[Wien] Regarding Super cell

[tran at theochem.tuwien.ac.at]

Hi,

The message
"At line 130 of file insld.f (unit = 20, file = 'B1Ga72As_LDA_MBJ.struct')"
says that there is something wrong in the struct file. Send it such that
we can have a look at it.

F. Tran

On Sunday 2019-05-19 15:32, Indranil mal wrote:

>Date: Sun, 19 May 2019 15:32:08
>From: Indranil mal <indranil.mal at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Regarding Super cell
>
>Dear sir/ Users
>                      After making a 223 super cell for a (216 F43m) space group I'm trying to replace  one host atom (anion
>or cation) with a smaller size atom then in Xcrysden the smaller atom not showing bond to any atoms. Along with this the
>structure file changes by xnn if I do accept the  and start xsgroup then the space group changes after accepting that I am
>getting the error 
>Commandline: x lstart -p
>Program input is: "5 -6.0 "
>
>  SELECT XCPOT:
>  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
>               LDA    [( 5)]
>               WC     [(11)  GGA of Wu-Cohen 2006]
>               PBESOL [(19) GGA of Perdew etal. 2008]
>  SELECT ENERGY to separate core and valence states:
>  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state
>At line 130 of file insld.f (unit = 20, file = 'B1Ga72As_LDA_MBJ.struct')
>Fortran runtime error: End of file
>
>Error termination. Backtrace:
>#0  0x14f62065831a
>#1  0x14f620658ec5
>#2  0x14f62065968d
>#3  0x14f6207cfa33
>#4  0x14f6207d001a
>#5  0x14f6207ccfcd
>#6  0x14f6207d112c
>#7  0x14f6207d24bc
>#8  0x562615f286ca
>#9  0x562615f2ed95
>#10  0x562615f23e2e
>#11  0x14f61fcb7b96
>#12  0x562615f23e59
>#13  0xffffffffffffffff
>0.064u 0.000s 0:00.06 100.0% 0+0k 0+512io 0pf+0w
>error: command   /home/dps/WIEN2K/lstart lstart.def   failed
>
>
>How ever If I do not accept the space group change then I got the error MULT not equal please check xnn out file.
>
>please help
>
>