[Wien] Error in SCF Calculation

Dear Wien Users, I got StructGen and Initialization for SrTiO3 in spin-polarized case. After that I got SCF scycle, it worked. Then I ran initso_lapw command in a terminal. Then I ran another SCF Scycle which contains initso_lapw. And I got this error: forrtl: severe (174): SIGSEGV, segmentati

[Wien] FOR is not printed at the end of each iteration in SCF file

Dear Wien2k users, I am running force optimization of a spinel compound using MSR1a scheme. However, after each iteration we are only able to find FGL component of force & not the force component in local coordinate system (FOR). I have checked the SCF file & only FGL is written a

Re: [Wien] FOR is not printed at the end of each iteration in SCF file

No problem. MSR1a produces slightly less output that MSR1. N.B., :FGL has more decimal points than :FOR, and this is needed. On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > > I am running force optimization of a spinel compound > using MSR1

Re: [Wien] FOR is not printed at the end of each iteration in SCF file

Dear Laurence Marks Sir, But then how can we know :FOR ...which is needed to be compared with similar type of values (:FOR) for other structures? On Tue, Aug 19, 2014 at 5:56 PM, Laurence Marks wrote: > No problem. MSR1a produces slightly less output that MSR1. > > N.B., :FGL

Re: [Wien] FOR is not printed at the end of each iteration in SCF file

Use :FGL instead of :FOR to compare. On Tue, Aug 19, 2014 at 8:34 AM, shamik chakrabarti wrote: > Dear Laurence Marks Sir, > >But then how can we know :FOR ...which is needed to be > compared with similar type of values (:FOR) for other structures? > > > On Tue, Aug 19, 201

[Wien] error in lapw1

Dear Professor and all users, I just installed the WIEN2K package and everything seems fine when I tried to run the example TiC through w2web except the error in lapw1 like following: start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go) cycle 1 (Tue Aug 19 20:45:48 CD

Re: [Wien] error in lapw1

It seems that you have units set to Angstroms (unit=ang), but the actual values are in Bohr (8.178738 Ang would be too much). Oleg On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang wrote: > Dear Professor and all users, > > I just installed the WIEN2K package and everything seems fine when I trie

Re: [Wien] error in lapw1

Yeah, it's wired since I set 4.328 ang in the struct file and save it as following: [image: Inline image 2] Why it turns out to be 8.178 ang in the final struct file? F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 8.178738 8.178738 8.178738 90.00 90.00 90.00

Re: [Wien] error in lapw1

As a reminder, lattice constants in the case.struct file are always in bohr. The "unit=ang' is only used by w2web, which is a flag that tells the program if the value should be converted or not for display in StructGen. [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.ht

Re: [Wien] error in lapw1

As it says, the problem is that it cannot open the TiC.vector file in the directory '/work/02212/miz016/WIEN2K/data/scratch/'. The problem might with how you defined SCRATCH, probably you should set it to use the current case directory [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.a

[Wien] (no subject)

Dear All Please help me,  I am doing calculation using mBJ, the calculation for the first step is OK, but when i do the second step i get this problem lapw1 crash Even i tried the mBJ calculation for 7 compound... but getting the same problem. so please help me that how to solve this.. with best r