Yb 4f?
> 3) Why are you making a supercell in the first place?
> 4) Did you calculate the R-3m cell and work out how to handle the 4f
there
> first?
> 5) When does the error occur -- 1st iteration or later. What L state?
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
nobody
> else has thought", Albert Szent-Györgyi
> http://www.numis.northwestern.edu
>
> On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:
>
>>
>> Respected sir,
>>
>>
Sir,


>>I have a R-3m compound.While making super cell its
>> symmetry is lowered to P1.So while initialising the X symmetry it
>> shows some warning that the sgroup is hexagonal and you have to change
>> it to the appropriate s group.If i neglect this and run SCF cycle
>> whether it shows any error.I request you  kindly to look into this. I
>> have also attached the struct file with this.I extended the super cell
>> in x direction(2:1:1).When i run AFM calculation i am getting
>> ghostband error.
>>
>>
>> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
>> in uplapw2.error
>> When i checked the Scf files it shows to change the energy values for
>> an atom with a particular L.When i try this then the error shift to
>> other atom.So is this a problem due to my structure file.How can i
>> resolve this error?
>>
>> with regards
>>
>> Narayanan Namboodiri P
>>
>>
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>>
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Re: [Wien] Error while doing AFM calculation

[413119008]

sir,
I have searched in the mailiing list and tried the solution given  
in that.Still error occured.I got eroor only after some 21 cycle and  
for atom 10 L=2.While giving run using normal cell i was not able to  
even start the scf cycle.







Quoting Laurence Marks :


Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st iteration or later. What L state?

_
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 Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:



Respected sir,



Sir,



   I have a R-3m compound.While making super cell its
symmetry is lowered to P1.So while initialising the X symmetry it
shows some warning that the sgroup is hexagonal and you have to change
it to the appropriate s group.If i neglect this and run SCF cycle
whether it shows any error.I request you  kindly to look into this. I
have also attached the struct file with this.I extended the super cell
in x direction(2:1:1).When i run AFM calculation i am getting
ghostband error.


l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
in uplapw2.error
When i checked the Scf files it shows to change the energy values for
an atom with a particular L.When i try this then the error shift to
other atom.So is this a problem due to my structure file.How can i
resolve this error?

with regards

Narayanan Namboodiri P


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[Wien] Error while doing AFM calculation

[413119008]

Respected sir,


  I have a R-3m compound.While making super cell its  
symmetry is lowered to P1.So while initialising the X symmetry it  
shows some warning that the sgroup is hexagonal and you have to change  
it to the appropriate s group.If i neglect this and run SCF cycle  
whether it shows any error.I request you  kindly to look into this. I  
have also attached the struct file with this.I extended the super cell  
in x direction(2:1:1).When i run AFM calculation i am getting  
ghostband error.



l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message  
in uplapw2.error
When i checked the Scf files it shows to change the energy values for  
an atom with a particular L.When i try this then the error shift to  
other atom.So is this a problem due to my structure file.How can i  
resolve this error?


with regards

Narayanan Namboodiri P


NaYbO2 
P   LATTICE,NONEQUIV.ATOMS: 24 1_P1
MODE OF CALC=RELA unit=ang 
 12.692502  6.346251 30.954331 90.00 90.00120.00   
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Na NPT=  781  R0=0.0001 RMT=2.2700   Z: 11.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.3000 Y=0.3000 Z=0.3000
  MULT= 1  ISPLIT= 8
Na NPT=  781  R0=0.0001 RMT=2.2700   Z: 11.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.16667000 Y=0.7000 Z=0.7000
  MULT= 1  ISPLIT= 8
Na NPT=  781  R0=0.0001 RMT=2.2700   Z: 11.000 
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. Y=0. Z=0.5000
  MULT= 1  ISPLIT= 8
Yb1NPT=  781  R0=0.1000 RMT=2.2700   Z: 70.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.3000 Y=0.3000 Z=0.8000
  MULT= 1  ISPLIT= 8
Yb1NPT=  781  R0=0.1000 RMT=2.2700   Z: 70.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -6: X=0.16667000 Y=0.7000 Z=0.16667000
  MULT= 1  ISPLIT= 8
Yb1NPT=  781  R0=0.1000 RMT=2.2700   Z: 70.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -7: X=0. Y=0. Z=0.2377
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -8: X=0. Y=0. Z=0.7623
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -9: X=0.3000 Y=0.3000 Z=0.57103000
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -10: X=0.3000 Y=0.3000 Z=0.09563000
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -11: X=0.16667000 Y=0.7000 Z=0.90437000
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -12: X=0.16667000 Y=0.7000 Z=0.42897000
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000

[Wien] Error In lapw2 while doing AFM calculation

[413119008]

Respected Sir,


  I am using Wien2k19.2 in my workstation .I am  
workimg on a system and while running afm calculation i got an error  
in lapw2 .




