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
Dear Aiswarya Chandran ,
For slab simulation, normally the k point is set to 1 in the slab and vacuum direction. Thus, if the vacuum slab is in the z direction, the kpoint in your case should be 6 6 1 0 0 0
Sincerely,
Khabib Khumaini dear sir, thank you for your answer. I will try this
Are you sure about the atomic positions? You select 'crystal' so the atomic positions are defined in terms of the unit cell vectors that you have given. Therefore normally the atomic positions in crystal coordinates are vectors with elements between -1 and 1. Yours are clearly not in this range. I would recommend you check again that element
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