[Wien] Error in LAPW2

2014-11-19 Thread Amine Slassi
Hello,I tried to calculate the ground state energy of a metallic system. but the SCF stopped at LAPW2 with a errors message:   Error inLAPW2  'FERMI' - EFERMI OUT OF ENERGY RANGE  'FERMI' - STOP IN EFI  'FERMI' - ENERGY OF LOWER BOUND :  -9.35915   'FERMI' -

[Wien] Alm(spin up) and Alm(spin down) from the lapw2+SOC

2014-11-19 Thread huimei liu
Dear Wien2k designers and users, I want to get the wave function in detail,i.e coeffeients like Alm Blm. When the SOC effects were included in the calculations, I can't diff the up part from the down part. Here is the question: how can I get Alm(spin up) and Alm(spin down) from the

[Wien] Alm(spin up) and Alm(spin down) from the lapw2+SOC

2014-11-19 Thread huimei liu
Dear Wien2k designers and users, I want to get the wave function in detail,i.e coeffeients like Alm Blm. When the SOC effects were included in the calculations, I can't diff the up part from the down part. Here is the question: how can I get Alm(spin up) and Alm(spin down) from the

[Wien] Problem while calculating DOS

2014-11-19 Thread Qasim Mahmood
Dear All I am using wien2k 11 version on ubunto 12.04 32 bit. When I calculate electron density, DOS and band structure then everything goes will except DOC. I found the error addressed below. Input/Output Error 194: Not connected for formatted I/O In Procedure: outp At Line: 205

Re: [Wien] Error in LAPW2

2014-11-19 Thread Gavin Abo
Summary of possible causes and solutions: a) Something went wrong previously (wrong input, diverging scf) -- no reasonable eigenvalues - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html b) NUME is too small. Increase NUME and recompile. Also, check about

Re: [Wien] Alm(spin up) and Alm(spin down) from the lapw2+SOC

2014-11-19 Thread Peter Blaha
Where is the problem ? With so you cannot say eigenvalue i is ONLY spin-up, but it has a well-defined up and dn component. Just normal run of x lapw2 -so -up -alm Am 19.11.2014 13:38, schrieb huimei liu: Dear Wien2k designers and users, I want to get the wave function in detail,i.e

[Wien] Fwd:

2014-11-19 Thread huimei liu
It has well-defined up and dn component, the problem is how can I get the exact value of up and dn component individually after running run of x lapw2 -so -up -alm. Thank you very much! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Fwd:

2014-11-19 Thread Peter Blaha
Then you get the up component. and after x lapw2 -so -dn -alm you get the dn component. On 11/20/2014 08:14 AM, huimei liu wrote: It has well-defined up and dn component, the problem is how can I get the exact value of up and dn component individually after running run of x lapw2 -so -up -alm.