[Pw_forum] Can pwscf calculate the structure of charged slab ?
taoohee
taoohee at gmail.com
Thu May 12 03:18:14 CEST 2011
Dear pwscf users,
I wonder if pwscf is capable of calculating the equilibrium structure of charged system, e.g., charged 2D slab. As I know VASP is unable to calculate the energe of charged slab, what about pwscf?
Thanks!
2011-05-12
taoohee
发件人： swapnil chandratre
发送时间： 2011-05-12 05:20:52
收件人： PWSCF Forum
抄送：
主题： [Pw_forum] Strained Graphene Nanoribbon
Hi,
I have prepared input file for strained Graphene Nanoribbon, I am to get it relaxed. But I receive the following error:
from davcio : error # 10error while writing to file
I am using an orthorombic supercell with periodicity of the ribbon in z direction. I have tried to make sure the error is not because of some negligence in setting the output directory. I believe I need to input celldm() with proper values, being new to QE, i am trying to install XCrysden as well to figure out that part, but I was wondering if anyone can suggest the error in the file or possibly suggest the values of celldm that I should used.
The input file is
&control
calculation = 'relax'
restart_mode = 'from_scratch'
pseudo_dir = '/home/s/schandratre/Espresso/pseudo'
outdir = '/home/s/schandratre/Espresso/strained74'
/
&system
ibrav = 8
a = 10.000000
b = 27.903500
c = 17.391306
nat=128
ntyp=2
ecutwfc=50.0
ecutrho = 450.0
occupations = 'smearing'
degauss=0.02
smearing = 'gaussian',
/
&electrons
conv_thr = 1.0d-6,
mixing_beta=0.3,
/
&ions
ion_dynamics='damp'
pot_extrapolation='second_order'
wfc_extrapolation='second_order'
/
ATOMIC_SPECIES
C 12.0000 C.pz-rrkjus.UPF
H 1.00000 H.pz-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 5.000000e+00 5.953494e+00 2.898550e+00
C 5.000000e+00 7.183995e+00 3.623188e+00
C 5.000000e+00 5.953494e+00 1.449275e+00
C 5.000000e+00 8.414496e+00 2.898550e+00
C 5.000000e+00 9.644997e+00 3.623188e+00
C 5.000000e+00 7.183995e+00 7.246375e-01
C 5.000000e+00 8.414496e+00 1.449275e+00
C 5.000000e+00 1.087550e+01 2.898550e+00
C 5.000000e+00 1.210600e+01 3.623188e+00
C 5.000000e+00 9.644997e+00 7.246375e-01
C 5.000000e+00 1.087550e+01 1.449275e+00
C 5.000000e+00 1.333650e+01 2.898550e+00
C 5.000000e+00 1.456700e+01 3.623188e+00
C 5.000000e+00 1.210600e+01 7.246375e-01
C 5.000000e+00 1.333650e+01 1.449275e+00
C 5.000000e+00 1.579750e+01 2.898550e+00
C 5.000000e+00 1.702800e+01 3.623188e+00
C 5.000000e+00 1.456700e+01 7.246375e-01
C 5.000000e+00 1.579750e+01 1.449275e+00
C 5.000000e+00 1.825850e+01 2.898550e+00
C 5.000000e+00 1.948900e+01 3.623188e+00
C 5.000000e+00 1.702800e+01 7.246375e-01
C 5.000000e+00 1.825850e+01 1.449275e+00
C 5.000000e+00 2.071950e+01 2.898550e+00
C 5.000000e+00 2.195001e+01 3.623188e+00
C 5.000000e+00 1.948900e+01 7.246375e-01
C 5.000000e+00 2.071950e+01 1.449275e+00
C 5.000000e+00 2.195001e+01 7.246375e-01
H 5.000000e+00 5.000000e+00 3.460059e+00
H 5.000000e+00 5.000000e+00 8.877659e-01
H 5.000000e+00 2.290350e+01 3.061678e+00
H 5.000000e+00 2.290350e+01 1.286147e+00
C 5.000000e+00 5.953494e+00 7.246375e+00
C 5.000000e+00 7.183995e+00 7.971013e+00
C 5.000000e+00 5.953494e+00 5.797100e+00
C 5.000000e+00 8.414496e+00 7.246375e+00
C 5.000000e+00 9.644997e+00 7.971013e+00
C 5.000000e+00 7.183995e+00 5.072463e+00
C 5.000000e+00 8.414496e+00 5.797100e+00
C 5.000000e+00 1.087550e+01 7.246375e+00
C 5.000000e+00 1.210600e+01 7.971013e+00
C 5.000000e+00 9.644997e+00 5.072463e+00
C 5.000000e+00 1.087550e+01 5.797100e+00
C 5.000000e+00 1.333650e+01 7.246375e+00
C 5.000000e+00 1.456700e+01 7.971013e+00
