[Wien] Regarding Super cell
Indranil mal
indranil.mal at gmail.com
Mon May 20 07:15:46 CEST 2019
Got the error after simulating the file into different directory
\n stop error \n
error: command /home/dps/WIEN2K/symmetry symmetry.def failed
0.025u 0.003s 0:00.06 33.3% 0+0k 824+8io 1pf+0w
#12 0xffffffffffffffff
#11 0x559f9d0dffb9
#10 0x14c616591b96
#9 0x559f9d0dff8e
#8 0x559f9d0e0312
#7 0x559f9d0e8f67
#6 0x14c616e955b8
#5 0x14c616e95482
#4 0x14c616e92b93
#3 0x14c616e91a33
#2 0x14c616d1b68d
#1 0x14c616d1aec5
#0 0x14c616d1a31a
Error termination. Backtrace:
Fortran runtime error: End of file
> symmetry (10:38:24) At line 67 of file latsym.f (unit = 20, file = 'test_Structure.struct')
next is symmery
Number and name of space group: 111 (P -4 2 m)
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: -42m -42m D2d
Names of point group: -42m -42m D2d
Names of point group: 2 2 C2
Names of point group: 2 2 C2
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: 1 1 C1
Names of point group: 2 2 C2
Names of point group: 1 1 C1
Names of point group: m m Cs
Names of point group: m m Cs
Names of point group: 2 2 C2
Names of point group: 2 2 C2
Names of point group: -42m -42m D2d
Names of point group: -42m -42m D2d
> sgroup (10:38:24) 0.002u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
next is sgroup
0.203u 0.003s 0:00.21 95.2% 0+0k 392+2768io 2pf+0w
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 29)=2.18000 AND RMT( 6)=2.18000
ATOM 29 As12 ATOM 6 Ga5
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 28)=2.18000 AND RMT( 5)=2.18000
ATOM 28 As11 ATOM 5 Ga4
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 27)=2.18000 AND RMT( 11)=2.18000
ATOM 27 As10 ATOM 11 Ga10
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 26)=2.18000 AND RMT( 11)=2.18000
ATOM 26 As9 ATOM 11 Ga10
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 25)=2.18000 AND RMT( 17)=2.18000
ATOM 25 As8 ATOM 17 Ga16
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 24)=2.18000 AND RMT( 16)=2.18000
ATOM 24 As7 ATOM 16 Ga15
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 23)=2.18000 AND RMT( 4)=2.18000
ATOM 23 As6 ATOM 4 Ga3
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 22)=2.18000 AND RMT( 3)=2.18000
ATOM 22 As5 ATOM 3 Ga2
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 21)=2.18000 AND RMT( 8)=2.18000
ATOM 21 As4 ATOM 8 Ga7
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 20)=2.18000 AND RMT( 8)=2.18000
ATOM 20 As3 ATOM 8 Ga7
SUMS TO 3.68000 LT. NN-DIST= 4.61573
RMT( 19)=2.18000 AND RMT( 2)=1.50000
ATOM 19 As2 ATOM 2 B 1
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 18)=2.18000 AND RMT( 1)=2.18000
ATOM 18 As1 ATOM 1 Ga1
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 17)=2.18000 AND RMT( 25)=2.18000
ATOM 17 Ga16 ATOM 25 As8
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 16)=2.18000 AND RMT( 24)=2.18000
ATOM 16 Ga15 ATOM 24 As7
SUMS TO 4.36000 LT. NN-DIST= 4.61573
STOP NN ENDS
RMT( 15)=2.18000 AND RMT( 27)=2.18000
ATOM 15 Ga14 ATOM 27 As10
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 14)=2.18000 AND RMT( 26)=2.18000
ATOM 14 Ga13 ATOM 26 As9
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 13)=2.18000 AND RMT( 29)=2.18000
ATOM 13 Ga12 ATOM 29 As12
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 12)=2.18000 AND RMT( 28)=2.18000
ATOM 12 Ga11 ATOM 28 As11
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 11)=2.18000 AND RMT( 26)=2.18000
ATOM 11 Ga10 ATOM 26 As9
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 10)=2.18000 AND RMT( 29)=2.18000
ATOM 10 Ga9 ATOM 29 As12
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 9)=2.18000 AND RMT( 28)=2.18000
ATOM 9 Ga8 ATOM 28 As11
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 8)=2.18000 AND RMT( 21)=2.18000
ATOM 8 Ga7 ATOM 21 As4
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 7)=2.18000 AND RMT( 22)=2.18000
ATOM 7 Ga6 ATOM 22 As5
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 6)=2.18000 AND RMT( 29)=2.18000
ATOM 6 Ga5 ATOM 29 As12
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 5)=2.18000 AND RMT( 28)=2.18000
ATOM 5 Ga4 ATOM 28 As11
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 4)=2.18000 AND RMT( 23)=2.18000
ATOM 4 Ga3 ATOM 23 As6
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 3)=2.18000 AND RMT( 22)=2.18000
ATOM 3 Ga2 ATOM 22 As5
SUMS TO 3.68000 LT. NN-DIST= 4.61573
RMT( 2)=1.50000 AND RMT( 19)=2.18000
ATOM 2 B 1 ATOM 19 As2
SUMS TO 4.36000 LT. NN-DIST= 4.61573
RMT( 1)=2.18000 AND RMT( 18)=2.18000
ATOM 1 Ga1 ATOM 18 As1
NAMED ATOM: As12 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As11 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As10 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As9 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As8 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As7 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As6 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As5 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As4 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As3 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As2 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: As1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga16 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga15 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga14 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga13 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga12 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga11 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga10 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga9 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga8 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga7 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga6 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga5 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga4 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga3 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga2 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: B 1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ga1 Z changed to IATNR+999 to determine equivalency
iix,iiy,iiz 2 2 3 63.957425999999998
63.957425999999998 63.957425999999998
DSTMAX: 35.496371430000003
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
next is nn
next is setrmt
On Mon, May 20, 2019 at 1:01 AM <tran at theochem.tuwien.ac.at> wrote:
> 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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> >
> >
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