Activity for Kari Ruotsalainen
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Kari Ruotsalainen posted a comment on discussion Elk Users
Hi Kay and thanks for your advice. I cannot get the calculation to run even with one frequency on my desktop with 16 GB of memory. And our cluster is down due to a cyberattack until who knows when. I am desperately looking for a cluster or a person with a bit of spare computational resources. Best, Kari
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Hi Jerry, The difference in the notations comes from the choice of using real or complex spherical harmonics to represent the orbital. You can see this for yourself by comparing the l=2 complex and real cases from the table link you posted. Here you are using the complex spherical harmonics and the table tells you directly which linear combinations you should take. Best, Kari
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Dear all, The input is at the end. I'm trying to do a spin susceptibility calculation on our cluster. It attempts to reserve an astronomical amout of memory and gives the error: In file 'tddftsplr.f90', around line 76: Error allocating 1172829312000 bytes: Cannot allocate memory Error termination. Backtrace: #0 0x62dfdb in ??? #1 0x40f12b in ??? #2 0x40459c in ??? #3 0x2abe6aca1be4 in ??? #4 0x4045ec in ??? at ../sysdeps/x86_64/start.S:122 #5 0xffffffffffffffff in ???** 1200 gigabytes seems like...
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Hi, The option for calculating band resolved Compton profiles seems to be gone from...
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Hi Markus, I had not tried playing with the mixers yet. The GGA calculation does...
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More precisesly: The problem lies in convergence in the potential. It's 2 orders...
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Dears, I'm calculating GGA and GGA+U ground states for VO2. The final aim is to calculate...
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Dears, I'm calculating GGA and GGA+U ground states for VO2. The final aim is to calculate...
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