problem ,gw1 tutorial... emergency

new_986 · Post by **new_986** » Sun Dec 05, 2010 4:49 pm

Hi
Im using abinit and as duly I started with tutorials but there is a phrase in section 2 of 1st GW tutorial i can't get it what it does mean. the phrase is :After running step you will need the KSS and SCR files produced in this run for the next runs (up to 6.8). Move tgw1_xo_DS2_KSS to tgw1_xo_DS1_KSS and tgw1_xo_DS3_SCR to tgw1_xo_DS1_SCR.
with regards!
Nawzad A.

mazuju · Post by **mazuju** » Mon Dec 06, 2010 9:42 am

Hi,
It means to copy tgw1_2o_DS2_KSS to tgw1_3o_DS1_KSS and tgw1_2o_DS3_SCR to tgw1_3o_DS1_SCR when you come to section 3. Because in tgw1_3.in file, you can find :
getkss 1
getscr 1

MJ

new_986 · Post by **new_986** » Tue Dec 07, 2010 2:24 pm

i had renamed (tgw1o_DS2_KSS) file to (tgw1o_DS1_KSS) and file (tgw1o_DS3_SCR)
to (tgw1o_DS1_SCR) , i got these:
in log file (iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is tgw1_xo_DS1_KSS)
in main running directotory (At line 154 of file iofn2.F90 (unit = 9, file = 'tgw1_xo_DS1_KSS')
Fortran runtime error: Bad real number in item 1 of list
input)

jolafc · Post by **jolafc** » Tue Dec 07, 2010 8:01 pm

Hi,

You get this error because abinit confuses tgw1_xo_DS1_KSS with your first pseudopotential file. Hence, your .files file has a problem. To say what the specific problem is, we would need you to post your .files file on the forum.

Jonathan

new_986 · Post by **new_986** » Fri Dec 17, 2010 12:23 pm

Hi...
This is my Files file:
tgw1_3.in
tgw1_3.out
tgw1i
tgw1o
tgw1
tgw1o_DS1_KSS
tgw1o_DS1_SCR
14si.pspnc

Nawzad

loefaas · Post by **loefaas** » Fri Dec 17, 2010 2:54 pm

new_986 wrote:Hi...
This is my Files file:
tgw1_3.in
tgw1_3.out
tgw1i
tgw1o
tgw1
tgw1o_DS1_KSS
tgw1o_DS1_SCR
14si.pspnc
Nawzad

Hi,

Please remove the KSS and SCR filenames from the Files file. The reading of previous SCR and KSS are handled in the input-file via getscr and getkss variables.

Henrik

david.waroquiers · Post by **david.waroquiers** » Fri Dec 17, 2010 3:09 pm

Hi,

You can find more information on how input/output files are handled in the following link :

http://www.abinit.org/documentation/hel ... elp.html#4

David

shalom · Post by **shalom** » Fri Dec 08, 2017 9:48 pm

Good evening friends.
My problem is that I try to do the test with the input file tgw1_1.in but I do not get the same results because those of my file tgw1_1.out are different from those given in the Refs folder. I do not understand then that I did not change anything ... Explain me.

shalom · Post by **shalom** » Fri Dec 08, 2017 10:12 pm

Here is the file tgw1_1.out that I got.
Help me I do not understand.

NPike · Post by **NPike** » Sun Dec 10, 2017 7:16 am

Hello Shalom,

Looking at tgw1_1.in and comparing it to your outfile I have noticed one important difference. The infile tgw1_1.in is for fcc Si and your outfile is for fcc Al which may explain all the differences you are observing.

I suggest checking your input file znucl should be set to 14 (Si) and not 13 (Al) and the pseudopotential file will need to be changed as well.

Additionally, in the future, you should make a new post for questions such as this because your post is asking a different question or has a different problem that the one that was originally posted.

-Nick

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problem ,gw1 tutorial... emergency

problem ,gw1 tutorial... emergency

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Re: problem ,gw1 tutorial... emergency

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Re: problem ,gw1 tutorial... emergency

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Re: problem ,gw1 tutorial... emergency

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Re: problem ,gw1 tutorial... emergency