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

2014-08-19 Thread shamik chakrabarti
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 at

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

2014-08-19 Thread Laurence Marks
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 shamik...@gmail.com wrote: Dear Wien2k users, I am running force optimization of a spinel

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

2014-08-19 Thread shamik chakrabarti
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 l-ma...@northwestern.edu wrote: No problem. MSR1a produces slightly less output

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

2014-08-19 Thread Laurence Marks
Use :FGL instead of :FOR to compare. On Tue, Aug 19, 2014 at 8:34 AM, shamik chakrabarti shamik...@gmail.com 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

[Wien] error in lapw1

2014-08-19 Thread Minghao Zhang
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

Re: [Wien] error in lapw1

2014-08-19 Thread Oleg Rubel
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 miz...@eng.ucsd.edu wrote: Dear Professor and all users, I just installed the WIEN2K package and everything seems

Re: [Wien] error in lapw1

2014-08-19 Thread Gavin Abo
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.

Re: [Wien] error in lapw1

2014-08-19 Thread Gavin Abo
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