ABINIT Discussion Forums

Dear gabriel.antonius, I am trying to make convergence through tutorial tgw1_3 and also for my compound and i got this error: wfk_read_ene.F90:123:ERROR hdr_io returned fform/=0 so, is there any solution for this problem? i am using Abinit version 7.0.5, if you can make the convergence study for the...

wfk_read_ene.F90:123:ERROR hdr_io returned fform/=0 Postby sunnyone » Fri Oct 04, 2013 11:12 am Dear all, i am running the tutorial one of GW (1-3), but it stopped and shows this error: wfk_read_ene.F90:123:ERROR hdr_io returned fform/=0 so is there any solution? am using Abinit 7.0 Kind regards sun...

Dear all,
i am running the tutorial one of GW (1-3), but it stopped and shows this error:


wfk_read_ene.F90:123:ERROR
hdr_io returned fform/=0

so is there any solution? am using Abinit 7.0

Kind regards

Dear all,
i am running the tutorial one of GW (1-3), but it stopped and shows this error:


wfk_read_ene.F90:123:ERROR
hdr_io returned fform/=0

so is there any solution? am using Abinit 7.0

Kind regards

Dear All!
I just want to ask about the GW correction, i have calculated the band gap of a compound
LDA 0.781
GW 1.444
while the experimental is about 2.5 ev, is there any way to get a better correction ???. or what are the parameters that affecting the result??


kind regards

Dear All, I am trying to optimize the unit cell of the attached compound but after some steps it stop and say : chkdilatmx.F90:115:ERROR The new primitive vectors rprimd (an evolving quantity) are too large with respect to the old rprimd and the accompanying dilatmx : this large change of unit cell ...

Dear jzwanzig,

Thank you very much for your help and am so sorry about the title i didn't know that bcoz am new here, actually i don't know how i can do that, can you please write for me an example or if you can just check my input and tell me where i do that.


Kind regards

Dear Forume,

I am trying to calculate the elastic constant for a semiconductor compound, but i got this error
( The eigenvector number1 has zero norm. )
Plz one can show me why i got this and here is my input file:

Dear Forume,

I am trying to calculate the elastic constant for a semiconductor compound, but i got this error
( The eigenvector number1 has zero norm. )
Plz one can show me why i got this and here is my input file:

Dear ilukacevic,

Thank you for your answer, but how i can relax the structure?

Kind regards

Dear Forum,

i want to calculate elastic constant for a semiconductor compound what is the good way for this reason. I tried through elastic tutorial (Tutorespon) for calculating elastic constant of Aluminium metal, but i didn't get a good result, so any one have another way ?




Kind Regards

Hi forume, i am trying to caculate elastic constant for a compound i got this warnings: hdr_check: WARNING - band,k 5, input occ= 2.0000000E+00 disk occ= 1.9999972E+00 hdr_check: WARNING - band,k 6, input occ= 2.0000000E+00 disk occ= 1.9999208E+00 hdr_check: WARNING - band,k 7, input occ= 2.0000000E...

Dear Prof. Thank you very much for your help, i just want to tell you that i calculated B for a binary compound and the result was very good on LDA, but i tried for GGA i got a big error between my result and experimental or other theoretical values, also for another compounds i got very bad result ...

Dear Prof. Thank you very much and i am agree with you, but another question plz when i calculated Bulk modulus the ucvol in all data set was the same but unitary cell volume are different and i calculates Volume through optcell (i.e i multiplied each optcell three times by it self to get volume) is...

Dear Prof. Thank you very much i calculated Bulk modulus and the result was very good but when am trying to find pressure derivative of bulk modulus B' i got a bad results so can you tell me is there a good method for calculating B' , first i calculated the bulk modulus for every volume and then i f...

Dear jzwanzig,

I just calculated and i optimized the volume at different pressures and i have to fit the data but plz can you tell me how i can put the initial guess Bo, and when i fit how i can calculate B = -V*dP/dV .. dP/dV? and V is which volume here.



best regards

Dear ilukacevic, Thank you for your helping, now i know how to fit but my problem is the initial guess, i know Bp we can put it 4 and Eo is the minimum energy and Vo is the volume at minimum energy but hw we can find Bo that equal Bo=-V * dp/dv so V: which volume? and how we calculate dp/dv? best re...

Dear ilukacevic, Thank you very much for your cooperation, actually i want to calculate Bulk modulus (B) and its pressure derivative (B') i know they can be calculate by fitting Birch Murnghan but really i don't know how i can do this fitting and what should i calculate to do fitting, so if you can ...

Dear all, I want to caclulate the bulk module for a cubic zinc Blende crystal structure of the binary compound CdS by method of increasing the "acell", i tried firstly through the toturespon (elastic toturial 6) and i got alot of warnings, actually i don't know how to calcuate it so please...

Dear jzwanzig, I want to caclulate the bulk module for a cubic zinc Blende crystal structure of the binary compound CdS by method of increasing the "acell", i tried firstly through the toturespon (elastic toturial 6) and i got alot of warnings, actually i don't know how to calcuate it so p...

Dear lzl8181, I want to caclulate the bulk module for a cubic zinc Blende crystal structure of the binary compound CdS by methods you entioned , i prefer the second one i.e by increasing the "acell", i tried firstly through the toturespon (elastic toturial 6) and i got alot of warnings, ac...

how to read charge density out put file tbase1_xo_DEN i mean the header file?

dear all..


i need an input for calculating lattice constant of the compound SiGe in zinc blende B3 structure of Ecut 30 Hartree and 12 12 12 grid points .


best regards

It is Zinc Blende B3 structure, but the if you know where i can find the properties of this compound in detail?or is there any good website for crystal structures? i found a lot of but they are not interest.



best regards

Dear all
where i can find tests on Abinit that calculate elastic properties and thermodynamic properties of a compound ???

Kind regards