[Pw_forum] scf calculation stops after 'Starting wfc are 476 atomic wfcs' without other informaiton

Dear all I want to calculate nmr for a system with C, H, and O. however, the scf calculation stops after printing out 'Starting wfc are 476 atomic wfcs' and gives no other information. Can anybody helps me to find the reason? thanks in advance here is my input &CONTROL calculation = 'scf' resta

[Pw_forum] Fwd: Raman result wrong, intensity at 0.0 cm-1 is

-1 is not zero. To: PWSCF Forum Message-ID: Content-Type: text/plain; charset="utf-8" Dear Yong: Can you give the eigenvectors of the translation and rotation modes ? On Thu, May 23, 2013 at 2:31 AM, Yong Xue wrote: > Dear All > > I have ca

[Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is

: PWSCF Forum Message-ID: Content-Type: text/plain; charset="utf-8" Dear Yong: Can you give the eigenvectors of the translation and rotation modes ? On Thu, May 23, 2013 at 2:31 AM, Yong Xue wrote: > Dear All > > I have calculated both raman and IR s

[Pw_forum] unable to compile gipaw

hi Sorry to reply something different. I want to ask you where did you get the qe-gipaw for version 5? I only successfully found qe-gipaw-4.1 by the way, it is better for you to also give detail information of the machine you are using and the complier Thanks Xue On Wed, Jun 12, 2013 at 10:55 A

[Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is not zero.

Dear All I have calculated both raman and IR spectrum for SiH4 as given in the handson tutorial as well as my own system for my own system composed by C and O atoms only. Here is the input for nm Normal modes for SiH4 &inputph tr2_ph=1.0d-14, prefix='sih4', amass(1)=28.086, amass(2)=1.008,

[Pw_forum] no band gap appear in the bands eigenvalues in relaxtion though a 3 ev band gaps should be found

Dear all I am doing relaxation for a system of C, O, and H2 which should have a 3eV band gap. however, in my relaxation calculation, from the eigenvalues it shows no band gap. So, I cannot trust the further nmr reulst. after this step. I also paste my input for relax down, can anybody tell me what

[Pw_forum] error with GIPAW calculation, stops reading at Computing the magnetic susceptibility , k-point # 1 of 1 pool # 1

Dear all: I am doing GIPAW After the scf calculation. then GIPAW calculation stops reading at at Computing the magnetic susceptibility , k-point #1 of 1 pool # 1 Here is my input &inputgipaw job = 'nmr' tmp_dir = './scratch/' prefix = 'CO2-H2' q_gip

[Pw_forum] GIPAW calculation: from davcio : error # 10, error while reading from file

Dear all I am doing a gipaw calculation for a system composed of C, H and O. the scf was done, however, I constantly get the %% from davcio : error # 10 error while reading from file

[Pw_forum] scf calculation stops at starting wfc ...

Dear All I am doing a relax calculation for a system composed of Na, Si, and O. However, the calculations stops printing any results though it is still in running. The last line in the output file: starting charge 886.76971, renormalised to 1024.0 Starting wfc are 1232 atomic wfcs

[Pw_forum] dyn file is empty for IR calculation

Dear All I want to calculate IR spectrum for a system composed of C, H and O atom. I have calculated the scf, however, in the second step, for the calculation of phonons, effective charges, and Raman coefficients at wavevector *q*=(0,0,0), I always get empty dyn file though I can obtain the output

[Pw_forum] error of Gipaw calculation for ethonal

Dear All I am a new user for qe. Since my case study will only take a look at into O elment while it contains other element which don't have a gipaw pseudo in QE. Then I tried to start the calculation for ethonal with by using C.pbe-n-kjpaw_psl.0.1.upf, H.pbe-kjpaw.upf and O.pbe-van_gipaw.upf. Howe

[Pw_forum] problem with installing gipaw

Dear All I am installing espresso-4.3.2. I used configure and make all, then the other mudules have all ben successfully installed. however, when I use make gipaw, it tells ... configure: creating ./config.s