Dear All,
I am running Wien2k 32bits on Linux (Arch) operating system.
I am a grad student. My goal is to evaluate the performance of Wein2k on
distributed systems.
Currently, I am running Wien2k on my laptop. My goal is to find the time
taken at various stages (lapw0, lapw1, lapw2,sumpara) in
Did you create the file wien2k.32bits.in0? The file is usually created
by executing init_lapw.
On 5/19/2015 5:51 AM, muhammed thaha hashim wrote:
Dear All,
I am running Wien2k 32bits on Linux (Arch) operating system.
I am a grad student. My goal is to evaluate the performance of Wein2k
on
Dear wien2k users,
I have calculated a structure of 66 atoms, however, when it run in lapw0, error
was coming.
Error in LAPW0
'SETFF1' - ifft too small in xcpot3
'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
'SETFF1' - KKK= 0 0 1
Dear wien2k users,
I have calculated a structure of 66 atoms, however, when it run in lapw0, error
was coming.
Error in LAPW0
'SETFF1' - ifft too small in xcpot3
'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
'SETFF1' - KKK= 0 0 1
As the error shows, the IFFTz value of 2 is less than 2*(KKKz+1) = 4,
where KKKz is 1. In case.in0, you could increase the IFFTz or IFFTfactor
or the recommend way is to set all three values of IFFTx,y,z to 0 to let
Wien2k try to redetermine the values for IFFTx,y,z.
On 6/30/2013 6:49 AM, Tuo
Dear users,
can everybody will tell me the reason and how to remove the below error
Error in LAPW0
'LAPW0' - IORD .EQ. 0
thanking you
ajay
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It means that there is a problem with the case.struct file. It could
not read the NUMBER OF SYMMETRY OPERATIONS.
On 12/1/2012 12:45 AM, AJAY SINGH VERMA wrote:
Dear users,
can everybody will tell me the reason and how to remove the below error
Error in LAPW0
'LAPW0' - IORD .EQ. 0
Hi dear wien2k users
I want to simulate the LaNi5H7 compound. To do this, I first found the
optimum RKmax equal to 4.5. Then, For finding the equilibrium volume,
I used Optimize Prog. (Gmax=18, MT radii of 2.35, 1.79 and 0.9 a.u.
for La, Ni, H atoms respectively.). The variation of volume was set
Why would you change RKmax when a problem occurs in lapw0 ??
Increase the FFT-grid in case.in0 (either the 3 numbers explicitly or the
multiplicative factor).
Most likely you should also rerun the previous volumes (starting from the
converged
results) with the modified case.in0 file.
Am
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