STOP L2main - QTL-B Error.
This is the error shown in STDOUT file

'LAPW2' - can't open unit: 18
 'LAPW2' -filename: NaYbO1.vsp
 'LAPW2' -  status: old  form: formatted
This error meaasge is shown in lapw.error

'l2main' - QTL-B.GT.15., Ghostbands, check scf files
This error message in uplapw2.error.

Can help me to Solve This?
with Regards

Narayanan Namboodiri p



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Re: [Wien] converting struct file into CIF formant

[413119008]

Thank You sir.

Quoting Laurence Marks :


Kdist is useful, and it's BVS is also good. (I find it a bit clunky)

However, I suggest not using the BVS minimization as it does not work right
-- probably needs a repulsion added.

_
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 Sat, Aug 28, 2021, 08:53 Fecher, Gerhard  wrote:


For your info,
the Kdist programm coming with the free Kalvados program suite (
https://urldefense.com/v3/__https://www.fzu.cz/*knizek/kalvados/__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ESsOzQHtA$
)
reads and writes Wien2k struct files and can save them in different
formats e.g.: cif
the cif has 8 digitsafter dot for the positions such that hexagonal cases
are ok.

It allows a lot of manipulation of the structure, creation of
superstructures, etc


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
Laurence Marks [laurence.ma...@gmail.com]
Gesendet: Donnerstag, 26. August 2021 10:48
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] converting struct file into CIF formant

Dear Gavin,

Unfortunately it is very possible to create problems by reducing the
number of digits; Wien2k may not find the full symmetry.

I will mention a different code, Cryscon (
https://urldefense.com/v3/__http://www.shapesoftware.com/00_Website_Homepage/__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQm0dQKyg$
). It is shareware, so you are requested to pay a modest fee. In addition
to converting struct to CIF with 8 digits, it will also transform axes and
change symmetries which is really useful.

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

On Thu, Aug 26, 2021, 00:11 Gavin Abo > wrote:

Prof. Marks,

Appreciate the warning and rhetorical questions.

I downloaded your "ct1c00630_si_002.zip" file at [1] and extracted 1x1.cif
from it.

I opened it in the Windows 64-bit Edition of VESTA version 3.5.7 and
exported it from VESTA as a .cif.

Indeed, that VESTA version takes the 8 places after the decimal point and
truncates the atomic positions to 6 places.

I also uploaded the 1x1.cif in the Structure Data Converter & Editor of
Bilbao Crystallographic Server [2] and it could not read the Symmetry
Operations from the cif and truncated to 5 places.

 For example, your
.cif: Ti001  z=0.20224167

 VESTA
exported .cif: Ti001  z=0.202242

From Bilbao's "Export to Standard CIF format" button: Ti001  z=0.20224

Should significant digits [2] be of concern, I will have to copy the value
from StructGen for example and use a text editor [4] to adjust the exported
.cif from those software programs.  Or perhaps a software program like
publCIF [5] or EnCIFer [6] would work instead of a text editor to edit the
.cif.  Or I could use WIEN2k's .struct to .cif converter command "x
struct2cif" (or "x cif2struct" to go the opposite way) described in the
WIEN2k usersguide [7] as you have already mentioned.

[1]
https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4EQPOKOKdg$
<
https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXftlM7Ng$
>
[2]
https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERyIf7MGw$
<
https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpUXrS6OPw$
>
[3]
https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fog5-lEL8UuZqywe55q9IFL89dAW2s8WuAKUF0wOXrPR4CZ58yXQTGecVmrN4ERBsCVbRw$
<
https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU6sooZAw$
>
[4]

[Wien] converting struct file into CIF formant

[413119008]

Respected sir,


Is there any way to convert a .struct file into .cif file format?
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Re: [Wien] Error while doing AFM calculation

[413119008]

sir

Thanks for your prevuious replies.I have attached the struct file  
used for non magnetic calculation with this mail.I hope i have done it  
correctly.But while doing AFM calculation how can i alter this.We are  
supposed to give two Atoms for oposite spins right?




Quoting Peter Blaha :


No, your struct file is certainly not correct.

From the header I can see you want to do   NaYbO2

So look into your struct file:

I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???

Of course, also your RMTs are completely unphysical and the atoms  
are much too close.


If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure  
might be ok ?   However, with one Y atom/cell, you cannot make a AFM  
structure, only a FM one. You need to know how the AFM structure is  
and then make a corresponding supercell.



Am 5/18/21 um 5:32 PM schrieb 413119...@nitt.edu:

sir ,


   I have attached the struct file with this mail.I have given  
in rhombohedral coordinates but i was not sure about the Yb2  
positions



Quoting "Abo; Gavin Sky" :

Search the mailing list archive [1] for the SELECT error with  
E-top of -200 as maybe one of the past posts such as [2] can help  
with resolving that.


In your email below, I can see you are using a R lattice but I'm  
not seeing the case.struct file there that you would need for  
confirming if the lattice parameters and atomic positions settings  
are in the correct setting.  A common issue is that users  
erroneously put the lattice parameters and atomic positions for a  
R spacegroup lattice both in the hexagonal setting into  
StructGen.  However, at [3], you can see that the lattice  
parameters in StrucGen need to be in the hexagonal setting while  
the atomic positions need to be in the rhombohedral setting.


 [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html On 5/18/2021 4:43 AM, 413119...@nitt.edu  
wrote:

sir,

   I am using wien2k 19.2.Using w2web i have given the input  
for struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in  
uplapw1 and the error message in uplapw1.error file is as shown  
below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be  
other error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my  
system i get an incomplete file for file.output1up and also this  
results an error in scf calculation.Below is the incomplete file  
and i request can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887   
1  2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228   
0  1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00  
-0.140229E+00  0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00  
-0.225236E+00  0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01  
-0.420622E+00  0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01  
-0.370415E+00  0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01  
-0.338958E+00  0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01  
-0.315445E+00  0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01  
-0.296626E+00  0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01  
-0.280990E+00  0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01  
-0.267673E+00  0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01  
-0.256126E+00  0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01  
-0.245975E+00  0.109894E-04  0 0 0

Re: [Wien] Error while doing AFM calculation

[413119008]

sir ,


   I have attached the struct file with this mail.I have given in  
rhombohedral coordinates but i was not sure about the Yb2 positions



Quoting "Abo; Gavin Sky" :

Search the mailing list archive [1] for the SELECT error with E-top  
of -200 as maybe one of the past posts such as [2] can help with  
resolving that.


In your email below, I can see you are using a R lattice but I'm not  
seeing the case.struct file there that you would need for confirming  
if the lattice parameters and atomic positions settings are in the  
correct setting.  A common issue is that users erroneously put the  
lattice parameters and atomic positions for a R spacegroup lattice  
both in the hexagonal setting into StructGen.  However, at [3], you  
can see that the lattice parameters in StrucGen need to be in the  
hexagonal setting while the atomic positions need to be in the  
rhombohedral setting.



[1]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[2]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html
[3]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html


On 5/18/2021 4:43 AM, 413119...@nitt.edu wrote:
sir,

   I am using wien2k 19.2.Using w2web i have given the input for  
struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1  
and the error message in uplapw1.error file is as shown below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other  
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system  
i get an incomplete file for file.output1up and also this results an  
error in scf calculation.Below is the incomplete file and i request  
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM1   Na
:E0_0001: E( 0)=0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1  2   204
 LOCAL ORBITAL
:E1_0001: E( 1)=0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  1   203
 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00  
 0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00  
 0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00  
 0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00  
 0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00  
 0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00  
 0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00  
 0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00  
 0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00  
 0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00  
 0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00  
 0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00  
 0 1 0

22   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00  
 0 0 0

22   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM2   Yb1
:E0_0002: E( 0)=0.3000
 APW+lo



