[Pw_forum] Spin orbit coupling

I am new in quantum espresso.pls help me how to calculate scf with spin orbit coupling ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Problem to visualize multilayer of graphene in xcrysden

Dear all I am confuse a little bit about my structure .I built a multilayer of graphene .When I use ibrav=0 and define the lattice parameter I cannot visualize my structure with xcrysden , but when I add celldm(1)=1.5 , I can visualize the structure with xcrysden .I am asking if someone know

[Pw_forum] PWscf compilation error

Hi all, I am trying to install QE 5.4.0 on centos, configure is successful but I am getting the following error in make. Could you please help me resolve the error. ​ test -d bin || mkdir bin ( cd FFTXlib ; make TLDEPS= all || exit 1 ) make[1]: Entering directory `/home/sai/espresso-5.4.0/FFTXlib'

Re: [Pw_forum] Point group changes when I modify ecutrho

Dear Paolo Thanks for reply. Bests 2016-06-10 15:55 GMT+03:00 Paolo Giannozzi : > See 5.0.0.19 and 5.0.0.20 in the user guide of PWscfs: > > http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html#SECTION000600190 > in particular

Re: [Pw_forum] Regarding ph.x

HI Bahadir, Thanks for your suggestion. But it did not really work. Regards, Manu University of Waterloo On Wed, Jun 8, 2016 at 4:52 PM, Bahadır SALMANKURT wrote: > Dear Manu, > > Increasing ecut may be useful. Also conv_thr is high, reduce it to 1D-10 > which is good

Re: [Pw_forum] Point group changes when I modify ecutrho

See 5.0.0.19 and 5.0.0.20 in the user guide of PWscfs: http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html#SECTION000600190 in particular this: * they contain a fractional translation that is incompatible with the FFT grid (see next paragraph). Note that

[Pw_forum] Point group changes when I modify ecutrho

Dear All, I have been calculating structure parameter of ZrBeSi type crystal, whose point group is D6_h. When I take ecutrho as 500 Ry, everything is ok. But When I decrease ecutrho from 500 to 480 , its point group become D3_d even if crystal_sg is used. Why does such a thing happen? Thanks in

Re: [Pw_forum] charge is wrong: smearing is needed

Dear GiuseppeI see. Thank you for your kind reply. Fei Mao At 2016-06-10 18:02:59, "Giuseppe Mattioli" wrote: > >Dear Evan (sign always with full name, please) > >You are not simulating an insulator LiF, you are simulating a LiF with an >interstitial H

Re: [Pw_forum] need technical reason -why nscf is not running in gamma point?

is it giving any error in output? What do you mean with “is not running”? Giovanni > On 10 Jun 2016, at 12:31, Raj kamal wrote: > > dear experts > please give me any technical reason for this problem .i was trying to > calculate dos for C60 fullerene but nscf is not

[Pw_forum] need technical reason -why nscf is not running in gamma point?

dear experts please give me any technical reason for this problem .i was trying to calculate dos for C60 fullerene but nscf is not running in gamma point and its running in 1 1 1 k point. -- *Best regards,* *Rajkamal.A.* *Research Scholar,(SRM UNIV).*

Re: [Pw_forum] charge is wrong: smearing is needed

Dear Evan (sign always with full name, please) You are not simulating an insulator LiF, you are simulating a LiF with an interstitial H that add one electron to the system, so that you have an even number of electrons. But you required a closed shell calculation. The code is not able to fit

[Pw_forum] charge is wrong: smearing is needed

Dear all, I am performing geometry optimization calculations on insulator LiF. For insulators with a gap, I read from the variable document and set ‘occupations = fixed’ in the input file (attached). However, at the end of one BFGS optimization step (contains 15 scf iterations), the error is

[Pw_forum] DOS not creating but PDOS for C60 fullerene

dear experts please look into this matter. i tried to calculate dos for C60 fullerene. i couldnt get dos plot for the dos file it shows zero values.but pdos files are created and it shows the proper values.please anyone suggest me why the dos not creating for C60 fullerene but why pdos?.. i