[Wien] Regarding Super cell

[tran at theochem.tuwien.ac.at]

If I execute init_lapw using Super_Cell_Replaced_By_One_Atom.struct
then there is no problem. Copy the struct file in a new directory
and do init_lapw.


On Sunday 2019-05-19 19:11, Indranil mal wrote:

>Date: Sun, 19 May 2019 19:11:34
>From: Indranil mal <indranil.mal at gmail.com>
>To: tran at theochem.tuwien.ac.at
>Subject: Re: [Wien] Regarding Super cell
>
>
>
>On Sun, May 19, 2019 at 10:39 PM Indranil mal <indranil.mal at gmail.com> wrote:
>
>
>On Sun, May 19, 2019 at 8:33 PM <tran at theochem.tuwien.ac.at> wrote:
>      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
>      >
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