NaYbO2 

Re: [Wien] Error while doing AFM calculation

[413119008]

sir,

   I am using wien2k 19.2.Using w2web i have given the input for  
struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1  
and the error message in uplapw1.error file is as shown below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other  
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:

sir ,

   when i run AFM calculation in WIEN2k_19.2 using my  
system i get an incomplete file for file.output1up and also this  
results an error in scf calculation.Below is the incomplete file  
and i request can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887   
1  2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  1   203
 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00  
-0.140229E+00  0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00  
-0.225236E+00  0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01  
-0.420622E+00  0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01  
-0.370415E+00  0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01  
-0.338958E+00  0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01  
-0.315445E+00  0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01  
-0.296626E+00  0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01  
-0.280990E+00  0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01  
-0.267673E+00  0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01  
-0.256126E+00  0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01  
-0.245975E+00  0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2    NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00  
-0.150170E+00      0 1 0

    2    2   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00  
-0.117936E+00      0 0 0

    2    2   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807    -2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034    -0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
    NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM    2   Yb1
:E0_0002: E( 0)=    0.3000
 APW+lo
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--
---
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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[Wien] Error while doing AFM calculation

[413119008]

sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system  
i get an incomplete file for file.output1up and also this results an  
error in scf calculation.Below is the incomplete file and i request  
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM1   Na
:E0_0001: E( 0)=0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)=   -1.887  1  
 2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)=0.228  0  
 1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DEDU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00   
0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00   
0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00   
0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00   
0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00   
0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00   
0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00   
0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00   
0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00   
0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00   
0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00   
0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00   
0 1 0

22   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00   
0 0 0

22   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
NUMBER OF RADIAL INTEGRALS FOR ATOM   1  =   40

   NOT EQUIV ATOM2   Yb1
:E0_0002: E( 0)=0.3000
 APW+lo
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Re: [Wien] [Junk released by User action]Re: [Junk released by User action] Re: d start error

[413119008]

Dear sir

 Thanks every one.Now every think is okk.Thanks for the help

Quoting Laurence Marks :


The error message is clear:

error: /opt/OpenBLAS/lib/libopenblas.so: No such file or directory

Did you install openblas? If so, where is it in your system, i.e.
libopenblas?

You need the compilation options to point to the correct place. In
addition, ".so" is for a shared library and you don't include it like this.
It may be that you need "-L/opt/OpenBLAS/lib -lopenblas" but please first
find the files.

_
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 Sat, May 1, 2021, 02:02 <413119...@nitt.edu> wrote:



Quoting Lyudmila Dobysheva :

> 30.04.2021 16:10, 413119...@nitt.edu wrote:
>> When i checked with the compile.msg the error is shown in th R_libs
>> directory.
>
> Better show the whole diagnostic in the  compile.msg in the
> SRC_dstart directory.
>
>
> Lyudmila Dobysheva
> --
>
https://urldefense.com/v3/__http://ftiudm.ru/content/view/25/103/lang,english/__;!!Dq0X2DkFhyF93HkjWTBQKhk!HfjKY5gaRKXYV-CSHVfKLBun-5K-_cLVItSwxthy4kvJAr-Q1hO2WAXISbtybkulv_2Maw$
> 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)
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Re: [Wien] [Junk released by User action] Re: d start error

[413119008]

Quoting Lyudmila Dobysheva :


30.04.2021 16:10, 413119...@nitt.edu wrote:
When i checked with the compile.msg the error is shown in th R_libs  
directory.


Better show the whole diagnostic in the  compile.msg in the  
SRC_dstart directory.



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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rm -f *.o *_tmp_.* *.P .sequential .parallel *.mod
if [ -f .parallel ]; then \
   rm -f .parallel module.o W2kinit.o atom_read.o dstart.o gtfnam.o init.o 
make_inter.o make_spheres.o old_dstart.o pot_start.o pot_diff.o *.mod; \
fi
touch .sequential
make dstart FORT=gfortran FFLAGS=' -ffree-form -O2 -ftree-vectorize 
-march=native -ffree-line-length-none -ffpe-summary=none -fopenmp   '
make[1]: Entering directory '/home/narayanan/WIEN2k_19.2/SRC_dstart'
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c module.F
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c W2kinit.F
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c atom_read.F
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c atom_write.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c atom_superpos.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c charge.f
gcc -c cputim.c
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c cub_xc_back.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c deter.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c dstart.F
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c errclr.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c errflg.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c getfft.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c gpoint.f
gpoint.f:37:25:

