dear users,

I am dealing with quantum espresso. I was doing K-point convergence for CdS (110) slab. An error :

" Error in routine zsqmred (1):

somthing wrong with row 3"

has been found in the output for the k-point 6 6 6.

How can I solve this problem?

Could anyone explain? I am attaching the input and output files:

Thanks in advance.

CdS(110) 6.in

&CONTROL

calculation = 'scf'

pseudo_dir = '.'

disk_io = 'none'

/

&SYSTEM

a = 4.20080e+00

b = 4.20080e+00

c = 2.99519e+01

cosac = 5.77350e-01

ibrav = -12

nat = 4

ntyp = 2

ecutwfc = 70

occupations = 'smearing'

degauss = 0.1

/

&ELECTRONS

/

ATOMIC_SPECIES

S 32.06600 S.pbe-van_bm.UPF

Cd 112.41100 Cd.pbe-n-van.UPF

ATOMIC_POSITIONS {crystal}

S 13.372274 0.000000 14.455626

Cd 13.372274 2.100402 12.970417

S 11.271872 2.100402 11.485209 0 0 0

Cd 11.271872 0.000000 10.000000 0 0 0

K_POINTS {automatic}

6 6 6 0 0 0

Output file:

Program PWSCF v.6.7MaX starts on 6Aug2022 at 20:59:21

This program is part of the open-source Quantum ESPRESSO suite

for quantum simulation of materials; please cite

"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);

"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);

URL http://www.quantum-espresso.org",

in publications or presentations arising from this work. More details at

http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 80 processors

MPI processes distributed on 2 nodes

R & G space division: proc/nbgrp/npool/nimage = 80

Waiting for input...

Reading input from standard input

Current dimensions of program PWSCF are:

Max number of different atomic species (ntypx) = 10

Max number of k-points (npk) = 40000

Max angular momentum in pseudopotentials (lmaxx) = 3

Subspace diagonalization in iterative solution of the eigenvalue problem:

one sub-group per band group will be used

scalapack distributed-memory algorithm (size of sub-group: 8* 8 procs)

Parallelization info

--------------------

sticks: dense smooth PW G-vecs: dense smooth PW

Min 17 17 5 2864 2864 434

Max 18 18 6 2898 2898 464

Sum 1405 1405 405 230325 230325 36001

bravais-lattice index = -12

lattice parameter (alat) = 7.9384 a.u.

unit-cell volume = 2912.3225 (a.u.)^3

number of atoms/cell = 4

number of atomic types = 2

number of electrons = 36.00

number of Kohn-Sham states= 22

kinetic-energy cutoff = 70.0000 Ry

charge density cutoff = 280.0000 Ry

scf convergence threshold = 1.0E-06

mixing beta = 0.7000

number of iterations used = 8 plain mixing

Exchange-correlation= SLA PW PBE PBE

( 1 4 3 4 0 0 0)

celldm(1)= 7.938362 celldm(2)= 1.000000 celldm(3)= 7.130047

celldm(4)= 0.000000 celldm(5)= 0.577350 celldm(6)= 0.000000

crystal axes: (cart. coord. in units of alat)

a(1) = ( 1.000000 0.000000 0.000000 )

a(2) = ( 0.000000 1.000000 0.000000 )

a(3) = ( 4.116532 0.000000 5.821660 )

reciprocal axes: (cart. coord. in units 2 pi/alat)

b(1) = ( 1.000000 0.000000 -0.707106 )

b(2) = ( 0.000000 1.000000 0.000000 )

b(3) = ( 0.000000 0.000000 0.171772 )

PseudoPot. # 1 for S read from file:

./S.pbe-van_bm.UPF

MD5 check sum: 858e92cafdd1f9d4b79a4c1d80f8d317

Pseudo is Ultrasoft, Zval = 6.0

Generated by new atomic code, or converted to UPF format

Using radial grid of 811 points, 6 beta functions with:

l(1) = 0

l(2) = 0

l(3) = 1

l(4) = 1

l(5) = 2

l(6) = 2

Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100

1.100 1.100

PseudoPot. # 2 for Cd read from file:

./Cd.pbe-n-van.UPF

MD5 check sum: 7378a36be6f6525eac7221f5472cc446

Pseudo is Ultrasoft + core correction, Zval = 12.0

Generated by new atomic code, or converted to UPF format

Using radial grid of 889 points, 6 beta functions with:

l(1) = 0

l(2) = 0

l(3) = 1

l(4) = 1

l(5) = 2

l(6) = 2

Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000

1.000 1.000

atomic species valence mass pseudopotential

S 6.00 32.06600 S ( 1.00)

Cd 12.00 112.41100 Cd( 1.00)

No symmetry found

Cartesian axes

site n. atom positions (alat units)

1 S tau( 1) = ( 72.8793273 0.0000000 84.1557407 )

2 Cd tau( 2) = ( 66.7654163 2.1004020 75.5093588 )

3 S tau( 3) = ( 58.5511074 2.1004020 66.8629827 )

4 Cd tau( 4) = ( 52.4371964 0.0000000 58.2166008 )

number of k points= 112 Gaussian smearing, width (Ry)= 0.1000

Number of k-points >= 100: set verbosity='high' to print them.

Dense grid: 230325 G-vectors FFT dimensions: ( 45, 45, 320)

Estimated max dynamical RAM per process > 26.87 MB

Estimated total dynamical RAM > 2.10 GB

Initial potential from superposition of free atoms

starting charge 35.99929, renormalised to 36.00000

negative rho (up, down): 2.680E-02 0.000E+00

Starting wfcs are 26 randomized atomic wfcs

total cpu time spent up to now is 2.4 secs

Self-consistent Calculation

iteration # 1 ecut= 70.00 Ry beta= 0.70

Davidson diagonalization with overlap

ethr = 1.00E-02, avg # of iterations = 4.4

negative rho (up, down): 2.681E-02 0.000E+00

total cpu time spent up to now is 10.3 secs

total energy = -232.90789116 Ry

estimated scf accuracy < 3.11883681 Ry

iteration # 2 ecut= 70.00 Ry beta= 0.70

Davidson diagonalization with overlap

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Error in routine zsqmred (1):

somthing wrong with row 3

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Error in routine zsqmred (2):

somthing wrong with row 3

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Error in routine zsqmred (3):

somthing wrong with row 3

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Error in routine zsqmred (3):

somthing wrong with row 3

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Error in routine zsqmred (1):

somthing wrong with row 3

More Aiswarya Chandran's questions See All
Similar questions and discussions