[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