My Community

Dear VASP master:

I am trying to calculate STM image for constatnt current surface using the following INCAR file.

--------------------------------------------
PREC = Normal ! standard precision

general:
SYSTEM = clean Ag(110) surface
ENCUT = 400
ISMEAR = 2 ; SIGMA = 0.2
ALGO=V

spin:
ISPIN= 0
! MAGMOM = 5*1

STM = 1.900 8.500 0.132 -80 3


dynamic:
!NSW = 210
!POTIM = 0.2
IBRION = 2
LREAL = Auto ! real space projection for a large system
! remove this for an accurate calculation
EDIFFG = -0.03

-----------------------------------
The result gives an error message in the err file like this:

internal error: XML_INCAR called with a vector, use XML_INCAR_V instead STM
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead STM
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead STM
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead STM
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead STM
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead STM
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead STM
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead STM
-----------------------------------

How can I solve this question?

Are you sure the STM tag is a valid variable??

If you are using vasp 4.xx you can calculate a partial DOS
More information on STM-simulations with VASP you can find in this thread

Danny B)

(PS: just be very carefull with the WAVECAR, anything you can imagin to kill your STM calculation is connected to this file. Different amount af processors(VASP starts random WAVECAR), different computer to generate WAVECAR(chances are it will not be read correctly, drawback of writting a binary file the easy way), put in the incar the explicit request for using the WAVECAR(just to make sure))...)

actually, XML_INCAR_V IS called after reading the STM tag in reader.F




































,
the error cannot be reproduced on our machines

please be aware that ISPIN=0 makes no sense.

This error could not be reproduced on our machines:
However:
1) XML_INCAR_V IS called after reading the STM tag from INCAR in reader.F: (line 1028 in code release 4.6.28, please check your reader.F file).
CALL XML_INCAR_V('STM','F',IDUM,STM,CDUM,LDUM,CHARAC,N),
this should be ok.

2) the error in your run seems to be in xml_writer.F, line 219:
please replace
CALL XML_INCAR('STM','F',IDUM,STM,CDUM,LDUM,CHARAC,1)
by
CALL XML_INCAR_V('STM','F',IDUM,STM,CDUM,LDUM,CHARAC,5)
re-compile vasp and check whether the error persists.

(on our machines, only first element of the field stm, zmin, is written to vasprun.xml by that second call of xml_incar, but the run finishes)

btw: ISPIN should be 1 or 2