[QE-users] under pressure PbTaSe2 vc-relax calculation

Amadeus Tue, 25 May 2021 00:23:11 -0700

Dear QE developer


I did the structural relaxation calculation for Pb at pressure of 3kbar?? this 
is relax.in


&amp;CONTROL
&nbsp; prefix='PbTaSe2',
&nbsp; calculation='vc-relax', pseudo_dir='../../', outdir='./tmp', 
verbosity='high',
&nbsp; tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-4, nstep=100,
/
&amp;SYSTEM
&nbsp; ibrav= 0, nat= 4, ntyp= 3, 
&nbsp; occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
&nbsp; ecutwfc = 50, ecutrho = 500,
/
&amp;ELECTRONS
&nbsp; conv_thr = 1.0d-8
&nbsp; mixing_beta = 0.7d0
/
&amp;IONS
/
&amp;CELL
&nbsp; cell_dynamics&nbsp; = "bfgs"
&nbsp; press&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =&nbsp; 2.70000e+00
&nbsp; press_conv_thr =0.1
/
ATOMIC_SPECIES
&nbsp; Ta 180.9479 Ta.UPF
&nbsp; Pb 207.2 Pb.UPF
&nbsp; Se 78.96 Se.UPF
CELL_PARAMETERS (angstrom)
&nbsp; &nbsp;3.4834700000&nbsp; 0.0000000000&nbsp; 0.0000000000
&nbsp; -1.7417350000&nbsp; 3.0167735133&nbsp; 0.0000000000
&nbsp; &nbsp;0.0000000000&nbsp; 0.0000000000&nbsp; 9.4755300000
ATOMIC_POSITIONS (crystal)
&nbsp; Pb&nbsp; 0.0000000000&nbsp; 0.0000000000&nbsp; 0.0000000000
&nbsp; Se&nbsp; 0.0000000000&nbsp; 0.0000000000&nbsp; 0.3246710000
&nbsp; Ta&nbsp; 0.3333330000&nbsp; 0.6666670000&nbsp; 0.5000000000
&nbsp; Se&nbsp; 0.0000000000&nbsp; 0.0000000000&nbsp; 0.6753290000
K_POINTS {automatic}
&nbsp; 15 15 5 0 0 0


In relax.in, press=3.0kbar. But after pw.x is done, relax.out show that total 
stress&nbsp; (Ry/bohr**3)&nbsp; (kbar)&nbsp; &nbsp; &nbsp;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


....


&nbsp; &nbsp; &nbsp;Computing stress (Cartesian axis) and pressure


&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; total&nbsp; &nbsp;stress&nbsp; 
(Ry/bohr**3)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;(kbar)&nbsp; &nbsp; &nbsp;P=&nbsp; &nbsp; &nbsp; &nbsp; 2.93
&nbsp; &nbsp;0.00002030&nbsp; -0.00000000&nbsp; &nbsp;0.00000000&nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; 2.99&nbsp; &nbsp; &nbsp; &nbsp;-0.00&nbsp; &nbsp; 
&nbsp; &nbsp; 0.00
&nbsp; -0.00000000&nbsp; &nbsp;0.00002030&nbsp; -0.00000000&nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp;-0.00&nbsp; &nbsp; &nbsp; &nbsp; 2.99&nbsp; &nbsp; &nbsp; 
&nbsp;-0.00
&nbsp; -0.00000000&nbsp; &nbsp;0.00000000&nbsp; &nbsp;0.00001921&nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp;-0.00&nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; 
&nbsp; &nbsp; 2.83


&nbsp; &nbsp; &nbsp;kinetic stress (kbar)&nbsp; 26877.23&nbsp; &nbsp; &nbsp; 
0.00&nbsp; &nbsp; &nbsp; 0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; 26877.23&nbsp; &nbsp; &nbsp;-0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; &nbsp; 0.00&nbsp; 26796.57


&nbsp; &nbsp; &nbsp;local&nbsp; &nbsp;stress (kbar)-103340.53&nbsp; &nbsp; 
&nbsp; 0.03&nbsp; &nbsp; &nbsp; 0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.03-103340.50&nbsp; &nbsp; &nbsp; 0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; &nbsp; 0.00&nbsp; 89394.48


