[CP2K-user] [CP2K:20316] Re: ADMM and stress tensor

[Arthur France-Lanord]

Hi Frederick, 

Thank you for your quick reply - here are the files. I'm using RUN_TYPE MD, 
but it's basically similar to ENERGY_FORCE - I prefer outputting quantities 
this way. The kinetic contribution to the stress tensor is zero, since 
velocities and temperature are also zero. 

For comparison, here are the stress tensor components for the parent gga 
run used as an initial wavefunction: 

#   Step   Time [fs]            xx [bar]            xy [bar]            xz 
[bar]            yx [bar]            yy [bar]            yz [bar]           
 zx [bar]            zy [bar]            zz [bar]
       0       0.000    19290.8730848902     -591.1275884811     
-502.6298831727     -591.1275884811    19948.5377135713    -2305.6236157682 
    -502.6298831727    -2305.6236157682    21069.0573734849

best, 
Arthur


On Tuesday, June 11, 2024 at 7:12:20 PM UTC+2 Frederick Stein wrote:

Hi Arthur,
can you provide your input and output files?
Best,
Frederick

Arthur France-Lanord schrieb am Dienstag, 11. Juni 2024 um 18:34:58 UTC+2:

Hi, 

Using cp2k 9.1, I'm performing a PBE0 calculation using the ADMM 
approximation (ADMM_PURIFICATION_METHOD MO_DIAG) and OT. I'm seeing some 
weird numbers on the stress tensor components (STRESS_TENSOR ANALYTICAL), 
although when comparing to a PBE calculation, forces seem reasonable. 

In this version, is there an analytical implementation of the stress tensor 
for ADMM? According to https://github.com/cp2k/cp2k/pull/1647 there should 
be, but I'd rather check. 

thanks, 
Arthur


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