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Messages - renren123123

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16
General Questions and Answers / Re: HOW TO SAVE THE DATA in 2009.06
« on: September 27, 2009, 03:58 »
Thank you for your advice!
I know why I initially didnot run "nlpython a.py > a.log &"
I dont install the software well!

17
General Questions and Answers / HOW TO SAVE THE DATA in 2009.06
« on: September 24, 2009, 15:23 »
Recently, someone has installed the ase-2009.06, and has a basical problem: how to save calculated data like as in atk-2008.10: atk a.py > a.log &
thank you very much!

18
General Questions and Answers / How to define current under Spin-calculation
« on: September 15, 2009, 05:17 »
Recently, I calculated a simple system adoping spin-polarized, as we know, the results consist of spin-up and spin-down parts, the current is like this, according to above description, we want to see clearly following definations:
1. spin-polarized current or spin current in my calculation?
2. if  it is spin-polarized current or spin current, is the value the sum of spin-up and spin-down current? or half of them? can be observed in experiment for each kind of spin-polarized current?
3. which one is better for spin-dependent or spin-polarized in calculation of ATK?

thank you very much!

19
General Questions and Answers / Re: how to explain this? is it wrong?
« on: August 27, 2009, 15:28 »
I have the same PDOS script as the forum. I firstly calculated the SCF to obtain the nc file, later, using the PDOS script to get the PDOS, it is easy!

20
General Questions and Answers / Re: how to explain this? is it wrong?
« on: August 27, 2009, 01:42 »
However, yesterday I had calculated the whole scattering region or one except surface atoms, their curves are very like each other. All peaks are included in both consituations.

21
General Questions and Answers / Re: how to explain this? is it wrong?
« on: August 26, 2009, 16:54 »
Thank you for your clear explaination! If some molecular orbitals in middle extended molecule(all atoms in the middle scattering region) are located in the transmission gap, can we say that the orbitals are supressed according to the Transmission spectrum and molecular orbitals in bias window? What is the relation between transmission and molecular orbitals(E)?

22
General Questions and Answers / Re: how to explain this? is it wrong?
« on: August 26, 2009, 16:01 »
Recently, I very want to know the following points:
1. the defination of density of states(DOS), does it stand for the number of the states? what is the intuitional respects?
2. In above figure, there are two DOS peaks in its transmission gap below the Fermi level, how to explain this display? why the difference between DOS and T?

23
Installation and License Questions / installation problem in ASE 2009.06
« on: August 24, 2009, 12:27 »
When I run the nlpython *.py after installing the ase2009.06.0 according to the installation manual in websit, and displays:
/home/ase0906/atk-2009.06/nlpython/bin/nlpython_exec: /lib64/tls/libc.so.6: version `GLIBC_2.4' not found (required by /home/ase0906/atk-2009.06/nlpython/bin/../lib/libpython2.6.so.1.0)  

We run the command : cat /proc/version and displays:
cat /proc/version
Linux version 2.6.9-78.ELsmp (brewbuilder@ls20-bc2-14.build.redhat.com) (gcc version 3.4.6 20060404 (Red Hat 3.4.6-10)) #1 SMP Wed Jul 9 15:46:26 EDT 2008

later, we run : rpm -qa | grep glibc and shows as following:
glibc-2.3.4-2.41
compat-glibc-2.3.2-95.30
glibc-utils-2.3.4-2.41
glibc-headers-2.3.4-2.41
compat-glibc-2.3.2-95.30
glibc-2.3.4-2.41
glibc-devel-2.3.4-2.41
compat-glibc-headers-2.3.2-95.30
glibc-profile-2.3.4-2.41
glibc-kernheaders-2.4-9.1.103.EL
glibc-devel-2.3.4-2.41
glibc-common-2.3.4-2.41

finally we download some rpms about glibc 2.4 or advancer version, but remain show:

rpm -ivh glibc-32bit-2.9-3.1.x86_64.rpm
warning: glibc-32bit-2.9-3.1.x86_64.rpm: V3 DSA signature: NOKEY, key ID 56b4177a
error: Failed dependencies:
        rpmlib(PayloadIsLzma) <= 4.4.2-1 is needed by glibc-32bit-2.9-3.1.x86_64

warning: glibc-2.5-34.i386.rpm: V3 DSA signature: NOKEY, key ID 652e84dc
error: Failed dependencies:
        glibc-common = 2.5-34 is needed by glibc-2.5-34.i386
        glibc > 2.3.4 conflicts with glibc-common-2.3.4-2.41.x86_64  

rpm -ivh glibc-common-2.5-34.i386.rpm
warning: glibc-common-2.5-34.i386.rpm: V3 DSA signature: NOKEY, key ID e8562897
error: Failed dependencies:
        glibc < 2.5 conflicts with glibc-common-2.5-34.i386
[ase0906@node11 ase0906]$ rpm -ivh glibc-2.5-34.i386.rpm
warning: glibc-2.5-34.i386.rpm: V3 DSA signature: NOKEY, key ID 652e84dc
error: Failed dependencies:
        glibc-common = 2.5-34 is needed by glibc-2.5-34.i386
        glibc > 2.3.4 conflicts with glibc-common-2.3.4-2.41.x86_64
 
Can you tell me how to deal with successfully?
Additionally, which linux version do you recommend for both atk(2008.10) and ASE(2009.06)?      
Is the license of the ASE 2009.06.0  fit for the 2009.06.2?
Thank you very much!!!

24
General Questions and Answers / Re: how to display the MPSH picture?
« on: August 19, 2009, 15:05 »
Thank you for your helps! The strange problem has been solved by Anders Blom.
the method is seperating the MPSH from the twoprobe configuration by add a new vnl.

25
General Questions and Answers / Re: how to display the MPSH picture?
« on: August 19, 2009, 13:43 »
thank you! I realy do like what you said all the time.

26
General Questions and Answers / Re: how to display the MPSH picture?
« on: August 19, 2009, 12:10 »
it works normally for other examples, but it doesnt for this!

27
General Questions and Answers / Re: how to display the MPSH picture?
« on: August 19, 2009, 10:08 »
how to distill the MPSH data, can it be ploted by origin?Thank you very much!

28
General Questions and Answers / Re: how to display the MPSH picture?
« on: August 19, 2009, 09:34 »
To make sure this problem, I started to calculate a MPSH, and the size of the vnl file is only 7Mb, the problem remains.

29
General Questions and Answers / Re: how to display the MPSH picture?
« on: August 19, 2009, 09:26 »
I click "inset" and check our input file, it is right as said in manual.

30
General Questions and Answers / Re: how to display the MPSH picture?
« on: August 19, 2009, 09:19 »
it display like the figure1:

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