[Wien] Error in initialising GGA+U

Dear Users, I have tried to run the GGA+U on FeVTiAl, After running a normal GGA cycle i initialised for GG+ U, But it showed an error message as Can't read file FeVTiAl_u.indmc. Only *FeVTiAl.inorb* file is created and then .indm is missing Please help me to sort out this With Kind Regards Sh

Re: [Wien] Error in initialising GGA+U

om the w2web interface, the > interface open a template file to allow you to create properly the > case.indm file. > > How did you proceed? Look at the userguide and the manual of Pawel Novak > in the website. You will find more information. > > Cheers > > Xavier > >

[Wien] Error in dstart

Dear Wien2k Users, Please help me to sort out the propblem. While initilizing Mo2C structure in 194 spacegroup, i got the following error At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp') Fortran runtime error: End of file 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w When i checked the ca

Re: [Wien] Error in dstart

Dear Sir, The structure File of Mo2C is mentioned below Title H LATTICE,NONEQUIV.ATOMS: 2 194_P63/mmc MODE OF CALC=RELA unit=ang 5.692500 5.692500 8.960102 90.00 90.00120.00 ATOM -1: X=0.3000 Y=0.6000 Z=0.2500 MULT= 6 ISPLIT= 8 -1: X=0.7000

[Wien] Fwd: Error in dstart

> > Dear Sir, > please help me to genetae the exact structure. And explain that how can i generate the structure of Mo2C with following experimental details *Crystal structure Hexagonal* *Space group P63/mmc * *Group No (194)* *At Positions * *2Mo in XY Z* * 1/3 2/31/4*

Re: [Wien] Fwd: Error in dstart

Dear Sir, I tried the same but the case.in1 gets incompletely generated as given below WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.71 0.002 CONT

[Wien] multiplicity error in tetra.case while initializing cubic elastic code

I have a problem while calculating elastic constants of cubic pervoskite of ABO3 kind.While initializing eos and rhomb files, no error occurs.But in tetra case, it shows multiplicity error .Will you please explain the matter to sort out the problem. The error is given below WARNING: MULT not equal

[Wien] (no subject)

Sir , thanks sir for your suggession.I got c12 a negative quantity as given below.How can i calculate elastic constants at 0 pressure .what changes i have to make. Elastic parameters for cubic P phase Title At volume: 394.13740 bohr^3 per formula: At calculated pressure: -.000691 a.u. o

[Wien] how to generate atomic positions for orthorhombic pbnm spacegroup

Dear wien users I want to generate structure file for an orthorhombic compound of space group *pbnm*. what will i do to choose its atomic positions to make the desired structure.will you please help me. thanking You shakeel ___ Wien mailing list Wien@

[Wien] (no subject)

I m a beginner and i want to study a compound of ABO3 type pervoskite with space group *pbnm*.I have got confused with the atomic positions of *pbnm *spacegroup. Although the experimental atomic positions are in my hand,but the problem lies in the negative atomic positions given by experimental dat

[Wien] Error in AFM double cell calculation

Dear Users' I have constructed a double cell from Cubic ABO3 type structure with Pm-3m spacegrup, whose space group changes to P and come across the following error while initialising the double cell AFM calculation. WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal.