[Wien] EF not accurate, new emin,emax,NE-min,NE-max

2011-09-06 Thread Aboudi Hamouda
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[Wien] x xspec runtime error

2011-09-06 Thread Gavin Abo
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[Wien] error in lapw1

2011-09-06 Thread AJAY SINGH VERMA
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[Wien] EFERMI OUT OF ENERGY RANGE

2011-09-06 Thread Jinjan Ren
Hi Laurence Marks: I have to thank you again. Because with your suggestions, now the calculation is finished without problem. Best, Jinjun wrote on 2011-09-06: > I meant do "cat $WIENROOT/VERSION" > On Tue, Sep 6, 2011 at 8:42 AM, Laurence Marks > wrote: > > Sorry,

[Wien] how I can overcome this warning

2011-09-06 Thread Peter Blaha
Use TEMP(S) instead of TETRA in case.in2 Am 06.09.2011 16:08, schrieb Aboudi Hamouda: > Dear all, > > I have this warning, which appears at the end of my scf cycle and even the > scf is converged: > > EF not accurate, new emin,emax,NE-min,NE-max > > I have to notice that I am using a molecules in

[Wien] array FJ lower bound error with ifort 12

2011-09-06 Thread Peter Blaha
So it seems Intel did it again! We had similar problems with very early versions of ifort 12, but intermediate versions were fine. Either try to get a different version (I'm using composerxe-2011.3.174 and this is fine), or try to compile the corresponding routine without optimization (-O0). But

[Wien] EFERMI OUT OF ENERGY RANGE

2011-09-06 Thread Jinjan Ren
Dear Laurence Marks: Thank you very much for your suggestion. Yes I have already transfered your email to him. So what RMT, RKMAX and evergy parameter have you set? can you send me your structure file and input file? If possible I want to try the calculation with your p

[Wien] thebest rkmax

2011-09-06 Thread Stefaan Cottenier
> I work on b-Ga2O3 and want find the best rkmax for later computation > I read Density Functional Theory andthe Family of (L)APW-methods. > I set rmt automatically 3 percent and I find the best kpoint=1500 and > for finding RKmax I draw ENE and EFG DIAGRAM WITH THREE METHOD: LAPW > , APW+l

[Wien] how I can overcome this warning

2011-09-06 Thread Aboudi Hamouda
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[Wien] EFERMI OUT OF ENERGY RANGE

2011-09-06 Thread Jinjan Ren
Dear Laurence Marks: Thanks for your suggestions. My version of wien2k is the eldest one. I have started again after changing the RKMAX. But I have not changed RMT. Best, Jinjun Ren wrote on 2011-09-06: > 1. What version of Wien2k are you using? TEMPS has bee

[Wien] FS of a slab

2011-09-06 Thread Peter Blaha
> In the case of the super cell modeling the surface (few atom layers plus > vacuum space) the size of the reciprocal lattice in the normal direction is > small and the shape of the > 3D FS becomes a low-profile. > > I need to get a distribution of E(*k*) in the k-vector-plane that is

[Wien] array FJ lower bound error with ifort 12

2011-09-06 Thread Gavin Abo
Dr. Blaha, Using composerxe-2011.3.174 as suggested, it works. Thanks, Gavin On 9/6/2011 9:28 AM, Peter Blaha wrote: > So it seems Intel did it again! > We had similar problems with very early versions of ifort 12, but > intermediate versions were fine. > > Either try to get a different versio

[Wien] EFERMI OUT OF ENERGY RANGE

2011-09-06 Thread Jinjan Ren
Dear Laurence Marks: Thanks for your suggestions. I have set the RKMAX to 5.5 and used TEMP instead of TETRA (no TEMPS in our wien2k). But it still stop due to error: The error information is: The daylife is: cycle 1(Mo 5. Sep 17:44:34 CES

[Wien] array FJ lower bound error with ifort 12

2011-09-06 Thread Gavin Abo
Hi Wien2k Users, Does anyone have a fix for the runtime error below? Is one of the older ifort 12 versions more stable? Operating System: Red Hat Enterprise Linux 6.0 Compilers: composer_xe_2011_sp1.6.233 (ifort 12.1.0 + mkl, 30 day evaluation), cc 4.4.4 20100726 Processor: Dual Quad Core Intel

[Wien] EFERMI OUT OF ENERGY RANGE

2011-09-06 Thread Laurence Marks
I meant do "cat $WIENROOT/VERSION" On Tue, Sep 6, 2011 at 8:42 AM, Laurence Marks wrote: > Sorry, but my parameters will almost certainly not help you; as I said > there have been so many improvements that the version you are using is > almost certainly obsolete and probably has many bugs. > > D

[Wien] EFERMI OUT OF ENERGY RANGE

2011-09-06 Thread Laurence Marks
Sorry, but my parameters will almost certainly not help you; as I said there have been so many improvements that the version you are using is almost certainly obsolete and probably has many bugs. Do "cat /opt/Virgin_10.1/VERSION". For the current version the output is something like WIEN2k_11.1 (R

[Wien] EFERMI OUT OF ENERGY RANGE

2011-09-06 Thread Laurence Marks
Aha! The version you are using probably has many bugs in it. I suspect that you may even be using "BROYDEN" mixing which is very obsolete. Wien2k is not expensive -- ask your advisor to provide you with the funding to download a current version. I ran your case briefly, using -8 in lstart (to avo

[Wien] EFERMI OUT OF ENERGY RANGE

2011-09-06 Thread Laurence Marks
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[Wien] thebest rkmax

2011-09-06 Thread bs bs
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