ABINIT Discussion Forums

hi all

i try to dope ZnO with Mn and use mixalch input variables .
i interest position of doped atom ,

for example
i doped ZnO with Mn % 5 , abinit how to creat crysytal structure and what is position of doped atom .
if i used supercell , i know position of doped atoms

thank for help

Thank you

this is my log file . i can not upload it because it is too big for upload , forum don't allow it **********************************************************************************memory : analysis of memory needs ================================================================================ Value...

hi all i am calculating Mn doped ZnO (%1) and abinit was terminated out of memory (probably it was terminated by system for out of memory) , according log file. using of memory report that 200 Mb memory is enough for each dataset and i have 28 Gb memory . ********************************************...

hi
i have same problem too but
although i enter this code export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:$LD_LIBRARY_PATH
same problem still exist.

i am adding config.log file

Dear all

i am calculating Mn doped ZnO and used mixalch ( not supercell) .
i want to see crystal structure of doped and want to know where are Mn atoms .
how can i do that ?

thanks for help

this is my ZnO.in file **************************************************************************** #Starting approximation for the unit cell acell 6.0569963903E+00 6.0569963903E+00 9.6994373165E+00 rprim 0.866025403784439 0.5 0.0 #hexagonal primitive vectors must be -0.866025403784439 0.5 0.0 #spec...

i used Troullier-Martins pseudopotential and my e total is pozitive 156 hartree , is this huge?

Dear nanotech İ am studying on ZnO, i have question. why ecut of ZnO and total energy are huge ? (mine is ecut=60 hartree and etotal~156 hartree ) for example AlAs , it look like ZnO structure (wurtzite ) and its euct is 20 and total energy is less than mine could you give me your input , output and...

my computer configuration

intel xeon 3 ghz E5450 (have 4 core ) , 16 gb memory , system is ubuntu , abinit 6.0.2

being old version of abinit make a trouble ??

i do gw correction for ZnO and i am calculating KSS and SCR file for GW but section of calculation screening :calculation of susceptibility and dielectric matrices or creating SCR file take a long time computer have running for 3 days and it is not finish . i suspect that this problem is originate f...

Dear Gabriel i want to calculate wurtzide ZnO band structure . i calculated ZnO band structure and it is band gap is wrong after i try to calculate true band gap with GW it calculate band gap but k-point that was corrected is 0.125 0.125 0.125 is this GAMA point ? i know gama point for hexagon cryst...

thank you

is there any way to determine k-points in screening calculation for example we want to GW correct on 40 k-points and this points were divided four section 1 A point 2 Gama point 3 M point 4 L point this point is in brillioun zone of ZnO wurtzide and i want to obtain true band structure on this point...

i give a error message when use to kptopt negative value in screening calculation

*****************************************************
m_bz_mesh.F90:399:BUG
Not allowed value for kptopt: -4
Action : contact ABINIT group.
****************************************

i am calculating ZnO bandgap but i cant change k-point , abinit calculate default k-point when optdriver 3 ( calculating screening ) i want to bandgap correction for GAMA point 0.0 0.0 0.0 but there is no such a point in mesh calculating by optdriver 3 when i used to kptopt negative value in optdriv...

thank you for help but now i give a message like this


m_bz_mesh.F90:2192:ERROR
Not able to found umklapp G0 vector such as k1-k2 = kf+G0
point1 = 5 -1.25000000E-01 3.75000000E-01 0.00000000E+00
point2 = 3 -3.75000000E-01 -1.25000000E-01 0.00000000E+00

i woulde like to calculate GW for ZnO but i give error messagge ********************************************* setup_sigma.F90:598:ERROR k-point -0.125 0.000 0.000 not in the set of kbz *********************************************** it is writen in log file but i cant log file because it is too big ...

how can we visualize supercell . are there any information about coordinate of supercell's atom in out file ?

Alain thank you for help

i will use it but i don't understand coordinate of basis atom


Zn 1/3 2/3 0
O 1/3 2/3 3/8
it is ok but why like this .

Zn is in originate and it's coordinate must be 0 0 0 and
Oxygen' coordinate 0 0 3/8 ( because its above Zn )

ahmad

you go this address

http://www.abinit.org/downloads/source- ... s/abinit-1

and download get ABINIT for all platform , it is 58 MB
extract and compile with using ./compile , make , make install respectively

hello
what is unit cell parameters for wurtzite ZnO ?
rprim,xred or xcart , acell