’
gfortran: error: unrecognized command line option ‘-freal-loops’
make[1]: *** [modules.o] Error 1
make[1]: Leaving directory `/home/student/wien2k/SRC_lapw0'
make: *** [seq] Error 2
make: *** No rule to make target `complex'. Stop.
compile.msg (END)
Thanks
--
Goutam Kumar Gupta
Research
gap that i get is lower than reported (~0.4 eV below) after mbj
run.
3) frequently i get QTLB error.
Kindly suggest the standard way of looking such problem
Thanks
*Goutam Kumar Gupta*
*Mob:8561995547*
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nknown
lapw2c 00403FB9 Unknown Unknown Unknown
20.137u 0.508s 0:20.81 99.1%0+0k 0+0io 0pf+0w
error: command /home/IITJHOME/ambeshst/wien2k16/lapw2c lapw2.def failed
After that I rerun lapw1 but the problem persists.
please suggest me why this is occurring..
I am using WIEN2k_13.
On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at>
wrote:
> Is this with WIEN2k_13 or WIEN2k_16 ??
>
> If it is WIEN2k_16, I'd need your struct file (sent to my private email).
>
> Regards
>
>
> On 12/27/2016 02:4
igh memory.
Thanks
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*Goutam Kumar Gupta*
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we are changing
in the case.struct file.
which file will be used for optimization process and other properties
calculation??
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*Goutam Kumar Gupta*
*Mob:8561995547*
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-PARAMETER WITH n OTHER CHOICES, global APW
So please tell me about what is the maximum and minimum criteria of these
RMT value, Lmax , E parameter and also tell me about how these parameters
will effect the ground state properties.
Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547
the file 2.scf there are
> lines (for all atoms) with
>
> :FGL0xx .. total
>
> where xx referes to atom-numbers.
>
> Yes or no ?
>
>
> On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:
>
>> Dear Sir,
>>
>> We are using the wurzite (struct
e the "-fc" option for force convergence in the
> "run_lapw" command ?
>All the best,
> Luis
>
>
>
> 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA <pg201381...@iitj.ac.in>:
>
>> Dear sir
>> I want to calculate the p
guess what happened, without more details.
>
> PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS ???
>
> Remember Phonopy wants P cells only (no F), and in addition in some cases
> we had problems with hexagonal cases (but others as yours, namely to few
> displacements and t
th
"total forces" are required.
FORCE_SETS could not be created.
_
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*Goutam Kumar Gupta*
*Mob:8561995547*
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