[Wien] problem in creating input for dmftproj from wien2k
wasim raja Mondal
wasimr.mondal at gmail.com
Tue Apr 30 13:05:47 CEST 2013
Dear sir
sorry for asking silly question . I have created almblm.coeff.
This is the output file....
root at chimera:~/new_calculation# x lapw2 -almd
<U|U> : 1 0 1.000000
<U|U_dot> : 1 0 0.000000
<U_dot|U_dot> : 1 0 0.014008
0 2 F T F
0 2 F T F
Semicore for L= 0
<U_LO|U_LO> : 1 0 1.000000
<U|U_LO> : 1 0 0.121592
<U_dot|U_LO> : 1 0 -0.081938
End semicore
nLO_prn = 1
<U|U> : 1 1 1.000000
<U|U_dot> : 1 1 0.000000
<U_dot|U_dot> : 1 1 0.454516
1 2 F T F
1 2 F T F
Semicore for L= 1
<U_LO|U_LO> : 1 1 1.000000
<U|U_LO> : 1 1 0.364169
<U_dot|U_LO> : 1 1 0.622060
End semicore
nLO_prn = 1
<U|U> : 1 2 1.000000
<U|U_dot> : 1 2 0.000000
<U_dot|U_dot> : 1 2 0.198437
2 1 F F F
nLO_prn = 0
<U|U> : 1 3 1.000000
<U|U_dot> : 1 3 0.000000
<U_dot|U_dot> : 1 3 0.004123
nLO_prn = 0
<U|U> : 2 0 1.000000
<U|U_dot> : 2 0 -0.000000
<U_dot|U_dot> : 2 0 0.025440
0 2 F T F
0 2 F T F
Semicore for L= 0
<U_LO|U_LO> : 2 0 1.000000
<U|U_LO> : 2 0 0.974307
<U_dot|U_LO> : 2 0 0.035891
End semicore
nLO_prn = 1
<U|U> : 2 1 1.000000
<U|U_dot> : 2 1 -0.000000
<U_dot|U_dot> : 2 1 0.048156
1 1 F F F
nLO_prn = 0
<U|U> : 2 2 1.000000
<U|U_dot> : 2 2 -0.000000
<U_dot|U_dot> : 2 2 0.003584
nLO_prn = 0
<U|U> : 2 3 1.000000
<U|U_dot> : 2 3 -0.000000
<U_dot|U_dot> : 2 3 0.001130
nLO_prn = 0
MODUS=ALMD
ALMBLM coeff. have been printed. lapw2 stop
LAPW2 END
0.3u 0.2s 0:00.96 62.5% 0+0k 15336+3312io 61pf+0w
root at chimera:~/new_calculation#
Regards
wasim
On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal <wasimr.mondal at gmail.com
> wrote:
> Dear sir,
> I have just taken TiC example from user guide and run for
> non-spin polarised calculation.
>
> Regards
> wasim
>
>
> On Tue, Apr 30, 2013 at 12:12 PM, Peter Blaha <
> pblaha at theochem.tuwien.ac.at> wrote:
>
>> Mixing spin-polarized and non-spinpolarized calculations ??
>> (run_lapw and runsp_lapw )
>>
>>
>> On 04/30/2013 07:45 AM, wasim raja Mondal wrote:
>>
>>> Dear Prof. Peter Blaha
>>>
>>> I have gone through the shell-script of the user-guide. I found -almd
>>> flag and -qdmft flag for the dmft. But i am not getting how to run. I
>>> will start with the usual process as described in the quick start part
>>> in the user guide and going in the the session directory and type in the
>>> terminal lapw2 -almd command. I tried this and got the error.
>>>
>>> Error in LAPW2
>>> 'LAPW2' - can't open unit: 18
>>> 'LAPW2' - filename: wien.vsp
>>> 'LAPW2' - status: old form: formatted
>>>
>>> I do not know the correct process. Please help me.
