[SIESTA-L] Partial core correction; also Simplex

2007-03-16 Thread Vasilii Artyukhov
Dear everyone, My first question is: where can I get the celebrated Simplex script for basis set optimization? And the second is about the partial core correction in the pseodupotentials. The other day I used the web interface to Atom by the Octopus team. They offer two options for the pcc,

[SIESTA-L] problem parallel installation in AIX machine

2007-03-16 Thread bipul rakshit
hello, i am installating siesta in AIX machine of ENEA (in italy). when i use -q64 option in the flag, then the following error comes.. ar: 0707-126 mpi.o is not valid with the current object file mode. Use the -X option to specify the desired object mode. ar: 0707-126