[Pw_forum] A problem with HOMO and LUMO for CdS

Dear Sir, I have made a scf calculation for wurtzite CdS. After convergence, I found that the HOMO lies above the LUMO (highest occupied, lowest unoccupied level (ev): 9.92018.8829). Could you suggest the source of such strange result? -- Thanks and regards, Olga Sedelnikova Nikolaev

[QE-users] Infinity values in epsi and epsr files

. ibrav=0 option was used because I need to enlarge unit cells in x and y directions independently of each other for further calculations. I am attaching the input file with the mail. I really appreciate any help you can provide. Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS

[QE-users] Infinity values in epsi and epsr files

sly I used C.pz-vbc.UPF with the same scf, nscf and eps files, this error has never appeared. Thank you in advance, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing

[Pw_forum] vdw

Dear all, I cannot find any documentation about vdw code. Please describe basic approaches used for polarizability calculations. Examples 33 and 34 illustrates how to use ph.x and vdw.x to calculate polarizability of methane molecules. But results do not agree esecially for static value. Which met

[Pw_forum] DOS at Ef

Dear Users, I need to calculate the value of DOS at Ef. But I could not find it in the out files of pw.x (neither for scf - nor for nscf - calculations) or in the out files of PP codes (dos.x and projwfc.x.). How can I find this value? Best regards, Olga Sedelnikova -- next part

[Pw_forum] DOS units

Dear All, What units are used by pwscf for DOS and PDOS? Thank you, O.Sedelnikova -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100227/4c155847/attachment-0001.htm

[Pw_forum] problem with vc-relax

0.0.5000 K_POINTS {automatic} 6 6 6 0 0 0 Inthis cause: from electrons : error # 1 charge is wrong Maybe somebody has already dealed with this problem and can advice the correct options for graphene. Any suggestion will be appreciated. -- Best wishes, O

[Pw_forum] problem with vc-relax

and 1.2 Angstroms correspondingly. For graphene calculations the unit cell was compressed along the z-axis and C-C bond length decreased. However the "relax" calculation is fine. Can anybody recommend the right options for "vc-relax" calculation of graphite? Thank you, Olga Sed

[Pw_forum] problem with vc-relax

Dear All, I have improved the cutoff energy (30 Ry) and used C.pbe-rrkjus.UPF. All calculations of graphite and graphene were successful for damp and bfgs dynamics. Thank you very much for your kind help! -- Best wishes, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS

[Pw_forum] intraband transitions in eps.x code

you Olga Sedelnikova -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100423/1de1a45e/attachment.htm

[Pw_forum] PDOS

Dear PWscf Users, I 've used projwfc.x post processing code to find the partial DOS. The second collunm of pdos_tot (dos(E)) agrees with the DOS obtained by dos.x PP , the third collumn (pdos(E)) is the sum of all ldos (from files like f.pdos_atm_4(C)_wfc_2(p)). I was confused to find discreapenc

[Pw_forum] epsilon.x

Dear PWscf Users, I have a question about epsilon.x PP. How should I chose the values for the broading parameters (intersmear and intrasmear)? From experiment? Thank you, O.Sedelnikova -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/piper

[Pw_forum] PP for Au

Dear All, I'm interesting in calculation of the Au monolayer (111)/graphene slab. What PP for Au do you recommend for my purpose? -- Thanks, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] 2. PP for Au (psav...@crlindia.com)

Dear Dr. Savita Pundlik, Thank you very much for your response! -- Best wishes, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry of SB RAS -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100616

[Pw_forum] epsilon calculation

Dear PWScf Users, I try to do the dielectric tensor calculations. At first I did the scf-calculation after that I used the code epsilon.x. This code didn't find files created by the scf calculation (*.save in outdir). Why such a problem occurs? My input files is as following: : scf &CONTROL

[QE-users] "Nan" in the output of epsilon.x code

l save directory or plus wfc? or data-file.xml and charge-density.dat files will be enough? Hope to your kind help, Olga Sedelnikova pg-1.nscf.in Description: Binary data epsi.dat Description: Binary data eps Description: Binary data ___ users m

[Pw_forum] relax

Dear All, I am trying to optimize NH3 molecul. The error was: from readpp : error # 2 inconsistene DFT read My input file was: &control calculation='relax', restart_mode='from_scratch', prefix='nh3', disk_io='low', wf_collect=.TRUE., pseudo_dir='', outdir='' / &system ibrav = 0, celldm(1)= 1.0 na

[Pw_forum] relax

0.555 -1.882 H-1.939 -0.397 -0.623 H-1.3490.938 -1.372 K_POINTS {automatic} 1 1 1 0 0 0 I did not see this error before. I great appreciate all your instructions. Best regards, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry SB RAS Novosibirsk, Russia

[Pw_forum] relax

Dear Gabriele, Thank you for helping over my problem! Best regards, Olga Sedelnikova Nikolaev Institute of Inorganic Chemistry SB RAS Novosibirsk, Russia > Probably you are trying to use at the same time PPs that have been built > for different XC functionals. > > This is a FA

[Pw_forum] polarizability calculation

igenvalues not converged WARNING: 1 eigenvalues not converged WARNING: 1 eigenvalues not converged WARNING: 1 eigenvalues not converged iter #81 charge diff. 1.99492123 thresh_veff 0.0096 **unstability happens** Thanks in advanc

[Pw_forum] Error while ESM calculation

m pb1 (vacuum-slab-vacuum. file H2O.bc1.in). I was suprised but execution was aborted. Maybe someone faced the same difficulty in ESM calculating? The *.in and *.out files are attached. -- Best wishes, Olga Sedelnikova -- next part -- An HTML attachment was scrubbed..