Dear all,<br><br>Would you please answer my following questions?<br><br>(1) ZnO polar surface simulation using dipole correction: <br>Recently I performed test calculation on ZnO polar surface, when using dipole correction, the convergence is very difficult to achieve, even in a single scf cycle. Could anyone tell me where is wrong in my attached input file?<br>
<br>(2) Xcrysden installation problem on 64 bit machine.<br>Xcrysden-pre1.5 source code can be compiled on Ubuntu 8.04 x86_64, but when I run xcrysden, it always crashs. <br>by using xcrysden -d, I got the follwing error messages:<br>
<br>This GDB was configured as "x86_64-linux-gnu"...<br>[Thread debugging using libthread_db enabled]<br>[New Thread 0x7f1ab074b6f0 (LWP 9336)]<br>[New Thread 0x40ac4950 (LWP 9339)]<br>Running on platform: unix<br>
Taking settings for 1280x1024 screen-resolution !!!<br>-------------------<br>Small Font Size set to: 10<br>Normal Font Size set to: 12<br>Executing: ~/linux/XCrySDen-pre1.5bs-all/bin/ftnunit<br><br>Program received signal SIGSEGV, Segmentation fault.<br>
[Switching to Thread 0x7f1ab074b6f0 (LWP 9336)]<br>0x0000000000746e69 in ?? ()<br><br>Where is the problem, also when compiling the code, there are warning messages on 'imcompatible pointer type'. Is there a 64 bit binary files on version 1.5? <br>
<br>Thank you in advance<br><br>Sei Ou<br>Simulatio Co.<br>Yokohama Japan<br><br>