[Pw_forum] Qe-6.1 giving different energy values on different PCs

Dear Users I ran same input script (vc-relax) on different PCs on different number of processors (24 and 70). But energy values I am getting are different. On 24 cpus its higher than with 70 cpus. On 70 cpus number of cycles a simulation runs are higher than that of 24 cpus. At the end of output

Re: [Pw_forum] valence configuration of Co psp

The valence configuration was not specified in the original file, so it is absent (or just guessed) in the converted UPF file. You should look for the original generation files, or generation info, of FHI pseudopotentials, if available. Paolo On Sat, Jul 29, 2017 at 1:33 PM, 毛飞

Re: [Pw_forum] "Centering" Requirement of ESM

It doesn't require symmetry: it requires NO symmetry. Which is actually the opposite of what you seem to think. Kind regards -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 29 Jul 2017 2:14 p.m., "Robert Molt" wrote: > I appreciate

Re: [Pw_forum] "Centering" Requirement of ESM

Dear Robert, Let me start from the definition of the lattice vector.As defined in the manual: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629871958288 The crystal lattice vector is defined by the following expression: v1(1) v1(2) v1(3) ... 1st lattice vector

Re: [Pw_forum] "Centering" Requirement of ESM

I appreciate the help. If ESM does not require this symmetry, can you explain what is meant by the manual's statement of: : "Requires cell with a_3 lattice vector along z, normal to the xy plane, with the slab centered around z=0. Also requires symmetry checking to be disabled along z,

Re: [Pw_forum] valence configuration of Co psp

Dear Jia Chen, Thank you for your kind reply, but in my calculations, the valence configuration of Co psp is important. Best. Evan USC, China 在2017-07-29，Jia Chen 写道: -原始邮件- 发件人: Jia Chen 发送时间: 2017年7月29日 星期六 收件人: PWSCF Forum

Re: [Pw_forum] Strange Values of Tc

Dear Lorenzo, I appreciate your very useful comment. Effort is being made to ensure non negative frequencies. Thanks a lot, Isaiah On Sat, Jul 29, 2017 at 10:50 AM, Lorenzo Paulatto < lorenzo.paula...@impmc.upmc.fr> wrote: > I'm not an expert of this specific calculation, but I suspect that the

Re: [Pw_forum] Strange Values of Tc

I'm not an expert of this specific calculation, but I suspect that the equation breaks down if even a tiny negative frequency is present. This because energy conservation between phonons and electrons would not be enforceable in a meaningful way. Sometimes, if the system has internal degrees of