[QE-users] Run error of local density of electronic entropy
Paolo Giannozzi
paolo.giannozzi at uniud.it
Wed Jun 11 09:35:59 CEST 2025
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
>
>
>
>
>
>
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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