[Wien] Regarding Wien2k_12 installation

2012-08-02 Thread Kondaiah Samudrala
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[Wien] v12: SRC_lapwso: init.f fix

2012-08-02 Thread Peter Blaha
Look into case.vorbup/dn. These numbers are complex numbers in general, but for higher symmetry the imaginary part could be (close to) zero. The bug was, that this imaginary part was not read in properly, thus the orbital potential applied in lapwso was wrong. When the numbers in

[Wien] LDA+U+SOC problem

2012-08-02 Thread Peter Blaha
i) If your case is non-magnetic, you should do the whole calculation with run_lapw and not with runsp(_c)_lapw ii) Even when using runsp_c_lapw, the program lapwdm checks the symmetry of a magnetic SO calculation, and it will stop, if you do not follow the suggestions of initso_lapw

[Wien] Regarding Wien2k_12 installation

2012-08-02 Thread Peter Blaha
You have noticed that in the Makefile the fft-option changed from -DFFTW to -DFFTW2or -DFFTW3 When using -DFFTW2 you can use the same libraries as in version 11, but I guess by default we put -FFTW3 now into the Makefile and this requires the fftw3-libraries. Am 02.08.2012 07:29,

[Wien] Spin texture in reciprocal space

2012-08-02 Thread Paul Fons
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[Wien] LDA+U+SOC problem

2012-08-02 Thread Zhang Haijun
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