[QE-developers] Seg fault errors in QE 6.8 for jobs using smearing

[Bainglass, Edan]

Hello,

For gfortran(10.3.0)-compiled QE 6.8, I'm getting the following error for jobs that include smearing:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x146941220d21 in ???
#1  0x14694121fef5 in ???
#2  0x1469414dd3bf in ???
#3  0x7ffd48ddd9cc in ???

Job terminates right after this line:

     iteration #  1     ecut=    35.00 Ry     beta= 0.70

This does not occur with the latest Intel compiler. It also does not occur with either compiler on QE 6.7.

For completeness, here are a few jobs that fail:

1.

&CONTROL
   !
   calculation = 'scf'
   restart_mode = 'from_scratch'
   tprnfor = .TRUE.
   !
/
&SYSTEM
   !
   ibrav = 8
   celldm(1) = 10.6881
   celldm(2) = 0.866025
   celldm(3) = 3.95422
   nat = 10
   ntyp = 3
   ecutwfc = 35
   ecutrho = 300
   occupations = 'smearing'
   degauss = 0.03
   smearing = 'mv'
   nbnd = 80
   tot_charge = 0
   !
/
&ELECTRONS
   !
   conv_thr = 5.D-6
   !
/
K_POINTS gamma
ATOMIC_SPECIES
C 1 C.pbe-rrkjus.UPF
O 1 O.pbe-rrkjus.UPF
Pt 1 Pt.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (bohr)
C        5.335084148   4.646723426  12.901029877
O        5.335009643   4.619623254  15.079854269
Pt       8.061327071   0.098057998   8.992142901
Pt       2.608989366   0.098058283   8.992140585
Pt       0.000036609   4.720846294   8.968756935
Pt       5.335159557   4.721612729   9.380196435
Pt       0.000041121   7.802951963   4.604626508
Pt       5.335161233   7.697749113   4.753489408
Pt       2.697860636   3.152173889   4.688412329
Pt       7.972463687   3.152174491   4.688415209

2.

&CONTROL
   !
   calculation = 'scf'
   restart_mode = 'from_scratch'
   tprnfor = .TRUE.
   !
/
&SYSTEM
   !
   ecutrho = 300
   ecutwfc = 30
   ibrav = 1
   celldm( 1 ) = 20
   nat = 2
   ntyp = 2
   nbnd = 6
   tot_charge = 0
   nspin = 2
   starting_magnetization(1) = 1
   occupations = 'smearing'
   smearing = 'gaussian'
   degauss = 0.01
   nosym = .true.
   !
/
&ELECTRONS
   !
   conv_thr = 5.D-3
   !
/
K_POINTS (gamma)
ATOMIC_SPECIES
C   12      C.pbe-rrkjus.UPF
H    1        H.pbe-rrkjus.UPF
ATOMIC_POSITIONS (angstrom)
C        0.00000000      0.00000000      0.16007400
H        0.00000000      0.00000000     -0.96044600

3.

&CONTROL
    calculation = 'scf',
    tprnfor = .true.,
/
&SYSTEM
    nspin = 1,
    ecutwfc = 35,
    nat = 2,
    occupations = 'smearing',
    ibrav = 0,
    degauss = 0.01,
    smearing = 'marzari-vanderbilt',
    tot_charge = 0,
    ntyp = 1,
    ecutrho = 350,
/
&ELECTRONS
    mixing_beta = 0.3
    conv_thr = 1e-06,
/
&IONS
/
ATOMIC_SPECIES
Ag 107.868000 Ag.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {bohr}
Ag 2.771763  2.771763  18.897260
 Ag 0.000000  0.000000  22.740340
K_POINTS {automatic}
   1 1 1   0 0 0
CELL_PARAMETERS {bohr}
5.543526 0.000000 0.000000
0.000000 5.543526 0.000000
0.000000 0.000000 65.08548


Thanks in advance for any info,

Dr. Edan Bainglass
Postdoctoral Research Assistant
Environ Developer
MATERIALab Group
Physics Department
University of North Texas

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