Dear Users/Developers I noticed that siesta-master (the latest version) has a problem reading some pseudopotentials whereas siesta-v 4.1.5 has no such issue.
For example: version 4.1.5 can read Ga psf with 3d10 4s2 4p1 or 4s2 4p1 4f0 as the reference state. However, the latest siesta-master fails to read the 3d10 4s2 4p1 psf but reads 4s2 4p1 4f0 successfully. The error message in siesta-master is: Total charge in occupied basis states different from valence charge. Is there any particular reason why one version of SIESTA reads both psfs and the other can't? Thanks! PS: I was forced to resort to siesta-master because I get the following error is siesta v 4.1.5 (the error occurs for a few systems; setting the optimization flag to -O0 and recompiling doesn't alleviate the problem is v 4.1.5): Image PC Routine Line Source libpthread-2.31.s 000014C32F8A88C0 Unknown Unknown Unknown siesta 0000000000BD6729 gpfa2f 329 fft1d.F siesta 0000000000BD5F63 gpfa 194 fft1d.F siesta 00000000004560F6 fft 193 fft.F siesta 0000000000570A11 poison 103 poison.F siesta 00000000004623C1 dhscf_init 406 dhscf.F siesta 000000000075E338 setup_h0 141 setup_H0.F siesta 00000000006077FF siesta_forces 219 siesta_forces.F siesta 0000000000BAF618 siesta 74 siesta.F siesta 000000000041C9BD Unknown Unknown Unknown libc-2.31.so 000014C32A3712BD __libc_start_main Unknown Unknown siesta 000000000041C8EA Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