   37 |   DO 110 I=0,2*LBIG-1
  | 1
Warning: Fortran 2018 deleted feature: Shared DO termination label 110 at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c gtfnam.F
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c init.F
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c integrn.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c inter_superpos.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c inter_write.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c kapp.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c kdelta.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c ifflim.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c make_inter.F
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c make_neigh_list.f
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c make_spheres.F
make_spheres.F:182:70:

  182 | 575  Rii(J)=R0(ia)*EXP( DX(ia)*DBLE(J-1) )
  |  1
Warning: Fortran 2018 deleted feature: DO termination statement which is not 
END DO or CONTINUE with label 575 at (1)
gfortran -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -fopenmp-c normal.f
gfortran -ffree-form -O2 -ftree-vectorize 

Re: [Wien] d start error

[413119008]

sir

   This is the site confige page as show below

 Recommended options for system linuxgfortran are:
  OpenMP switch:   -fopenmp
  Compiler options:-ffree-form -O2 -ftree-vectorize  
-march=native -ffree-line-length-none -ffpe-summary=none

  Linker Flags:$(FOPT) -L../SRC_lib
  Preprocessor flags:  '-DParallel'
  R_LIB (LAPACK+BLAS): /usr/lib64/libopenblas_pthreads.so.0 -lpthread

 Current settings:
  M   OpenMP switch:   -fopenmp
  O   Compiler options:-ffree-form -O2 -ftree-vectorize  
-march=native -ffree-line-length-none -ffpe-summary=none

  L   Linker Flags:$(FOPT) -L../SRC_lib
  P   Preprocessor flags   '-DParallel'
  R   R_LIBS (LAPACK+BLAS):/opt/OpenBLAS/lib/libopenblas.so
  F   FFTW options:
  FFTW-LIBS:
  X   LIBX options:
  LIBXC-LIBS:

  PO  Parallel options

  S   Save and Quit
  Q   Quit and abandon changes

  To change an item select option
When i checked with the compile.msg the error is shown in th R_libs  
directory.Can u please help me how can i correct the path

Quoting Gavin Abo :

Under "Compile time errors (if any) were" during Compile/Recompile  
of dstart with siteconfig, is it blank showing a successful build or  
does it show an error with dstart and have you checked the  
$WIENROOT/SRC_dstart/compile.msg?


username@computername:~/Desktop$ ls -l $WIENROOT/dstart
ls: cannot access '/home/username/WIEN2k/dstart': No such file or directory
username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ ./siteconfig
   *
   *    W I E N    *
   *  site configuration   *
   *

  Last configuration: Thu 29 Apr 2021 12:16:59 AM MDT
  Wien Version:   WIEN2k_21.1 (Release 14/4/2021)
  System: linuxgfortran


  S   Specify a System
  C   Specify Compiler
  O   Compiling Options (Compiler/Linker, Libraries)
  P   Configure Parallel Execution
  D   Dimension Parameters
  R   Compile/Recompile
  U   Update a package
  L   Perl Path (if not in /usr/bin/perl)
  T   Temp Path

  Q   Quit

  Selection: R

***
   *  Compile/Recompile programs *
***

 A   Compile all programs
 S   Select program

 Q   Quit

 Selection: S
   Which program to recompile? dstart

...

Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

 Press RETURN to continue

...
  Selection: Q


    site_config_lapw done.
username@computername:~/WIEN2k$ ls -l $WIENROOT/dstart
-rwxrwxr-x 1 username username 163360 Apr 29 00:23  
/home/username/WIEN2k/dstart

username@computername:~/WIEN2k$ which dstart
/home/username/WIEN2k/dstart

On 4/28/2021 10:36 PM, 413119...@nitt.edu wrote:

Sir

 narayanan@KANNAN:~$ ls -als /home/narayanan/WIEN2k_19.2/dstart
ls: cannot access '/home/narayanan/WIEN2k_19.2/dstart': No such  
file or directory
Also i checked the output files.Both the files you mentioned exists  
and contain the symmetry operations.

Quoting Peter Blaha :


do an
ls -als /home/narayanan/WIEN2k_19.2/dstart

Does it exist ?
Most likely the compilation did not work out.

