Dear QE developer
I did the structural relaxation calculation for Pb at pressure of 3kbar?? this
is relax.in
&CONTROL
prefix='PbTaSe2',
calculation='vc-relax', pseudo_dir='../../', outdir='./tmp',
verbosity='high',
tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-4, nstep=100,
/
&SYSTEM
ibrav= 0, nat= 4, ntyp= 3,
occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
ecutwfc = 50, ecutrho = 500,
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.7d0
/
&IONS
/
&CELL
cell_dynamics = "bfgs"
press = 2.70000e+00
press_conv_thr =0.1
/
ATOMIC_SPECIES
Ta 180.9479 Ta.UPF
Pb 207.2 Pb.UPF
Se 78.96 Se.UPF
CELL_PARAMETERS (angstrom)
3.4834700000 0.0000000000 0.0000000000
-1.7417350000 3.0167735133 0.0000000000
0.0000000000 0.0000000000 9.4755300000
ATOMIC_POSITIONS (crystal)
Pb 0.0000000000 0.0000000000 0.0000000000
Se 0.0000000000 0.0000000000 0.3246710000
Ta 0.3333330000 0.6666670000 0.5000000000
Se 0.0000000000 0.0000000000 0.6753290000
K_POINTS {automatic}
15 15 5 0 0 0
In relax.in, press=3.0kbar. But after pw.x is done, relax.out show that total
stress (Ry/bohr**3) (kbar) P=-0.83, and This is
inconsistent with press=3. this is part of relax.out
[rencong@mu01 phonon]$ grep 'Computing stress (Cartesian axis) and pressure' -A
15 relax.out
....
Computing stress (Cartesian axis) and pressure
total stress
(Ry/bohr**3)
(kbar) P= 2.93
0.00002030 -0.00000000 0.00000000
2.99 -0.00
0.00
-0.00000000 0.00002030 -0.00000000
-0.00 2.99
-0.00
-0.00000000 0.00000000 0.00001921
-0.00 0.00
2.83
kinetic stress (kbar) 26877.23
0.00 0.00
0.00 26877.23 -0.00
0.00 0.00 26796.57
local stress (kbar)-103340.53
0.03 0.00
0.03-103340.50 0.00
0.00 0.00 89394.48
nonloc. stress (kbar) 7797.15
0.00 0.00
--
Computing stress (Cartesian axis) and pressure
total stress
(Ry/bohr**3)
(kbar) P= 2.96
0.00002009 -0.00000000 0.00000000
2.96 -0.00
0.00
-0.00000000 0.00002009 -0.00000000
-0.00 2.96
-0.00
0.00000000 -0.00000000 0.00002028
0.00 -0.00
2.98
kinetic stress (kbar) 26879.49
0.00 0.00
0.00 26879.49 -0.00
0.00 -0.00 26798.86
local stress (kbar)-103299.75
0.03 0.00
0.03-103299.72 0.00
0.00 0.00 89348.84
nonloc. stress (kbar) 7797.79
-0.00 0.00
--
Computing stress (Cartesian axis) and pressure
total stress
(Ry/bohr**3)
(kbar) P= -0.83
-0.00000653 -0.00000000 -0.00000000
-0.96 -0.00
-0.00
0.00000000 -0.00000653 0.00000000
0.00 -0.96
0.00
0.00000000 0.00000000 -0.00000384
0.00 0.00
-0.56
kinetic stress (kbar) 26883.07
0.00 -0.00
0.00 26883.07 -0.00
-0.00 -0.00 26802.38
local stress (kbar)-103303.36
0.03 0.00
0.03-103303.33 0.00
0.00 0.00 89345.22
nonloc. stress (kbar) 7795.83
-0.00 0.00
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