[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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