LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1)

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suddha
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LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1)

#1 Post by suddha » Mon Jan 20, 2014 6:01 am

Dear VASP users,
I have been trying phonon calculations for a 32 atom primitive cell(Space Group 62). I have relaxed the structure to EDIFFG=-1e-2. My INCAR file for phonon calculations is
PREC = ACCURATE
IALGO = 38
ENCUT = 500
IBRION = 2
NBANDS = 3000
NSW = 0
ISIF = 2
LMAXMIX= 6
NELMAX = 100
NELMIN = 2
EDIFF = 1.0E-08
EDIFFG = -1.0e-3
VOSKOWN= 1
NBLOCK = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = AUTO
NPAR = 12
ISYM = 0
LSORBIT= .TRUE.
LNONCOLLINEAR = .TRUE.
SAXIS = 0 0 1
MAGMOM = 0 0 -5 0 0 5 0 0 5 0 0 -5 24*0 60*0
LEPSILON= .TRUE.
POTIM = 0.01

However, after 60 iterations, it gives the error
DAV: 60 -0.161518653368E+03 -0.45635E-07 -0.23131E-07194100 0.172E-04
1 F= -.16151865E+03 E0= -.16158140E+03 d E =0.188227E+00 mag= -0.0014
0.0000 0.0000
|
| Linear response in principle supports LREAL = Auto (or LREAL=.TRUE.) |
| However in some cases we have found that the real space projection |
| is not sufficiently accurate. |
| I strongly recommend that you switch it off by setting LREAL=.FALSE. |
| |

Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.161518653425E+03 -0.56702E-07 -0.15483E-07190992 0.144E-04
DAV: 2 -0.161518653425E+03 -0.23283E-09 -0.95104E-10108300 0.110E-05
DAV: 3 -0.161518653425E+03 0.17099E-09 -0.21806E-11100488 0.228E-06
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) phi(0)> is not orthogonal to |phi(0)> (1.086745777833936E-004,-2.678413046908190E-015)

Can anybody suggest what the problem is and how it can be resolved. I am using vasp.5.3.3 over 144 parallel cores.
Last edited by suddha on Mon Jan 20, 2014 6:01 am, edited 1 time in total.

wwlphys
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Re: LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1)

#2 Post by wwlphys » Thu Sep 29, 2022 2:42 am

I also get this message

the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.182407752921E+03 -0.18241E+03 -0.93951E-04146776 0.712E-02 0.237E-02
DAV: 2 -0.182407752965E+03 -0.43583E-07 -0.14937E-05102116 0.134E-02
1 F= -.18240775E+03 E0= -.18240436E+03 d E =-.679373E-02
writing wavefunctions
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction 1
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (-2.544332062745513E-011,-2.142556170207214E-002)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog

my INCAR is

ISMEAR = 0
SIGMA = 0.05
#NCORE = 4
MAXMEM = 7848
LORBIT = 11
#ICHARG = 11

LMAXMIX = 6
ISYM = 0
LHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.3

NEDOS = 2000
LOPTICS = .TRUE.
NBANDS = 560

martin.schlipf
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Re: LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1)

#3 Post by martin.schlipf » Fri Sep 30, 2022 7:59 am

Could you provide a complete set of input files as well as the OUTCAR file please?

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