[Pw_forum] Run QE with space_group and "ATOMIC_POSITIONS crystal_sg"

ce_group=15 symmetry is not always preserved. My question is that Can QE only move the 7 inequivalent atoms and use space_group symmetry to construct the other 17 atoms for next geometric step? This way, the space_group symmetry will be preserved at the end of the simulation. Thank you in advance. Best Re

[Pw_forum] The recalculated pressure is beyond the range specified by press and press_conv_thr

bar, which is BEYOND the specified range of [0.001D0-0.2D0, 0.001D0+0.2D0] = [-0.19900, 0.20100]. Does this mean that the simulation does NOT converge to condition specified in section? Or, do I make any mistake? Thank you in advance. Best Re

[Pw_forum] PW stops while Total energy change is greater than etot_conv_thr.

Dear QE Friends: I run PW with vc-relax. (The input file is attached after this message) It runs OK and produces an out file, t.log $ grep ! t.log !total energy =-591.32561856 Ry !total energy =-591.32682605 Ry !total energy =

Re: [Pw_forum] Input ibrav not compatible with space group number

.02410 H -0.25800 0.08700 -0.23400 0.03300 H -0.24400 0.02000 -0.07700 0.04400 On 10/13/2016 09:35 PM, Paolo Giannozzi wrote: I don't think you need to specify "ibrav" (the code should selecvt the proper one), but you need to specify celldm(2) and celldm(3). Paolo On Thu, Oct 1

[Pw_forum] Input ibrav not compatible with space group number

ssage. Error in routine input (1): Input ibrav not compatible with space group number There is not much information about space_group option in QE manual. Could ould you please point out what is wrong with the input? Thbak you. Tsung-Lung Li -

Re: [Pw_forum] QE output about stress and pressure

Dear Stefano: Thank you for your answers. The crystal I am working on is monoclinic. Is the stress given in QE outout the components on the three adjacent planes of a monoclinic lattice? or on the three perpendicular Cartesian planes of a cube? Tsung-Lung Li On 10/08/2016 09:12 PM, stefano

[Pw_forum] cif2qe conversion failure

ain' mixing_beta = 0.5 mixing_ndim = 8 diagonalization = 'david' / ion_dynamics = 'bfgs' / ATOMIC_SPECIES ATOMIC_POSITIONS crystal K_POINTS automatic 2 1 3 0 0 0 -- Tsung-Lung Li, Ph. D. Professor Departm

[Pw_forum] Mis-printing of QE manual about primitive vectors of FCC and BCC?

/2)(1,1,-1) Why is there this difference? Is it a mis-printing of QE manual? If is is not a mis-printing of QE manual, could you please point me to the right reference? Thank you very much. Sincerely, Tsung-Lung Li ___ Pw_forum mailing list Pw_forum