Re: [Pw_forum] folder corresponding to outdir is empty

Thanks a lot sir..It works now. Regards, Kajal Jindal On 09-Mar-2017 12:17 pm, "dario rocca" <roc...@gmail.com> wrote: > Dear Kajal, > try by removing disk_io = 'none' > Best, > Dario Rocca > > On Wed, Mar 8, 2017 at 9:35 PM, Kajal Jindal <kajalm...@gm

[Pw_forum] folder corresponding to outdir is empty

error: Error in routine pw_readfile(1): Error opening xml datafile. I am attaching the scf input and output files along. Kindly suggest the problem. Regards, Kajal Jindal, University of Delhi India bforel.inp Description: chemical/gamess-input bforel.out Description: Binary data

Re: [Pw_forum] gga+u CALCULATION

Thanks a lot sir for the clarification On 17-Jan-2017 2:58 pm, "Giuseppe Mattioli" <giuseppe.matti...@ism.cnr.it> wrote: > > Dear Kajal Jindal > It is only a matter of labels... The first implementation was an LDA+U > one, and the input key was named lda_pl

[Pw_forum] gga+u CALCULATION

Dear all, I want to perform GGA+U calculation on quantum espresso. The input_PW.html file shows that for DFT+U calculations i have to set lda_plus_U=.true. But nothing is given about GGA+U. KIndly help. What are the parameters i need to introduce for GGA+U calculation? Thanking You, Kajal

[Pw_forum] setting the occupancy of given atom in pw.x input

in & system and give the atomic coordinates input in crystal_sg form to account the symmetry. *But, how do I accomodate the occupancy of various atoms in input file of quantum espresso since it is not always 1??* *Also, is it possible to specify U?* Kindly suggest. Thanks and Regards, Dr. K

[Pw_forum] Cannot allocate memory

Hi, I am working on Quantum espresso -5.0 installed on linux ubuntu 12.04. However, on running the program for scf calculation, I am getting the following error on the terminal. "Operating system error: Cannot allocate memory Allocation would exceed memory limit". Please suggest me a possible

[Pw_forum] Error while parsing atomic positions

ing ... I have tried running this file with all the versions of quantum espresso but error is same.. I will be highly thankful if somebody can give some suggestion. Thanks and Regards, Kajal Jindal University of Delhi -- next part -- An HTML attachment was scrubbe

[Pw_forum] cohesive energy calculation of Zn

this parameter? > > 2) do you really need such a small smearing and such a fine k-point grid? > > 3) conv_thr seems a bit high to me. > > hth > > Matteo > > > > On Thu, Nov 11, 2010 at 6:32 AM, kajal jindal wrote: > >> Hi all, >> >> I

[Pw_forum] cohesive energy calculation of Zn

Hi all, I am calculating the cohesive energy of Zn and I am getting a value of -0.734 eV which is almost 50% of the experimental value of -1.35 eV.Can anybody plz suggest me what is going wrong with my calculation...I read the forum regarding it but still unable to resolve my problem.. Following

[Pw_forum] calculation of transition level

Hi, I want to calculate the transition level with Nitrogen doping in ZnO. For that, I have to calculate the total energy of the defect by substituting O by N in the neutral and single negative (1- ) charge states. I don't have much idea on how to proceed with the calculation of energy in

[Pw_forum] Question about plotting DOS

Hi, I am working on 3*3*3 supercell of ZnO...and I am replacing two Zn atoms by 2 Co atoms in it...Using the input file projwfc.x, I have calculated the projected DOS.. Firstly I want to know, what is clearly the difference between PDOS and LDOS.??? Also, Since I have 108 atom supercell, So

[Pw_forum] file not converging

I am working on a 3*3*3 supercell of ZnO...and I am doping Co into it... but when I am doing the scf calculations, the file does not converge. The scf Accuracy keeps on oscillating and finally displays the message "100 iterations completed, file does not converge" I have read forum

[Pw_forum] internal parameter 'u'

t; namelist. cell_dynamics='bfgs' (default) should be ok. > stefano > > kajal jindal wrote: > > Hii, > > > > I discussed this problem before also but was not much clear..So i m > > discussing it again..Actually I want to know that what inputs do I > > nee

[Pw_forum] internal parameter 'u'

Hii, I discussed this problem before also but was not much clear..So i m discussing it again..Actually I want to know that what inputs do I need to specify in my input file to optimize the value of internal parameter 'u', which characterizes the length of the bond parallel to c-axis, in hexagonal

[Pw_forum] internal parameter 'u'

Hii, I want to know that how can I determine the value of internal parameter 'u',which characterizes the length of the bond parallel to c-axis, in hexagonal wurtzite structure .. thanks in advance, sincerely, Miss Kajal (UTA)(University of Delhi) -- next part -- An HTML

[Pw_forum] (no subject)

Hii, I am working on ZnO doped with Nitrogen .I have used 2*2*2 ZnO supercell ..If i replace 1 Zn atom by 1 N atom in that supercell,doped N atom does not make any bonds with the surrounding atoms even after optimizing the lattice constants and atomic positions..It remains at that position as an

[Pw_forum] tot _magnetization value

Hi, Sir, I am not getting any reply from your forum on my gmail account. I am just getting pw_forum digest messages(i.e volume 82, 83 etc msgs)...But I have checked my friend's gmail account and he is getting the reply to the current problems pasted on the forum. Sincerely, Miss kajal (UTA)

[Pw_forum] tot_magnetization value

Hi, I am new to PWScf and i am working on ZnO doped with Nitrogen .I have replaced 1 Oxygen by 1 Nitrogen per unit cell and have used 2*2*2 ZnO supercell i.e 8*(ZnO)-O+N=143 total no. of electrons .It means our system has an odd no. of electrons and i have given ispin=2 but i m confused how to