[Wien] hup: Command not found. Invalid null command.
AJAY SINGH VERMA
ajay_phy at hotmail.com
Tue Apr 12 14:24:45 CEST 2011
thank u sir, the invalid null command problem got solved when i compiled the recent 11 version of Wien2k with ifort.
But the problem that i am facing now is the that i start a test run for ni(fcc) as given in userguide using default RKmax and 3000 k points, start scf cycle by (run_lapw -cc 0.0001) but what i got is the following error.
asverma at asverma-desktop:~/WORK/ni$ init_lapw
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.
Enter reduction in %
specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]
DSTMAX: 22.0000004768372
ATOM 1 Ni ATOM 1 Ni
RMT( 1)=2.30000 AND RMT( 1)=2.30000
SUMS TO 4.60000 LT. NN-DIST= 4.73762
NN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
atom Z RMT-max RMT
1 28.0 2.35 2.35
Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
d
> nn (17:33:10) specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]
2
DSTMAX: 22.0000004768372
ATOM 1 Ni ATOM 1 Ni
RMT( 1)=2.30000 AND RMT( 1)=2.30000
SUMS TO 4.60000 LT. NN-DIST= 4.73762
NN ENDS
0.0u 0.0s 0:02.22 0.0% 0+0k 0+8io 0pf+0w
-----> check in ni.outputnn for overlapping spheres,
coordination and nearest neighbor distances
-----> continue with sgroup or edit the ni.struct file (c/e)
c
> sgroup (17:33:17) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
Names of point group: m-3m 4/m -3 2/m Oh
Number and name of space group: 225 (F m -3 m)
-----> check in ni.outputsgroup for proper symmetry, compare
with your struct file and later with ni.outputs
sgroup has also produced a new struct file based on your old one.
If you see warnings above, consider to use the newly generated
struct file, which you can view (edit) now.
-----> continue with symmetry (old case.struct) or use/edit ni.struct_sgroup ? (c/e)
c
> symmetry (17:33:20) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+56io 0pf+0w
-----> check in ni.outputs the symmetry operations,
the point symmetries and compare with results from sgroup
-----> continue with lstart or edit the ni.struct_st file (c/e/x)
c
CREATE A NEW ni.inst FILE with PROPER ATOMS
Eventually specify switches for instgen_lapw (or press ENTER):
-up (default) -dn -nm (non-magnetic) -ask
-up
1 Atoms found: Ni
generate atomic configuration for atom 1 : Ni
> lstart (17:33:29) SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
13
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
-6.0
LSTART ENDS
0.0u 0.0s 0:10.64 0.9% 0+0k 0+512io 0pf+0w
-----> continue with kgen or edit the ni.inst file and rerun lstart (c/e)
c
-----> in ni.in1_st select RKmax ( usually 5.0 - 9.0 )
-----> in ni.in2_st select LM's, GMAX and Fermi-Energy method
> inputfiles prepared (17:33:57)
> kgen (17:33:57) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
3000
length of reciprocal lattice vectors: 1.624 1.624 1.624 14.422 14.422 14.422
104 k-points generated, ndiv= 14 14 14
KGEN ENDS
0.0u 0.0s 0:04.95 1.0% 0+0k 0+464io 0pf+0w
-----> check in ni.klist number of generated K-points
-----> continue with dstart or execute kgen again or exit (c/e/x)
c
> dstart (17:34:06) DSTART ENDS
0.7u 0.0s 0:00.98 76.5% 0+0k 0+200io 0pf+0w
-----> check in ni.outputd if gmax > gmin, normalization
-----> new ni.in0 generated
-----> do you want to perform a spinpolarized calculation ? (n/y)
y
> dstart -up (17:34:12) DSTART ENDS
0.7u 0.0s 0:01.32 59.0% 0+0k 0+192io 0pf+0w
> dstart -dn (17:34:14) DSTART ENDS
0.7u 0.0s 0:01.18 66.1% 0+0k 0+192io 0pf+0w
-----> do you want to perform an antiferromagnetic calculation ? (N/y)
N
init_lapw finished ok
asverma at asverma-desktop:~/WORK/ni$ run_lapw -cc 0.0001
hup: Command not found.
LAPW0 END
LAPW1 - Error
> stop error
asverma at asverma-desktop:~/WORK/ni$
I had attached ni.struct and lapw1_error file please see these.
I am not understanding where i am wrong as i had previously done calculation for cdgep2 (not spin polarised) that ran sucessfully.
