[QE-users] Restart qe6.4.1 MD-run starting from qe6.3 files.

2019-05-10 Thread Bogdan Yavorskyy
Dear QE Developers, Dear QE Gurus, I tried to re-start an MD run using v.6.4.1 starting from the files created by v.6.3, and I got an error message. The data-file-schema.xml can not be read properly. What is the easies way to fix this problems? Many thanks in advance. Bogdan Yavorskyy

[Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-18 Thread Bogdan Yavorskyy
are going to include this possibility in the future version? Many thanks in advance, Bogdan Yavorskyy.___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-18 Thread Bogdan Yavorskyy
this possibility in the future version? Many thanks in advance, Bogdan Yavorskyy.___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] v.6.1 and v.5.40 results differ

2017-08-29 Thread Bogdan Yavorskyy
Dear developers, dear users,by applying v.5.4.0 and v.6.1 of the parallel PW program to the sameinput file I got different results.The spin-polarized    nspin=2, antiferromagnetic    starting_magnetization(1)=2.0    starting_magnetization(2)=-2.0    tot_magnetization=0, calculations, using