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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

On 25 Sep 2006, at 18:27, iloveabinit@gmail.com wrote:

Dear Dr.Xavier,

Thank you for your kind suggestion.

I also calculated it using nband=28, however, the result is same.

Too bad ...

I find a warning as following after the calculation for DATASET 2.

I don't know its meaning and is it related to my problem ?

It is not at all related to your problem. For your information, 

see Sgiarovello et al, PRB64, 115202 (2001).

You have to examine all the sequences of SCF steps , like

      iter   2DEtotal(Ha)       deltaE(Ha) residm    vres2

 ETOT  1   6.5156051312863    -1.464E+01 1.146E-02 1.947E+02

 ETOT  2   5.0216331638978    -1.494E+00 9.267E-04 2.027E+00

 ETOT  3   5.0082678671217    -1.337E-02 4.772E-06 7.929E-02

 ETOT  4   5.0078677958105    -4.001E-04 1.980E-07 2.712E-03

 ETOT  5   5.0078558860285    -1.191E-05 6.103E-09 5.074E-05

 ETOT  6   5.0078557520180    -1.340E-07 1.258E-10 9.613E-06

 ETOT  7   5.0078557017091    -5.031E-08 2.768E-11 3.841E-07

 ETOT  8   5.0078557001188    -1.590E-09 2.983E-12 6.089E-09

and see whether for some perturbation, vres2 does not stay

at an anomalously high value. If so, identify all such perturbations.

Then, try do redo these perturbations with other values of iscf,

maybe also a bigger nline, nband ...

Also, you should be sure that your material is indeed insulating

(see the input file of your previous mail), and not metallic !

Good luck,

Xavier Gonze