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
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
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
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
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
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,
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
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
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:
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:
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
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
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]: ***
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
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
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?
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
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
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:
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
Respected sir,
Is there any way to convert a .struct file into .cif file format?
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SEARCH the MAILING-LIST at:
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
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
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
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
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
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
--
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:
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
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 :
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
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
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
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
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