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SCF problem! Date: 2013/09/24 19:28 Name: Javan   <javan.masood@gmail.com> Dear openmx users, I have successfully compiled openmx with openmp scheme. when i run an example as: mpirun -np 2 openmx Methan.dat > met.std & I see the below problem: ******************************************************* SCF calculation at MD = 1 ******************************************************* <MD= 1> Calculation of the overlap matrix <MD= 1> Calculation of the nonlocal matrix <MD= 1> Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* <Cluster> Solving the eigenvalue problem... Assertion failed in file ch3u_buffer.c at line 77: FALSE memcpy argument memory ranges overlap, dst_=0x9e365008 src_=0x9e365008 len_=921600 internal ABORT - process 1 Assertion failed in file ch3u_buffer.c at line 77: FALSE memcpy argument memory ranges overlap, dst_=0x9d70d008 src_=0x9d70d008 len_=921600 internal ABORT - process 0 how can i solve this error? Thanks in advance

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Re: SCF problem! ( No.1 ) Date: 2013/09/25 04:45 Name: JAVAN  <javan.masood@gmail.com> The problem appear when the eigenvalue solver set to "cluster". For "DC" or other solver methods the SCF loop is normal!

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