internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero, try to

Problems running VASP: crashes, internal errors, "wrong" results.


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maartendft
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internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero, try to

#1 Post by maartendft » Thu Nov 27, 2014 1:20 am

Dear VASP'ers,

When running a linear-response calculation in VASP 5.3.3, I'm getting the following error:

internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero, try to call with LRESET

Does anyone know the solution to this problem? See my input below. Thanks!

****************************************************************
KPOINTS:

14x14x11
0
Gamma
6 6 6
0 0 0
****************************************************************
INCAR:

ISMEAR = -5
SIGMA = 0.01
LASPH = T
PREC = Accurate
ADDGRID = .TRUE.
ENCUT = 1200
LREAL = F
EDIFF = 1E-9
EDIFFG = 1E-9
IBRION = 8
LEPSILON = .TRUE.
****************************************************************
POSCAR:

Al4 Sb4
1.0
6.2337603569 0.0000000000 0.0000000000
0.0000000000 6.2337603569 0.0000000000
0.0000000000 0.0000000000 6.2337603569
Al Sb
4 4
Direct
0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
0.750000000 0.750000000 0.250000000
0.750000000 0.250000000 0.750000000
0.250000000 0.750000000 0.750000000
0.250000000 0.250000000 0.250000000
******************************************

admin
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Re: internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero, try

#2 Post by admin » Fri Nov 28, 2014 2:48 pm

In the test run with your input data the error is not reproduced.

maartendft
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Posts: 38
Joined: Sun Feb 07, 2010 7:17 pm
Location: The Hague, Netherlands

Re: internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero, try

#3 Post by maartendft » Sat Nov 29, 2014 8:04 pm

Thanks for the reply, admin.

I was able to solve the problem by changing the EDIFF and EDIFFG values to:

EDIFF = 1E-8
EDIFFG = 1E-8

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