Perhaps the -ec 0.001 and -cc 0.001 are too large of values.

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`As I recall, to be well-converged, it is usually best to use about the`

`default values seen in the post [1] or WIEN2k 17.1 usersguide [2] as:`

-cc 0.0001 -ec 0.0001

`It sounded like about the default value for -ec was good unless`

`something like -ec 0.00001 was desired to reduce numerical noise, but`

`anything smaller seemed useless [3,4].`

`For -cc, 0.00001 also may be the lowest limit [5] and quite ambitious to`

`try to use [6].`

`In section "4.5.4 Antiferromagnetic (AFM) calculations" on page 46 in`

`the usersguide [2], there is the statement:`

`"If nothing changes (E-tot and other properties), then you are ok,`

`otherwise make sure the scf calculation is well converged (-cc 0.0001 or`

`better)."`

`If I read from the statement correctly, a well converged scf calculation`

`typically uses -cc with a value of 0.0001 or smaller. Though, there is a`

`realistic limit as mentioned above on how small it could be set.`

`In [7], it sounded important that the -cc value was low for the :MMIn`

`values.`

`So, maybe the calculation can still converge further such that possibly`

`the "MMI for V1" and "MMI for V2" will both become zero when they reach`

`better convergence.`

`[1]`

`https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12620.html`

[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

`[3]`

`https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10650.html`

`[4]`

`https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16077.html`

`[5]`

`http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011797.html`

`[6]`

`https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11558.html`

`[7]`

`https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09231.html`

On 9/7/2017 9:11 AM, Abderrahmane Reggad wrote:

Hi AllI have used the PBE+EECC calculation for 3 configurations: nm, fm andafm I and I found that the afm I is the most stable.The energy criterion and charge are 0.001 Ry and 0.001 e respectively.I don't worry about if the material is really antiferromagnetic orparamagnetic because of:1- I found only one experimental study that they found the compound tobe pauli magnetic and one theoritical study which they found thecompound to be non magnetic and these two studies are not sufficientto judge the compound to be in a such state. The theoritical studyused the GGA method which is not good for correlated systems.2- In the anfiferromagnetic state afm I in the NiAs structure forvanadium sulphide I found the following results:MMI for V1: 0.05 MB MMI for V2 :- 0.05 MB MMI for S: 0 MB My questions are now: what's the definition of non magnetic compound ?I think we can talk about non magnetic calculation and not about nonmagnetic compounds.As Blaha said we can't silulate the paramagnetic state or at at leastit's difficult to do it because we can't orientate the spins randomlyang maintain the total magnetic moment equals to zero.Because of the Hind's prediction and because the impaired number ofthe V2+ ion to equal 3 I believe the atomic magnetic moment to bedifferent from zero.Best regards

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