Am 28.04.2021 um 14:53 schrieb 413119...@nitt.edu:

When i run x dstart iam getting the following error
narayanan@KANNAN:~/Downloads/WIEN2k_19.2$ x dstart
/home/narayanan/WIEN2k_19.2/dstart: Command not found.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/narayanan/WIEN2k_19.2/dstart dstart.def   failed


Quoting Peter Blaha :


Run    x dstart
and you should see a more informative error message.

Also check  case.outputs   for any errors
    case.struct    if the sysmmetry operations have been  
written to this file at the bottom.


Am 4/28/21 um 1:55 PM schrieb 413119...@nitt.edu:


sir


  i am using wien2k19.2 in my ubuntu system.when i run the  
initialization using w2web i am getting the error below.I tried  
some trouble shooting methods still not able to rectify the error




    dstart  -p > & .mist (22:32:09)  n stop error n
next is dstart
    110  k-points generated,ndiv=  10 10  10
 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
length of reciprocal lattice vectors:   1.164   1.164 1.164   
10.000  10.000  10.000

 NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisionsof G)
STOP KGEN ENDS
next is kgen
inputfiles prepared

  inputfiles prepared (22:32:09)
atom 2 has a large sphere and is a heavy element, consider  
setting HDLOs and/or larger LVNS

atom 1 has a large sphere , consider setting HDLOs and/or 

Re: [Wien] d start error

[413119008]

Sir

 narayanan@KANNAN:~$ ls -als /home/narayanan/WIEN2k_19.2/dstart
ls: cannot access '/home/narayanan/WIEN2k_19.2/dstart': No such file  
or directory
Also i checked the output files.Both the files you mentioned exists  
and contain the symmetry operations.

Quoting Peter Blaha :


do an
ls -als /home/narayanan/WIEN2k_19.2/dstart

Does it exist ?
Most likely the compilation did not work out.

Am 28.04.2021 um 14:53 schrieb 413119...@nitt.edu:

When i run x dstart iam getting the following error
narayanan@KANNAN:~/Downloads/WIEN2k_19.2$ x dstart
/home/narayanan/WIEN2k_19.2/dstart: Command not found.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/narayanan/WIEN2k_19.2/dstart dstart.def   failed


Quoting Peter Blaha :


Run    x dstart
and you should see a more informative error message.

Also check  case.outputs   for any errors
    case.struct    if the sysmmetry operations have been  
written to this file at the bottom.


Am 4/28/21 um 1:55 PM schrieb 413119...@nitt.edu:


sir


  i am using wien2k19.2 in my ubuntu system.when i run the  
initialization using w2web i am getting the error below.I tried  
some trouble shooting methods still not able to rectify the error




    dstart  -p > & .mist (22:32:09)  n stop error n
next is dstart
    110  k-points generated,ndiv=  10  10  10
 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
length of reciprocal lattice vectors:   1.164   1.164   1.164   
10.000  10.000  10.000

 NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisionsof G)
STOP KGEN ENDS
next is kgen
inputfiles prepared

  inputfiles prepared (22:32:09)
atom 2 has a large sphere and is a heavy element, consider  
setting HDLOs and/or larger LVNS

atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
STOP LSTART ENDS
 ALTERNATIVELY: specify charge localization (between 0.97 and  
1.0)to select core state

 recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
 SELECT ENERGY to separate core and valence states:
  PBESOL [(19) GGA of Perdew etal. 2008]
  WC [(11)  GGA of Wu-Cohen 2006]
  LDA    [( 5)]
 recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
 SELECT XCPOT:
next is lstart
0.0u 0.0s 0:00.00 0.0% 0+0k 8+40io 0pf+0w

  symmetry    (22:32:08)  SPACE GROUP CONTAINSINVERSION

next is symmetry
Number and name of space group: 166 (R -3 m)
NOTE: atom positions and space group operations
 Names of point group: 3m1    3m1    C3v
 Names of point group: -3m1  -3 2/m 1    D3d
 Names of point group: -3m1  -3 2/m 1    D3d

  sgroup  (22:32:08) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

next is sgroup
0.0u 0.0s 0:00.03 100.0% 0+0k 1656+88io 6pf+0w
SUMS TO 4.24000  LT.  NN-DIST= 4.26319
RMT(  3)=1.91000 AND RMT(  2)=2.33000
   ATOM  3  O  ATOM  2  Yb