Waiting for ur response.
Thanking u.
Sincerely,
AS Verma
> Date: Mon, 11 Apr 2011 07:56:26 +0200
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] hup: Command not found. Invalid null command.
>
> The message about the "hup" command is unproblematic.
>
> About "Invalid null command" I'm not completely sure.
>
> If you are using an older WIEN2k version, it could be that your Linux
> does not accept the syntax of the "awk" command in x_lapw
> and this may mean that the automatic recognition of a complex case may
> not work.
>
> Upgrade to WIEN2k_11.
>
> Am 11.04.2011 06:03, schrieb AJAY SINGH VERMA:
> > *Gud morning sir,
> > i am using wien2k using executables but while running run_lapw some error occurs, what i get on the command prompt is as follows.
> > asverma at asverma-laptop:~/work/cdgep2$ run_lapw *
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 2 ETEST: 0 CTEST: 0
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 3 ETEST: 0 CTEST: 0
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 4 ETEST: .0914830950000000 CTEST: .1438958
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 5 ETEST: .0434950100000000 CTEST: .1327501
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 6 ETEST: .0036462400000000 CTEST: .0458764
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 7 ETEST: .0021384350000000 CTEST: .0363280
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 8 ETEST: .0010056200000000 CTEST: .0072549
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 9 ETEST: .0004292050000000 CTEST: .0045585
> > hup: Command not found.
> > Invalid null command.
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > Invalid null command.
> > CORE END
> > Invalid null command.
> > MIXER END
> > ec cc and fc_conv 1 1 1
> >
> > > stop
> > asverma at asverma-laptop:~/work/cdgep2$ save_lapw 100
> > Fallback to compatibility mode with "old" save_lapw
> > broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under 100
> > asverma at asverma-laptop:~/work/cdgep2$ rm *.bro*
> > rm: cannot remove `*.bro*': No such file or directory
> > asverma at asverma-laptop:~/work/cdgep2$ tail *.dayfile
> > > lapw0 (12:23:41) 11.2u 0.1s 0:11.33 100.0% 0+0k 0+2168io 0pf+0w
> > > lapw1 -c (12:23:52) 30.2u 1.1s 0:17.86 175.9% 0+0k 0+38120io 0pf+0w
> > > lapw2 -c (12:24:10) 7.2u 0.3s 0:04.88 156.3% 0+0k 0+2592io 0pf+0w
> > > lcore (12:24:15) 0.0u 0.0s 0:00.03 100.0% 0+0k 0+352io 0pf+0w
> > > mixer (12:24:15) 0.1u 0.0s 0:00.17 94.1% 0+0k 0+3464io 0pf+0w
> > :ENERGY convergence: 1 0.0001 .0000572100000000
> > :CHARGE convergence: 0 0.0000 .0017899
> > ec cc and fc_conv 1 1 1
> >
> > > stop
> > asverma at asverma-laptop:~/work/cdgep2$
> >
> > I am not able to understand wheather there is any problem.also while i was using DOS utility i got
> >
> > Commandline: *x lapw2 -qtl *
> > Program input is: *""*
> >
> > Invalid null command.
> > head: cannot open `cdgep2.in2' for reading: No such file or directory
> > cp: cannot stat `cdgep2.in2': No such file or directory
> > sed: can't read .oldin2: No such file or directory
> > forrtl: severe (24): end-of-file during read, unit 5, file /home/asverma/work/cdgep2/cdgep2.in2
> > Image PC Routine Line Source
> > lapw2 082CDBED Unknown Unknown Unknown
> > lapw2 082CD165 Unknown Unknown Unknown
> > lapw2 08288C98 Unknown Unknown Unknown
> > lapw2 08252AFA Unknown Unknown Unknown
> > lapw2 0825241B Unknown Unknown Unknown
> > lapw2 0826C8A1 Unknown Unknown Unknown
> > lapw2 080813C7 MAIN__ 198 lapw2_tmp_.F
> > lapw2 080482A1 Unknown Unknown Unknown
> > lapw2 082D8E30 Unknown Unknown Unknown
> > lapw2 08048161 Unknown Unknown Unknown
> > 0.0u 0.0s 0:00.38 0.0% 0+0k 8+16io 0pf+0w
> > error: command /home/asverma/wien10/lapw2 lapw2.def failed
> >
> > please help.thanks
> >
> > sincerely
> > AS Verma
> >
> >
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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