[Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
th "total forces" are required. FORCE_SETS could not be created. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| -- *Goutam Kumar Gupta* *Mob:8561995547* ___ Wien mailing l

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
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

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
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

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
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

[Wien] Basic information

2016-06-20 Thread GOUTAM KUMAR GUPTA
-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

[Wien] error in the optimization process

2016-08-18 Thread GOUTAM KUMAR GUPTA
we are changing in the case.struct file. which file will be used for optimization process and other properties calculation?? Thanks *Goutam Kumar Gupta* *Mob:8561995547* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac

[Wien] General Information

2017-02-17 Thread GOUTAM KUMAR GUPTA
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* ___ Wien mailing list Wien@zeus.theochem.tuwien.

[Wien] Problem in optimization

2017-02-23 Thread GOUTAM KUMAR GUPTA
dly suggest modified optimization script for both volume and c/a ratio optimization. Thanks -- *Goutam Kumar Gupta* *Mob:8561995547* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAI

[Wien] (no subject)

2017-02-09 Thread GOUTAM KUMAR GUPTA
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..

Re: [Wien] Optic error

2016-12-28 Thread GOUTAM KUMAR GUPTA
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

[Wien] Optic error

2016-12-27 Thread GOUTAM KUMAR GUPTA
igh memory. Thanks -- *Goutam Kumar Gupta* *Mob:8561995547* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tu

[Wien] Compiler error

2017-12-23 Thread GOUTAM KUMAR GUPTA
’ 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