SUMS TO 4.24000  LT.  NN-DIST= 4.26319
RMT(  2)=2.33000 AND RMT(  3)=1.91000
   ATOM  2  Yb ATOM  3  O

SUMS TO 4.26000  LT.  NN-DIST= 4.72410
RMT(  1)=2.35000 AND RMT(  3)=1.91000
   ATOM  1  Na ATOM  3  O

iix,iiy,iiz   5   5   5    
31.6363899    31.6363899     
155.7928650001

DSTMAX:   34.58601603003
specify nn-bondlength factor: (usually=2) [and optionally dlimit,  
dstmax (about 1.d-5, 20)]

STOP NN ENDS
next is nn
next is setrmt


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--
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Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac  WIEN2k: http://www.wien2k.at
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--
--
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
-



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Re: [Wien] d start error

[413119008]

When i run x dstart iam getting the following error
narayanan@KANNAN:~/Downloads/WIEN2k_19.2$ x dstart
/home/narayanan/WIEN2k_19.2/dstart: Command not found.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/narayanan/WIEN2k_19.2/dstart dstart.def   failed


Quoting Peter Blaha :


Runx dstart
and you should see a more informative error message.

Also check  case.outputs   for any errors
case.structif the sysmmetry operations have been  
written to this file at the bottom.


Am 4/28/21 um 1:55 PM schrieb 413119...@nitt.edu:


sir


  i am using wien2k19.2 in my ubuntu system.when i run the  
initialization using w2web i am getting the error below.I tried  
some trouble shooting methods still not able to rectify the error




    dstart  -p > & .mist (22:32:09)  n stop error n
next is dstart
    110  k-points generated, ndiv=  10  10  10
 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
length of reciprocal lattice vectors:   1.164   1.164   1.164   
10.000  10.000  10.000

 NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
STOP KGEN ENDS
next is kgen
inputfiles prepared

  inputfiles prepared (22:32:09)
atom 2 has a large sphere and is a heavy element, consider setting  
HDLOs and/or larger LVNS

atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
STOP LSTART ENDS
 ALTERNATIVELY: specify charge localization (between 0.97 and 1.0)  
to select core state

 recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
 SELECT ENERGY to separate core and valence states:
  PBESOL [(19) GGA of Perdew etal. 2008]
  WC [(11)  GGA of Wu-Cohen 2006]
  LDA    [( 5)]
 recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
 SELECT XCPOT:
next is lstart
0.0u 0.0s 0:00.00 0.0% 0+0k 8+40io 0pf+0w

  symmetry    (22:32:08)  SPACE GROUP CONTAINS INVERSION

next is symmetry
Number and name of space group: 166 (R -3 m)
NOTE: atom positions and space group operations
 Names of point group: 3m1    3m1    C3v
 Names of point group: -3m1  -3 2/m 1    D3d
 Names of point group: -3m1  -3 2/m 1    D3d

  sgroup  (22:32:08) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

next is sgroup
0.0u 0.0s 0:00.03 100.0% 0+0k 1656+88io 6pf+0w
SUMS TO 4.24000  LT.  NN-DIST= 4.26319
RMT(  3)=1.91000 AND RMT(  2)=2.33000
   ATOM  3  O  ATOM  2  Yb

SUMS TO 4.24000  LT.  NN-DIST= 4.26319
RMT(  2)=2.33000 AND RMT(  3)=1.91000
   ATOM  2  Yb ATOM  3  O

SUMS TO 4.26000  LT.  NN-DIST= 4.72410
RMT(  1)=2.35000 AND RMT(  3)=1.91000
   ATOM  1  Na ATOM  3  O

iix,iiy,iiz   5   5   5    
31.6363899    31.6363899     
155.7928650001

DSTMAX:   34.58601603003
specify nn-bondlength factor: (usually=2) [and optionally dlimit,  
dstmax (about 1.d-5, 20)]

STOP NN ENDS
next is nn
next is setrmt


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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac  WIEN2k: http://www.wien2k.at
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[Wien] d start error

[413119008]

sir


   i am using wien2k19.2 in my ubuntu system.when i run the  
initialization using w2web i am getting the error below.I tried some  
trouble shooting methods still not able to rectify the error




 dstart  -p > & .mist (22:32:09)  n stop error n
 next is dstart
 110  k-points generated, ndiv=  10  10  10
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
 length of reciprocal lattice vectors:   1.164   1.164   1.164   
10.000  10.000  10.000