C 5.000000e+00 1.210600e+01 5.072463e+00
C 5.000000e+00 1.333650e+01 5.797100e+00
C 5.000000e+00 1.579750e+01 7.246375e+00
C 5.000000e+00 1.702800e+01 7.971013e+00
C 5.000000e+00 1.456700e+01 5.072463e+00
C 5.000000e+00 1.579750e+01 5.797100e+00
C 5.000000e+00 1.825850e+01 7.246375e+00
C 5.000000e+00 1.948900e+01 7.971013e+00
C 5.000000e+00 1.702800e+01 5.072463e+00
C 5.000000e+00 1.825850e+01 5.797100e+00
C 5.000000e+00 2.071950e+01 7.246375e+00
C 5.000000e+00 2.195001e+01 7.971013e+00
C 5.000000e+00 1.948900e+01 5.072463e+00
C 5.000000e+00 2.071950e+01 5.797100e+00
C 5.000000e+00 2.195001e+01 5.072463e+00
H 5.000000e+00 5.000000e+00 7.807884e+00
H 5.000000e+00 5.000000e+00 5.235591e+00
H 5.000000e+00 2.290350e+01 7.409503e+00
H 5.000000e+00 2.290350e+01 5.633972e+00
C 5.000000e+00 5.953494e+00 1.159420e+01
C 5.000000e+00 7.183995e+00 1.231884e+01
C 5.000000e+00 5.953494e+00 1.014493e+01
C 5.000000e+00 8.414496e+00 1.159420e+01
C 5.000000e+00 9.644997e+00 1.231884e+01
C 5.000000e+00 7.183995e+00 9.420288e+00
C 5.000000e+00 8.414496e+00 1.014493e+01
C 5.000000e+00 1.087550e+01 1.159420e+01
C 5.000000e+00 1.210600e+01 1.231884e+01
C 5.000000e+00 9.644997e+00 9.420288e+00
C 5.000000e+00 1.087550e+01 1.014493e+01
C 5.000000e+00 1.333650e+01 1.159420e+01
C 5.000000e+00 1.456700e+01 1.231884e+01
C 5.000000e+00 1.210600e+01 9.420288e+00
C 5.000000e+00 1.333650e+01 1.014493e+01
C 5.000000e+00 1.579750e+01 1.159420e+01
C 5.000000e+00 1.702800e+01 1.231884e+01
C 5.000000e+00 1.456700e+01 9.420288e+00
C 5.000000e+00 1.579750e+01 1.014493e+01
C 5.000000e+00 1.825850e+01 1.159420e+01
C 5.000000e+00 1.948900e+01 1.231884e+01
C 5.000000e+00 1.702800e+01 9.420288e+00
C 5.000000e+00 1.825850e+01 1.014493e+01
C 5.000000e+00 2.071950e+01 1.159420e+01
C 5.000000e+00 2.195001e+01 1.231884e+01
C 5.000000e+00 1.948900e+01 9.420288e+00
C 5.000000e+00 2.071950e+01 1.014493e+01
C 5.000000e+00 2.195001e+01 9.420288e+00
H 5.000000e+00 5.000000e+00 1.215571e+01
H 5.000000e+00 5.000000e+00 9.583416e+00
H 5.000000e+00 2.290350e+01 1.175733e+01
H 5.000000e+00 2.290350e+01 9.981797e+00
C 5.000000e+00 5.953494e+00 1.594203e+01
C 5.000000e+00 7.183995e+00 1.666666e+01
C 5.000000e+00 5.953494e+00 1.449275e+01
C 5.000000e+00 8.414496e+00 1.594203e+01
C 5.000000e+00 9.644997e+00 1.666666e+01
C 5.000000e+00 7.183995e+00 1.376811e+01
C 5.000000e+00 8.414496e+00 1.449275e+01
C 5.000000e+00 1.087550e+01 1.594203e+01
C 5.000000e+00 1.210600e+01 1.666666e+01
C 5.000000e+00 9.644997e+00 1.376811e+01
C 5.000000e+00 1.087550e+01 1.449275e+01
C 5.000000e+00 1.333650e+01 1.594203e+01
C 5.000000e+00 1.456700e+01 1.666666e+01
C 5.000000e+00 1.210600e+01 1.376811e+01
C 5.000000e+00 1.333650e+01 1.449275e+01
C 5.000000e+00 1.579750e+01 1.594203e+01
C 5.000000e+00 1.702800e+01 1.666666e+01
C 5.000000e+00 1.456700e+01 1.376811e+01
C 5.000000e+00 1.579750e+01 1.449275e+01
C 5.000000e+00 1.825850e+01 1.594203e+01
C 5.000000e+00 1.948900e+01 1.666666e+01
C 5.000000e+00 1.702800e+01 1.376811e+01
C 5.000000e+00 1.825850e+01 1.449275e+01
C 5.000000e+00 2.071950e+01 1.594203e+01
C 5.000000e+00 2.195001e+01 1.666666e+01
C 5.000000e+00 1.948900e+01 1.376811e+01
C 5.000000e+00 2.071950e+01 1.449275e+01
C 5.000000e+00 2.195001e+01 1.376811e+01
H 5.000000e+00 5.000000e+00 1.650353e+01
H 5.000000e+00 5.000000e+00 1.393124e+01
H 5.000000e+00 2.290350e+01 1.610515e+01
H 5.000000e+00 2.290350e+01 1.432962e+01
K_POINTS {automatic}
1 1 100 0 0 0
--
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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