I cannot reproduce your problem
Paolo
On 17/03/2023 15:33, 叶 枕痕 wrote:
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Dear experts,
After the relaxation calculation of 6.5gpa under pressure, the pressure
term in the output results shows NaN. I want to know what the problem is
and how I can improve it
The followings are my error and my input
Error:
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar)
P= NaN
NaN NaN NaN NaN
NaN NaN
NaN NaN NaN NaN
NaN NaN
NaN NaN NaN NaN
NaN NaN
Input:
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch'
prefix = 'Ce'
verbosity = 'high'
disk_io = 'none'
forc_conv_thr = 1.0d-4
etot_conv_thr = 1.0d-6
pseudo_dir='./pseudo'
/
&system
ibrav = 0
nat = 2, ntyp = 1
ecutwfc = 180
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.01
noncolin=.true.
lspinorb=.true.
/
&electrons
mixing_beta = 0.4
conv_thr = 1.0d-11
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
press=65
press_conv_thr = 0.1
/
ATOMIC_SPECIES
Ce 1.0 Ce.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF
K_POINTS {automatic}
9 9 6 0 0 0
CELL_PARAMETERS (angstrom)
1.468187636 2.973370615 0.000000000
-1.468187636 2.973370615 0.000000000
0.000000000 0.000000000 5.073052544
ATOMIC_POSITIONS (crystal)
Ce 0.0979052192 0.0979052192 0.2500000000
Ce 0.9020947808 0.9020947808 0.7500000000
Yours sincerely,
Zhyang
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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 community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
