[QE-developers] reading namelist error

[Zan Yang]

Dear developers,

I know this problem had been discussed in the forum, but none of the
mentioned solution can solve my problem. I'm now using quantum espresso
v6.2 on windows 10 (parallel). When running bands.exe, the program crashed
and here is the report:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from bands : error #         1
     reading bands namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

here is the stopped output file:
 Program BANDS v.6.2 starts on  4Feb2020 at  9: 4:52

     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 & OpenMP), running on      12 processor cores
     Number of MPI processes:                 1
     Threads/MPI process:                    12

     MPI processes distributed on     1 nodes

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine bands (1):
     reading bands namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

job aborted:
[ranks] message

[0] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0

and here is my input files:

[scf calculation]:
&CONTROL
    calculation = 'scf'
    restart_mode = 'from_scratch'
    prefix = 'GeTe'
    outdir = './outdir'
    max_seconds =  8.64000e+04
    pseudo_dir  =
'C:/Users/15624/Downloads/BURAI1.3.2_Windows/BURAI1.3.2_Windows/pseudopot'
/

&SYSTEM
    ibrav = 5,
    celldm(1) = 8.10399372,
    celldm(4) = 5.30460e-01,
    nat = 2,
    ntyp = 2,
    nbnd = 24,
    ecutwfc = 7.000e+01
    ecutrho = 7.000e+02
    occupations = 'fixed'
/

&ELECTRONS
    conv_thr         =  1.00000e-07
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = 'atomic'
    startingwfc      = 'atomic+random'
/

K_POINTS {automatic}
 6  6  6  0 0 0

ATOMIC_SPECIES
Ge     72.61000  Ge.pbe-dn-rrkjus_psl.1.0.0.UPF
Te    127.60000  Te.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
Ge      0.240300   0.240300   0.240300
Te      0.759700   0.759700   0.759700

[nscf calculation]:
&CONTROL
    calculation = 'nscf'
    restart_mode = 'from_scratch'
    prefix = 'GeTe'
    outdir = './outdir'
    max_seconds =  8.64000e+04
    pseudo_dir  =
'C:/Users/15624/Downloads/BURAI1.3.2_Windows/BURAI1.3.2_Windows/pseudopot'
/

&SYSTEM
    ibrav = 5,
    celldm(1) = 8.10399372,
    celldm(4) = 5.30460e-01,
    degauss = 1.00000e-02,
    nat = 2,
    ntyp = 2,
    nbnd = 24,
    ecutwfc = 7.000e+01
    ecutrho = 7.000e+02
    occupations = 'tetrahedra'
/

&ELECTRONS
    conv_thr         =  1.00000e-07
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = 'atomic'
    startingwfc      = 'atomic+random'
/

K_POINTS {automatic}
 12  12  12  0 0 0

ATOMIC_SPECIES
Ge     72.61000  Ge.pbe-dn-rrkjus_psl.1.0.0.UPF
Te    127.60000  Te.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
Ge      0.240300   0.240300   0.240300
Te      0.759700   0.759700   0.759700

[bands calculation]:
&CONTROL
    calculation = 'bands'
    restart_mode = 'from_scratch'
    prefix = 'GeTe'
    outdir = './outdir'
    max_seconds =  8.64000e+04
    pseudo_dir  =
'C:/Users/15624/Downloads/BURAI1.3.2_Windows/BURAI1.3.2_Windows/pseudopot'
/

&SYSTEM
    ibrav = 5,
    celldm(1) = 8.10399372,
    celldm(4) = 5.30460e-01,
    degauss = 1.00000e-02,
    nat = 2,
    ntyp = 2,
    nbnd = 24,
    ecutwfc = 7.000e+01
    ecutrho = 7.000e+02
/

&ELECTRONS
    conv_thr         =  1.00000e-07
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = 'atomic'
    startingwfc      = 'atomic+random'
/

K_POINTS {tpiba_b}
13
gG     20
L      20
B1     0
B      20
Z      20
gG     20
X      0
Q      20
F      20
P1     20
Z      0
L      20
P      0

ATOMIC_SPECIES
Ge     72.61000  Ge.pbe-dn-rrkjus_psl.1.0.0.UPF
Te    127.60000  Te.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
Ge      0.240300   0.240300   0.240300
Te      0.759700   0.759700   0.759700

[post process(bands.exe)]:
&BANDS
     outdir = './outdir'
     prefix = 'GeTe'
     filband = 'GeTebands.dat'
/

I've tried
(1)using "-inp inputfile>"
(2)changing "BANDS" into "bands"
(3)changing "&BANDS" into "&input"
(4)delete all the blanks
(5)running on other machine
(6)running on linux
(7)even copy others successful code (with permission) to run the test
but none of the methods work, I kept getting this error.
Please help me to solve this problem.
Looking forward to your reply.

Sincerely yours,

*Zan Yang*

Graduate Student

Chemistry and Chemical Biology

McMaster University
A.N. Bourns Science Building, Room 436
1280 Main St. West.
Hamilton, ON L8S 4L8

location: ABB 436
phone: (905)818-7623 <+19058187623>
email: yangz163 at mcmaster.ca


*McMaster University* | Brighter World
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