-V qp error for Ferromegnatic structure

Questions and doubts about the spin-dependent version of Yambo.

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-V qp error for Ferromegnatic structure

Postby xixi » Sat Aug 31, 2013 3:10 am

Dear Developer;

I was testing a molecule with 1 mB magnetic moment,

however, I find ~/soft/yambo-3.3.0-rev41/bin/yambo -o b -V qp cannot work

it says

forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
yambo 000000000084385D Unknown Unknown Unknown
yambo 0000000000842365 Unknown Unknown Unknown
yambo 00000000007F9D99 Unknown Unknown Unknown
yambo 00000000007C501F Unknown Unknown Unknown
yambo 00000000007C4852 Unknown Unknown Unknown
yambo 00000000007E8760 Unknown Unknown Unknown
yambo 00000000004FDD18 Unknown Unknown Unknown
yambo 0000000000467002 Unknown Unknown Unknown
yambo 0000000000409230 Unknown Unknown Unknown
yambo 0000000000405F26 Unknown Unknown Unknown
libc.so.6 00000037ED01D994 Unknown Unknown Unknown
yambo 0000000000405169 Unknown Unknown Unknown



maybe the code cannot set the QP correction in both 2 spin channels?

Tanks
xixi
 
Posts: 30
Joined: Tue Mar 24, 2009 1:08 pm

Re: -V qp error for Ferromegnatic structure

Postby Davide Sangalli » Sat Aug 31, 2013 11:20 am

Dear xixi,
I moved your post under the "Spin-dependent and spinorial calculations"

yambo is actually able to set different qp corrections in the two spin channel.
It is difficult however to understand which is the problem in your care.
Try to post more informations as suggested in the "READEME first post": viewtopic.php?f=28&t=37

Best,
Davide

P.S: please fill your signature with your full name and affiliation, this is a rule of the forum.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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Re: -V qp error for Ferromegnatic structure

Postby xixi » Sun Sep 01, 2013 5:15 am

Dear David;

I have uploaded all the files in the attachment, I choose a CH3 group which has 1 mB moment,

then I do the optics

~/soft/yambo-3.3.0-rev41/bin/yambo -o b -V qp

than the error is

~/soft/yambo-3.3.0-rev41/bin/yambo -o b -b -y d -V all
forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
yambo 000000000084385D Unknown Unknown Unknown
yambo 0000000000842365 Unknown Unknown Unknown
yambo 00000000007F9D99 Unknown Unknown Unknown
yambo 00000000007C501F Unknown Unknown Unknown
yambo 00000000007C4852 Unknown Unknown Unknown
yambo 00000000007E8760 Unknown Unknown Unknown
yambo 00000000004FDD18 Unknown Unknown Unknown
yambo 0000000000467002 Unknown Unknown Unknown
yambo 0000000000409230 Unknown Unknown Unknown
yambo 0000000000405F26 Unknown Unknown Unknown
libc.so.6 0000003820E1D974 Unknown Unknown Unknown
yambo 0000000000405169 Unknown Unknown Unknown


Thanks !


Siew Siew Chia
SUTD
Singapore
Last edited by xixi on Sun Sep 01, 2013 5:19 am, edited 1 time in total.
xixi
 
Posts: 30
Joined: Tue Mar 24, 2009 1:08 pm

Re: -V qp error for Ferromegnatic structure

Postby xixi » Sun Sep 01, 2013 5:17 am

sorry, i find the attachment isn't shown in the last post,

my abinit input is (abinit v7.2.1 with yambo patch applied)
========================
ndtset 2
acell 3*11.338357
natom 4

ntypat 2
typat 3*1 1*2
znucl 1 6
xred
0.4483028726303862 0.3664531549082302 0.5248475264377899
0.4338519234314673 0.5881656836699252 0.3026645262711235
0.4289311935894891 0.6698401011008797 0.6066690622711235
0.4377099425866387 0.5416925194892626 0.4782218254377898

ecut 20
toldfe1 1.0d-8
nstep 100

ngkpt 1 1 1
kptopt 1
shiftk 0.0 0.0 0.0

nspinor 1
nsppol 2
nspden 2
spinat
0.3 0.0 0.0
0.3 0.0 0.0
0.3 0.0 0.0
0.3 0.0 0.0

nband1 10
enunit 1

nsym2 0
symmorphi2 0

iscf2 -2
getden2 1
tolwfr2 1.0d-10
nstep2 300
nband2 10
nbandkss2 10
kssform2 3
==========================
Siew Siew Chia
SUTD
Singapore
xixi
 
Posts: 30
Joined: Tue Mar 24, 2009 1:08 pm

Re: -V qp error for Ferromegnatic structure

Postby xixi » Fri Sep 06, 2013 3:55 am

seems pwscf also cannot work....

SSC
xixi
 
Posts: 30
Joined: Tue Mar 24, 2009 1:08 pm

Re: -V qp error for Ferromegnatic structure

Postby Davide Sangalli » Fri Sep 06, 2013 8:35 am

Dear Siew Siew Chia,
I managed to reproduce your problem. It is something we had already fixed in the non-GPL development version of yambo. We will soon move the fix also in the GPL version. I'll notify you here when this will be done.

Best,
Davide

P.S.: for the signature, you can insert it in the options of your account.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
User avatar
Davide Sangalli
 
Posts: 314
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Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy


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