Re: [Wien] Error in HF calculation

2024-02-08 Thread shamik chakrabarti
OK, Dr. Tran, thank you On Thu, 8 Feb 2024, 15:27 , wrote: > The file vectorhfdn_old is probably corrupted. Delete it and restart the > calculation. > > On 08.02.2024 05:19, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > I have started to run -hf for a 16 atom cell. The

Re: [Wien] Error in HF calculation

2024-02-08 Thread fabien . tran
The file vectorhfdn_old is probably corrupted. Delete it and restart the calculation. On 08.02.2024 05:19, shamik chakrabarti wrote: Dear Wien2k users, I have started to run -hf for a 16 atom cell. The simulation was running smoothly while at some time, power failure occurred &

[Wien] Error in HF calculation

2024-02-07 Thread shamik chakrabarti
Dear Wien2k users, I have started to run -hf for a 16 atom cell. The simulation was running smoothly while at some time, power failure occurred & the server got stopped. After the recovery, while I started to run -hf again, the following error occurs (as shown in STDOUT) STOP LAPW

[Wien] error in HF calculation on monoclinic lattice with reduced Brillouin zone

2016-07-13 Thread pascal delange
Dear wien2k users and programmers, I am trying to run hartree-fock calculations in a monoclinic cell. I am using the following system : -wien2k v14.2 -compiled with intel ifort and intel mkl -on a cluster with intel xeon processors -running on a single core In fact, I want to do screened exchan