[Wien] Error in lapw0

2015-05-19 Thread muhammed thaha hashim
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

Re: [Wien] Error in lapw0

2015-05-19 Thread Gavin Abo
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

[Wien] Error in Lapw0

2013-07-01 Thread Tuo Cai
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

[Wien] Error in LAPW0

2013-06-30 Thread Tuo Cai
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

Re: [Wien] Error in LAPW0

2013-06-30 Thread Gavin Abo
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

[Wien] Error in LAPW0

2012-12-01 Thread AJAY SINGH VERMA
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 -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Error in LAPW0

2012-12-01 Thread Gavin Abo
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

[Wien] Error in LAPW0 (For volume change of +6%)

2012-04-17 Thread Mojtaba Zareii
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

[Wien] Error in LAPW0 (For volume change of +6%)

2012-04-17 Thread Peter Blaha
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