[Wannier] wout error by different version and KPOINTS

[Giovanni Pizzi]

Dear Menghao Wu,

for 1: it is strange that with version 2.0 does not produce those files. Isn't there any error message? The wannier90.x part should be very similar to 1.2. Try contacting the VASP interface developers for more details.
Running wannier90.x with 1.2 and then postw90.x of v. 2.0 is not suggested, but may work (at some point I thought to remember that we changed something in the checkpoint file .chk needed by postw90.x to restart, but checking the source code seems to indicate that the file is generated in the same way in the two versions, so it may work). Note however that for some parts of the berry module, you need additional files to be generated, depending on what quantities you want to calculate. The generation of these files must be implemented in the VASP interface, so for this you should refer to the VASP interface developers (they are already implemented in the Quantum ESPRESSO interface).

for 2: without further info, this seems to me a problem in the VASP interface in the generation of the kpoints, you should try contacting them (unless someone in this mailing list can be of more help).

Best,

Giovanni


--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124




On 17 Nov 2014, at 17:55, Menghao Wu wrote:

Dear Wannier developers & experts,
I am working on a number of 2D systems using VASP+Wannier90.x+postw90.x, I tested both 1.2 and 2.0 version and may I ask some questions:

1. Seems only 2.0 version has postw90.x dealing with berry curvature, but as I first run recompiled vasp, it finishes without generating *eig,*mmn files, and if I then run wannier90.x, .werr will show that cannot read from *eig, *mmn files ---in fact no such files are generated.
   But for wannier90-1.2version, the first step by vasp will generate *eig, *mmn files and everything goes smoothly.
   So the problem is, will it be ok I first run vasp+ wannier90.x in --1.2 version, and the use postw90.x in --2.0 version?
  Or is there anyway to solve the problems in the first step that vaspwannier90--2.0.0 cannot generate *eig,*mmn files?


2. Another problem is that I can only set KPOINTS as:
Automatic mesh
0
Monkhorst
3 3 1
0.0 0.0 0.0

If I set a denser value like 4 4 1,   *wout will show error below:

 The b-vectors are chosen automatically                                     |
 Exiting.......
 kmesh_get_bvector: Not enough bvectors found

Is there anyway to solve this problem so I can set a denser grid? I tried increasing search_shells=51, increasing kmesh_tol=0.0035, but
still cannot work.


Thank you very much and your help is highly appreciated!
Best regards
Wu
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