>>>
>>> Regards
>>> wasim
>>>
>>>
>>> On Fri, Apr 26, 2013 at 7:09 PM, Peter Blaha
>>> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.**tuwien.ac.at<pblaha at theochem.tuwien.ac.at>>>
>>> wrote:
>>>
>>> Check the UG. These two files are ceated ONLY when using a special
>>> switch/input for lapw2.
>>>
>>>
>>> On 04/26/2013 02:48 PM, wasim raja Mondal wrote:
>>>
>>> Dear Prof. peter blaha and wien2k experts,
>>>
>>> I have installed wien2k_12 version in my ubuntu desktop. I have
>>> run the
>>> TiC example. I want to do LDA+DMFT calculation. For that I will
>>> take the
>>> output of wien2k and run dmftproj which is a part of TRIQS (I
>>> have
>>> installed it). According to the dmftproj manual, after succesful
>>> run of
>>> runscf there will be created two file. One is case.almblm and
>>> another is
>>> case.dmftsym. The last file that is case.dmftsym has been
>>> created but
>>> nothing is there inside the file and another file (case.almblm)
>>> has not
>>> been created. what should i do for creating the input file for
>>> dmftproj.
>>> I am giving the dayfile of my scf run of TiC. Please help me.
>>>
>>> Regards
>>> wasim
>>>
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 0 1 1
>>> in cycle 2 ETEST: 0 CTEST: 0
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 0 1 1
>>> in cycle 3 ETEST: 0 CTEST: 0
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 0 1 1
>>> in cycle 4 ETEST: .1092254750000000 CTEST: .4629260
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 0 1 1
>>> in cycle 5 ETEST: .0816757200000000 CTEST: .1775404
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 0 1 1
>>>
>>> in cycle 6 ETEST: .0194563700000000 CTEST: .1804727
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 0 1 1
>>> in cycle 7 ETEST: .0026946250000000 CTEST: .0759627
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 0 1 1
>>> in cycle 8 ETEST: .0030816400000000 CTEST: .0208062
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 0 1 1
>>> in cycle 9 ETEST: .0003383600000000 CTEST: .0072849
>>> hup: Command not found.
>>> LAPW0 END
>>> LAPW1 END
>>> LAPW2 END
>>> CORE END
>>> MIXER END
>>> ec cc and fc_conv 1 1 1
>>>
>>> > stop
>>>
>>>
>>>
>>> ______________________________**___________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac._**_at
>>> <mailto:Wien at zeus.theochem.**tuwien.ac.at<Wien at zeus.theochem.tuwien.ac.at>
>>> >
>>> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien>
>>>
>>> <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> >
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/__**wien@zeus.theochem.tuwien.ac._**
>>> _at/index.html<http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html>
>>> <http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**
>>> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>> >
>>>
>>>
>>> --
>>>
>>> P.Blaha
>>> ------------------------------**__----------------------------**
>>> --__--------------
>>>
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> Email: blaha at theochem.tuwien.ac.at
>>> <mailto:blaha at theochem.tuwien.**ac.at <blaha at theochem.tuwien.ac.at>>
>>> WWW:
>>> http://info.tuwien.ac.at/__**theochem/<http://info.tuwien.ac.at/__theochem/>
>>> <http://info.tuwien.ac.at/**theochem/<http://info.tuwien.ac.at/theochem/>
>>> >
>>> ------------------------------**__----------------------------**
>>> --__--------------
>>> ______________________________**___________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac._**_at
>>> <mailto:Wien at zeus.theochem.**tuwien.ac.at<Wien at zeus.theochem.tuwien.ac.at>
>>> >
>>> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien>
>>>
>>> <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> >
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/__**wien@zeus.theochem.tuwien.ac._**
>>> _at/index.html<http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html>
>>> <http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**
>>> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>> >
>>>
>>>
>>>
>>>
>>>
>>> ______________________________**_________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/**
>>> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>>
>>>
>> --
>>
>> P.Blaha
>> ------------------------------**------------------------------**
>> --------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/**
>> theochem/ <http://info.tuwien.ac.at/theochem/>
>> ------------------------------**------------------------------**
>> --------------
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/**
>> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130430/0f6b85b6/attachment.htm>
More information about the Wien
mailing list