vossjo / libbeef Goto Github PK

Hello, I just started using BEEF-vdw functional in Quantum espresso.
But I'm a bit confused when interpreting the output of BEEF-vdw result.

`! total energy = -1647.49506764 Ry
estimated scf accuracy < 0.00000029 Ry
smearing contrib. (-TS) = -0.14223212 Ry
internal energy E=F+TS = -1647.35283552 Ry

 The total energy is F=E-TS. E is the sum of the following terms:
 one-electron contribution =  -24487.16232287 Ry
 hartree contribution      =   12436.92699083 Ry
 xc contribution           =    -320.35071527 Ry
 ewald contribution        =   10723.23320899 Ry
 electric field correction =       0.00000279 Ry`

I wanted to see how Bayesian Error Estimation is distributed according to following output ::

BEEFens 2000 ensemble energies
             -0.234925644247402E+02
             -0.622047017039314E+00
             -0.497032197700053E+01
              0.141418418499206E+02
             -0.708132985011825E+01```

The error distribution can be plotted as following. 
But I think the error distribution is too wide if I assume the printed output is in "Ry" unit. 
I might have made some mistake during my calculation or I might be interpreting this in a wrong way. 
could you enlighten me how should I read the output?
Also Is there any easy way to read ensemble energy with ASE function? 
Many thanks in advance. 

![BEEF_error](https://user-images.githubusercontent.com/47560396/224289266-2735356a-726e-4734-aa40-ca64d0fede03.png)

Hello
When I add beef to the compilation of vasp 6.3.2, it come out the issue: ld: cannot find -ldmy, could you help me and tell the reason? thank you.

Hi, if we already installed the package. What tag I should use to specify BEEF-vdW in mty INCAR. Thanks!

when i make BEEF-vdw to the VASP, I add "-Lproperpath(my path) -lbeef "to the library linker flags,then some error happened, that show can't find -lbeef. After that i change the statement "-Lproperpath(my path) -lbeef " to "properpath(my path)",then it can be make to the VASP.Is it normal ?

make beef then appear as follows
“
checking dependency style of icc... gcc3
./configure: line 3436: AX_COMPILER_VENDOR: command not found
./configure: line 3437: AX_CC_MAXOPT: command not found
./configure: line 3438: syntax error near unexpected token -std=c99,' ./configure: line 3438: AX_CHECK_COMPILE_FLAG(-std=c99, CFLAGS="$CFLAGS -std=c99")'
make: *** [config.status] Error
"
How to deal with it ?

Does the BEEF-vdw support the GPU-accelerated code?
I tried to use nvcc in cuda-11.0 to compile the code, but failed due to
"error: ‘for’ loop initial declarations are only allowed in C99 mode" ?
Even if I used :
./configure CC=/usr/local/cuda-11.0/bin/nvcc --prefix=$PWD/install CFLAGS='-std=c++11' ,
I still failed.
Could you tell me how to compile the BEEF-vdw with nvcc and make the vasp-gpu can use it ?
Note： I used icc to compile the BEEF-vdw, then added it to the vasp-gpu and vasp-gpu is compiled successfully. But
I run the vasp job with vasp-gpu containing BEEF-vdw, there is a warning: "WARNING: LUSE_VDW=.TRUE. may result in suboptimal
performance with CUDA VASP".