As a rule, if pp.x yields an error or strange results, run it on a
single processor to rule out the possibility that parallelism does not
owrk as expected (it should but there are so many different cases and it
is hard to keep track of all of them)
Paolo
On 6/11/25 04:50, jibiaoli wrote:
Dear All
I try to run the local density of electronic entropy using pp.x
(qe-7.4.1), but found the following error:
Using Slab Decomposition
negative rho (up, down): 3.830E-03 0.000E+00
Calling punch_plot, plot_num = 4
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Can anyone tell me how should I resovle this issue?
Jibiao Li
Sichuan University of Arts and Science
&INPUTPP
prefix = 'brs'
outdir = './'
filplot = 'brs_test'
plot_num = 4
/
&PLOT
nfile = 1
weight(1) = 1.0
fileout = 'brs_test.xsf'
iflag = 2
output_format = 3
e1(1) = 1
e1(2) = 0
e1(3) = 0
e2(1) = 0
e2(2) = 0
e2(3) = 1
x0(1) = 0
x0(2) = 0.5
x0(3) = 0.3
nx = 64
ny = 64
/
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
prefix = 'brs' ,
wf_collect = .true.,
/
&SYSTEM
ibrav = 6,
celldm(1) = 19.353448,
celldm(3) = 2.7,
nat = 48,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 411 ,
occupations = 'smearing' ,
degauss = 0.02D0 ,
smearing = 'fermi-dirac' ,
input_dft = 'SLA+PW+GGX',
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
&IONS
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
H 2.014 H.pbe-kjpaw_psl.1.0.0.UPF
Li 6.94 Li.pbe-sl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
H 3.8052535133 5.1207000000 9.1980936349
O 3.8537751212 5.1207000000 8.2127512683
H 4.8462767244 5.1207000000 7.9644058028
Li 0.0032721402 0.0000000000 6.8888906161
Li -0.0690890140 3.4106266009 6.8476095661
Li -0.0690890140 6.8307733991 6.8476095661
Li 3.3668756406 0.0000000000 6.9459025363
Li 3.2822140505 3.5190219987 7.1262190910
Li 3.2822140505 6.7223780013 7.1262190910
Li 6.8669585740 0.0000000000 6.8963094811
Li 6.8971527144 3.4459982488 6.9004446864
Li 6.8971527144 6.7954017512 6.9004446864
Li 1.7402170116 1.7539253584 5.1493614000
Li 1.6605974658 5.1207000000 5.0491827165
Li 1.7402170116 8.4874746416 5.1493614000
Li 5.0759064620 1.7382536385 5.1826006946
Li 5.1521242069 5.1207000000 5.1022832332
Li 5.0759064620 8.5031463615 5.1826006946
Li 8.5201277536 1.6965637424 5.0788954924
Li 8.5217954899 5.1207000000 5.0753199646
Li 8.5201277536 8.5448362576 5.0788954924
Li 0.0000000000 0.0000000000 3.4138000000
0 0 0
Li 0.0000000000 3.4138000000 3.4138000000
0 0 0
Li 0.0000000000 6.8276000000 3.4138000000
0 0 0
Li 3.4138000000 0.0000000000 3.4138000000
0 0 0
Li 3.4138000000 3.4138000000 3.4138000000
0 0 0
Li 3.4138000000 6.8276000000 3.4138000000
0 0 0
Li 6.8276000000 0.0000000000 3.4138000000
0 0 0
Li 6.8276000000 3.4138000000 3.4138000000
0 0 0
Li 6.8276000000 6.8276000000 3.4138000000
0 0 0
Li 1.7069000000 1.7069000000 1.7069000000
0 0 0
Li 1.7069000000 5.1207000000 1.7069000000
0 0 0
Li 1.7069000000 8.5345000000 1.7069000000
0 0 0
Li 5.1207000000 1.7069000000 1.7069000000
0 0 0
Li 5.1207000000 5.1207000000 1.7069000000
0 0 0
Li 5.1207000000 8.5345000000 1.7069000000
0 0 0
Li 8.5345000000 1.7069000000 1.7069000000
0 0 0
Li 8.5345000000 5.1207000000 1.7069000000
0 0 0
Li 8.5345000000 8.5345000000 1.7069000000
0 0 0
Li 0.0000000000 0.0000000000 0.0000000000
0 0 0
Li 0.0000000000 3.4138000000 0.0000000000
0 0 0
Li 0.0000000000 6.8276000000 0.0000000000
0 0 0
Li 3.4138000000 0.0000000000 0.0000000000
0 0 0
Li 3.4138000000 3.4138000000 0.0000000000
0 0 0
Li 3.4138000000 6.8276000000 0.0000000000
0 0 0
Li 6.8276000000 0.0000000000 0.0000000000
0 0 0
Li 6.8276000000 3.4138000000 0.0000000000
0 0 0
Li 6.8276000000 6.8276000000 0.0000000000
0 0 0
K_POINTS automatic
4 4 1 0 0 0
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
