I am running wien2k version 03 on a machine with intel Pentium 4 processor, redhat linux 7 operating system, fortran compiler (intel) ifort version 9.1.036 and math library mkl 9.1.021. I am working on standard test case TiC. After successful compilation I did the initialization procedure.The master input files e.g TiC.struct & TiC.inst files were generated. Problem started when I run the SCF cycle. The case TiC is ano magnetic no spin one. During the run_lapw the following messages appeared:
cd/home/aruna/TiC;run_lapw-ec0.0001
LAPWO END
/home/aruna/wien2k/lapw1:error while loading shared libraries:libmkl_lapack.so: cannot open shared object file:no such file or directory
I used compiler options as follows
o:-FR -w mp1 prec_div -pad -ipo -i -static
l:-L/opt/intel/fc/9.1.021/lib -i-static
P:'-DParallel'R:-L/opt/intel/mkl/9.1.021/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread
Would anyone please help to resolve this problem ?

Did you check that the mkl libraries are realy in opt/intel/mkl/9.1.021/lib/32
Most probably you need to use ldconfig to tell youre system where the shared libraries are

麻烦大家帮我看看我试验的k点数和总能量的关系吧，我感觉不怎么对劲
500k（42）-53187.869514
800k（56）-53187.869545
1000k（56）-53187.869236
1500k（108）-53187.882254
2000k（135）-53187.865566
2500k（165）-53187.869175
括号中是ibz中的k点数，外边的是bz中的k点数
按照我的理解感觉大到一定程度就应该没什么区别了，可是为什么会出现波动的情况呢？
我的k点设置不是在较低精度基础上算的，是另算的，我看收敛也很快，这样会有什么问题吗？是不是检验精度高低，一定要在低精度基础上提升精度，那么提高到什么程度是可以信赖的呢？是不是也会出现我这样波动的情况呢？

Originally posted by wax54 at 2009-1-8 09:48:
求助
如何解决GGA+U叠代过程中总能量波动过大的问题？UG中提到过要加SO，可是我想看看加不加SO对体系电子结构有何影响。