  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
STOP KGEN ENDS
 next is kgen
 inputfiles prepared

  inputfiles prepared (22:32:09)
 atom 2 has a large sphere and is a heavy element, consider setting  
HDLOs and/or larger LVNS

 atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
STOP LSTART ENDS
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0)  
to select core state

  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  SELECT ENERGY to separate core and valence states:
   PBESOL [(19) GGA of Perdew etal. 2008]
   WC [(11)  GGA of Wu-Cohen 2006]
   LDA[( 5)]
  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]
  SELECT XCPOT:
 next is lstart
0.0u 0.0s 0:00.00 0.0% 0+0k 8+40io 0pf+0w

  symmetry(22:32:08)  SPACE GROUP CONTAINS INVERSION

 next is symmetry
Number and name of space group: 166 (R -3 m)
NOTE: atom positions and space group operations
  Names of point group: 3m13m1C3v
  Names of point group: -3m1  -3 2/m 1D3d
  Names of point group: -3m1  -3 2/m 1D3d

  sgroup  (22:32:08) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

 next is sgroup
0.0u 0.0s 0:00.03 100.0% 0+0k 1656+88io 6pf+0w
 SUMS TO 4.24000  LT.  NN-DIST= 4.26319
 RMT(  3)=1.91000 AND RMT(  2)=2.33000
ATOM  3  O  ATOM  2  Yb

 SUMS TO 4.24000  LT.  NN-DIST= 4.26319
 RMT(  2)=2.33000 AND RMT(  3)=1.91000
ATOM  2  Yb ATOM  3  O

 SUMS TO 4.26000  LT.  NN-DIST= 4.72410
 RMT(  1)=2.35000 AND RMT(  3)=1.91000
ATOM  1  Na ATOM  3  O

 iix,iiy,iiz   5   5   5   31.6363899  
   31.6363899155.7928650001

 DSTMAX:   34.58601603003
 specify nn-bondlength factor: (usually=2) [and optionally dlimit,  
dstmax (about 1.d-5, 20)]

STOP NN ENDS
 next is nn
 next is setrmt


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[Wien] Cif File

[413119008]

sir


 I am using wien2k in my ubuntu system and Iam not able to open  this  
cif file into structgen.when i click use this file iam getting an  
error in error files such that "this cif file cannot be acccessed.Also  
i want to know how can i make this as an input file for AFM  
calculation for Yb ions.



with regards

 Narayanan Namboodirir P



sd_1006604 (2).cif
Description: x-unknown/cif
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[Wien] Error while doing AfM calculation

[413119008]

sir

 Iam using wien2k 19.2 in my ubuntu system.while running scf  
calculation for3 atom system AFM, iam getting the following error



  stop error


#10  0x
#9  0x55eac48ddf09
#8  0x1470ab12dbf6
#7  0x55eac48ddede
#6  0x55eac48dfc98
#5  0x1470aba28379
#4  0x1470aba26e9a
#3  0x1470aba23ba4
#2  0x1470ab8b769d
#1  0x1470ab8b6ed5
#0  0x1470ab8b632a
Error termination. Backtrace:

Fortran runtime error: Bad integer for item 6 in list input
At line 41 of file struct_afm_check.f (unit = 5, file = 'NaYbO2.inclmcopy')

whether this error occure due to wrong rotational vector.If yes how  
can i choose correct one for my compound


with Regrads
Narayanan Nambooodir P

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[Wien] error in wien2k

[413119008]

Sir,

I am using Wien2k19.2 in my workstation with ubuntu  os and when i try  
to generate the structure by generating template and giving the  
lattice parameters manually and then run initialiastion, i am getting  
the following error



next is setrmt
 next is nn
STOP NN ENDS
 specify nn-bondlength factor: (usually=2) [and optionally dlimit,  
dstmax (about 1.d-5, 20)]

 DSTMAX:   34.67726136003
 iix,iiy,iiz   5   5   5   31.6704052  
   31.6704052156.203880




UNPHYSICAL RROR: Your sphere sizes are unphysically small 
   Most likely your structure is WRONG and will lead to a crash later
   You should probably stop and recheck your struct file

ERROR: automatic initialization stopped due to problems above.

 also when i try to import the structure file in cif format the  
system is not accepting.so i request you to help me in this regard


with regards


 Narayanan Namoodiri
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