&nbsp; &nbsp; &nbsp;nonloc. stress (kbar)&nbsp; &nbsp;7797.15&nbsp; &nbsp; 
&nbsp; 0.00&nbsp; &nbsp; &nbsp; 0.00
--
&nbsp; &nbsp; &nbsp;Computing stress (Cartesian axis) and pressure


&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; total&nbsp; &nbsp;stress&nbsp; 
(Ry/bohr**3)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;(kbar)&nbsp; &nbsp; &nbsp;P=&nbsp; &nbsp; &nbsp; &nbsp; 2.96
&nbsp; &nbsp;0.00002009&nbsp; -0.00000000&nbsp; &nbsp;0.00000000&nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; 2.96&nbsp; &nbsp; &nbsp; &nbsp;-0.00&nbsp; &nbsp; 
&nbsp; &nbsp; 0.00
&nbsp; -0.00000000&nbsp; &nbsp;0.00002009&nbsp; -0.00000000&nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp;-0.00&nbsp; &nbsp; &nbsp; &nbsp; 2.96&nbsp; &nbsp; &nbsp; 
&nbsp;-0.00
&nbsp; &nbsp;0.00000000&nbsp; -0.00000000&nbsp; &nbsp;0.00002028&nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; &nbsp; &nbsp;-0.00&nbsp; &nbsp; 
&nbsp; &nbsp; 2.98


&nbsp; &nbsp; &nbsp;kinetic stress (kbar)&nbsp; 26879.49&nbsp; &nbsp; &nbsp; 
0.00&nbsp; &nbsp; &nbsp; 0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; 26879.49&nbsp; &nbsp; &nbsp;-0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; &nbsp;-0.00&nbsp; 26798.86


&nbsp; &nbsp; &nbsp;local&nbsp; &nbsp;stress (kbar)-103299.75&nbsp; &nbsp; 
&nbsp; 0.03&nbsp; &nbsp; &nbsp; 0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.03-103299.72&nbsp; &nbsp; &nbsp; 0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; &nbsp; 0.00&nbsp; 89348.84


&nbsp; &nbsp; &nbsp;nonloc. stress (kbar)&nbsp; &nbsp;7797.79&nbsp; &nbsp; 
&nbsp;-0.00&nbsp; &nbsp; &nbsp; 0.00
--
&nbsp; &nbsp; &nbsp;Computing stress (Cartesian axis) and pressure


&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; total&nbsp; &nbsp;stress&nbsp; 
(Ry/bohr**3)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;(kbar)&nbsp; &nbsp; &nbsp;P=&nbsp; &nbsp; &nbsp; &nbsp;-0.83
&nbsp; -0.00000653&nbsp; -0.00000000&nbsp; -0.00000000&nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp;-0.96&nbsp; &nbsp; &nbsp; &nbsp;-0.00&nbsp; &nbsp; &nbsp; 
&nbsp;-0.00
&nbsp; &nbsp;0.00000000&nbsp; -0.00000653&nbsp; &nbsp;0.00000000&nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; &nbsp; &nbsp;-0.96&nbsp; &nbsp; 
&nbsp; &nbsp; 0.00
&nbsp; &nbsp;0.00000000&nbsp; &nbsp;0.00000000&nbsp; -0.00000384&nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; 
&nbsp; &nbsp;-0.56


&nbsp; &nbsp; &nbsp;kinetic stress (kbar)&nbsp; 26883.07&nbsp; &nbsp; &nbsp; 
0.00&nbsp; &nbsp; &nbsp;-0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; 26883.07&nbsp; &nbsp; &nbsp;-0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.00&nbsp; &nbsp; &nbsp;-0.00&nbsp; 26802.38


&nbsp; &nbsp; &nbsp;local&nbsp; &nbsp;stress (kbar)-103303.36&nbsp; &nbsp; 
&nbsp; 0.03&nbsp; &nbsp; &nbsp; 0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.03-103303.33&nbsp; &nbsp; &nbsp; 0.00
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.00&nbsp; &nbsp; &nbsp; 0.00&nbsp; 89345.22


&nbsp; &nbsp; &nbsp;nonloc. stress (kbar)&nbsp; &nbsp;7795.83&nbsp; &nbsp; 
&nbsp;-0.00&nbsp; &nbsp; &nbsp; 0.00

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[QE-users] under pressure PbTaSe2 vc-relax calculation

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