Re: [Wien] FERMI ERROR

2017-05-02 Thread Chukwuemeka Okoye
Dear Prof. Blaha, Thanks for your quick response. The job is running ok now. I would however like to know the relationship(if any) between removal of RLO and SO calculation. Specifically, has the removal of RLO any effect on SO calculation? Best regards Chukwuemeka Okoye

Re: [Wien] FERMI ERROR

2017-05-02 Thread Peter Blaha
You have to remove the line: 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote: Dear Wien Users, I am running a spin -orbit calculation in which I removed RLO as shown in case.inso below: WFFIL 4 1 0

[Wien] FERMI ERROR

2017-05-02 Thread Chukwuemeka Okoye
Dear Wien Users, I am running a spin -orbit calculation in which I removed RLO as shown in case.inso below: WFFIL 4 1 0 llmax,ipr,kpot -12. 3.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors)

[Wien] FERMI - Error

2013-06-18 Thread mouhamed mahdi
Dear wien2k users i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8% and i got this error: ERROR status in GdCo2_coa__-8.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1:

Re: [Wien] FERMI - Error

2013-06-18 Thread Peter Blaha
Is this a cubic structure or not ??? with cubic symmetry c/a optimization is not allowed without breaking the symmetry. Otherwise: k-mesh ? Fermi method ? starting density (restart form dstart) ? Am 18.06.2013 16:09, schrieb mouhamed mahdi: Dearwien2k users i m performing a E vs C/a

[Wien] Fermi - Error in Band structure calculation

2009-09-25 Thread Fhokrul Islam
Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity. It works fine when the calculation is performed without spin-orbit interaction but for spin-orbit it gives me the following error:

[Wien] Fermi - Error in Band structure calculation

2009-09-25 Thread Peter Blaha
You missed a step, see below: Fhokrul Islam schrieb: Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity. It works fine when the calculation is performed without spin-orbit

[Wien] Fermi - Error in Band structure calculation

2009-09-25 Thread Fhokrul Islam
for WIEN2k users Subject: Re: [Wien] Fermi - Error in Band structure calculation You missed a step, see below: Fhokrul Islam schrieb: Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity