date:20190216

[QE-users] FeS

2019-02-16 Thread Mahsa Soltani


Hi
Thanks for helping
I’m searching for tetragonal FeS inputs for nanosheet
How can i reach it
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[QE-users] Tetragonal

2019-02-16 Thread Mahsa Soltani

Hi
Thanks for helping 
What is the formula of tetragonal atomic possition?

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[QE-users] FeS

2019-02-16 Thread Mahsa Soltani



Hi
Thanks dor helpin
I want retragonal FeS atomic possition 
Would you help me?
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[QE-users] PHONON: no convergence in scf

2019-02-16 Thread Fabrizio Cossu

Dear Quantum ESPRESSO users,
I'm trying to compute the phonon dispersion of bulk and single layer NbSe2.
While I succeed for the single layer, I fail for the bulk. I have read
previous posts about this issue and tried to reduce alpha_mix, but the
non-convergence just moves from one mode to another.
   Following the recipe from a ICTP school in March 2018
,
I'm using the inputs in attachment (up to where it fails, anyway). For the
single layer, which is successful, I have never obtained this problem (with
or without vdW corrections, even without the assume_isolated = '2D'
prescription, and with any k-mesh and q-mesh used so far).
   I tried several setups also for the bulk, with the following behaviour:

   no convergence in the bulk for k-mesh 45x45x5, q-mesh 15x15x1 or 9x9x3,
   convergence in the bulk for k-mesh 9x9x5, q-mesh 3x3x1 (only 3 points).

   I understand that a system can be far from convergence, but why does
this work for its 2D allotrope, and why does it work when I use a coarser
grid (without even adjusting the broadening, btw)? More important, what can
I do in order to obtain convergence? This system has been already
investigated in the bulk, at least in Phys Rev B 80 241108
 and a
more recent PRB
 (btw,
isn't the broadening a bit high in those papers, or should I increase the
broadening in my case? which goes back to the question, on why the single
layer is not affected by a small broadening ...)

   Thank you in advance for any help or comment you may have about this
issue.

   Kind regards,
   Fabrizio

-- 

*Fabrizio Cossupostdoctoral fellow at APCTP (Asia Pacific Center for
Theoretical Physics)*,
Hogil Kim Memorial Building #501
POSTECH, 67 Cheongam-Ro, Nam-Gu,
Pohang-si, Gyeongsangbuk-do,
790-784 (37673), Republic of Korea


uc-scf.in
Description: Binary data


uc-scf_fit.in
Description: Binary data


uc-elph.in
Description: Binary data
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[QE-users] FeS

2019-02-16 Thread Mahsa Soltani



Hi
Thanks for helping
I want atomic position of FeS
Would you help me?
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Re: [QE-users] CONTCAR to QE-input

2019-02-16 Thread José C . Conesa


Dear Naseem Hassan,

If you specify cell dimensions with celldm(*), the units are a.u., not 
angstroms, independently from the units (which probably should not be 
inserted in curly brackets) used in ATOMIC_POSITIONS. Note also that if 
you specify ATOMIC_POSITIONS crystal you do not need to convert the data 
from the CONTCAR coordinates. On the other hand, if you write ibrav=0 
the cell dimensions must be given with keyword CELL_PARAMETERS, not with 
celldm(*).


JC Conesa

El 16/02/2019 a las 14:53, Naseem Hassan escribió:


Dear All !

Would be grateful if somebody can help in converting VASP CONTCAR file 
to Quantum Espresso input file. I have already tried using ibrav=0 and 
ibrav=6 but getting error. I am attaching down below both CONTCAR and 
my attempted input file. Kindly point out mistake wherever possible


………

VASP input file

……..

Vasp-file

1.00

2.86569538771406580.000.0

0.002.86569539547028420.0

0.000.014.5687674940416922

**

533

Direct

0.1926926895120.193149041301 -0.0253111824898425

0.5715021387210.5713286225210.065890491135

0.0065858608850.0058345903120.1666816777950017

0.5455131319050.5442946049460.2674877725929466

0.1410205226400.1394580871780.3586520540557601

0.4490827039680.4438833411080.5110114048024905

0.0293864338170.0304123472710.640608352582

0.5077051087290.5137330718730.8222013593108685

-0.107135629075 -0.1109273906690.5146809763675351

0.49998455242556320.49998462204434150.859792830676

-0.061006705978 -0.0565162484970.8186883904105440

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

0.E+000.E+000.E+00

….

Quantum Espresso Input File

….



calculation='vc-relax'

title='zQ'

prefix='zQ'

verbosity='high'

restart_mode='from_scratch'

nstep=1000

iprint=1

tprnfor=.true.

outdir='./'

disk_io='default'

tstress=.true.

pseudo_dir = './'

wf_collect=.true.,

! forc_conv_thr=1.0d-4

! etot_conv_thr=1.0d-5

/



ibrav = 6,

celldm(1) = 3,

celldm(3)=5.2,

nat = 11,

ntyp = 3,

nspin= 2

ecutwfc = 50.0 ,

ecutrho = 250.0 ,

! input_DFT = 'PBE' ,

occupations = 'smearing' ,

degauss = 0.005 ,

smearing = 'methfessel-paxton' ,

starting_magnetization(1) = 0.1

vdw_corr='Grimme-D2'

lda_plus_u = .true.

Hubbard_U(1) = 3.0d0

/



electron_maxstep = 100,

! conv_thr = 1.0d-10 ,

mixing_mode = 'plain' ,

! mixing_beta = 0.3d0 ,

/



ion_dynamics='bfgs'

! upscale=100

/



! press_conv_thr = 0.5D0

! press = 0.D0

! cell_dynamics = 'bfgs',

! cell_dofree = '2Dxy'

! cell_factor = 1.5D0

/

ATOMIC_SPECIES

**.UPF

**.UPF

**.UPF

ATOMIC_POSITIONS{Angstrom}

**0.550.5514.200015

**1.4328681.4328680.959943

**0.000.002.428347

**1.4328611.4328603.896967

**0.400.405.225119

**1.4328331.4328327.444807

**0.080.099.712474

**1.4328501.43285211.978460

**-0.31-0.327.498268

**1.4328041.4328049.712793

**-0.17-0.1611.927280

K_POINTS automatic

5 5 1 0 0 0


Best Regards

Naseem



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--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



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[QE-users] CONTCAR to QE-input

2019-02-16 Thread Naseem Hassan

Dear All !

Would be grateful if somebody can help in converting VASP CONTCAR file to
Quantum Espresso input file. I have already tried using ibrav=0 and ibrav=6
but getting error. I am attaching down below both CONTCAR and my attempted
input file. Kindly point out mistake wherever possible

………

VASP input file

……..

Vasp-file

   1.00

 2.86569538771406580.00   0.0

 0.002.8656953954702842   0.0

 0.00   0.0   14.5687674940416922

   **   **   **

 5 3 3

Direct

  0.192692689512  0.193149041301 -0.0253111824898425

  0.571502138721  0.571328622521  0.065890491135

  0.006585860885  0.005834590312  0.1666816777950017

  0.545513131905  0.544294604946  0.2674877725929466

  0.141020522640  0.139458087178  0.3586520540557601

  0.449082703968  0.443883341108  0.5110114048024905

  0.029386433817  0.030412347271  0.640608352582

  0.507705108729  0.513733071873  0.8222013593108685

 -0.107135629075 -0.110927390669  0.5146809763675351

  0.4999845524255632  0.4999846220443415  0.859792830676

 -0.061006705978 -0.056516248497  0.8186883904105440



  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

  0.E+00  0.E+00  0.E+00

….

Quantum Espresso Input File

….



calculation='vc-relax'

title='zQ'

prefix='zQ'

verbosity='high'

restart_mode='from_scratch'

nstep=1000

iprint=1

tprnfor=.true.

outdir='./'

disk_io='default'

tstress=.true.

pseudo_dir = './'

wf_collect=.true.,

! forc_conv_thr=1.0d-4

! etot_conv_thr=1.0d-5

/



ibrav = 6,

celldm(1) = 3,

celldm(3)=  5.2,

nat = 11,

ntyp = 3,

nspin= 2

ecutwfc = 50.0 ,

ecutrho = 250.0 ,

! input_DFT = 'PBE' ,

occupations = 'smearing' ,

degauss = 0.005 ,

smearing = 'methfessel-paxton' ,

 starting_magnetization(1) = 0.1

 vdw_corr='Grimme-D2'

 lda_plus_u = .true.

 Hubbard_U(1) = 3.0d0

/



electron_maxstep = 100,

! conv_thr = 1.0d-10 ,

mixing_mode = 'plain' ,

! mixing_beta = 0.3d0 ,

/



ion_dynamics='bfgs'

! upscale=100

/



! press_conv_thr = 0.5D0

! press = 0.D0

! cell_dynamics = 'bfgs',

! cell_dofree = '2Dxy'

! cell_factor = 1.5D0

/

ATOMIC_SPECIES

**  **  **.UPF

**  **  **.UPF

**  **  **.UPF

ATOMIC_POSITIONS{Angstrom}

**0.550.55   14.200015

**1.4328681.4328680.959943

**0.000.002.428347

**1.4328611.4328603.896967

**0.400.405.225119

**1.4328331.4328327.444807

**0.080.099.712474

**1.4328501.432852   11.978460

**   -0.31   -0.327.498268

**1.4328041.4328049.712793

**   -0.17   -0.16   11.927280

K_POINTS automatic

5 5 1 0 0 0


Best Regards

Naseem
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[QE-users] FeS

[QE-users] Tetragonal

[QE-users] FeS

[QE-users] PHONON: no convergence in scf

[QE-users] FeS

Re: [QE-users] CONTCAR to QE-input

[QE-users] CONTCAR to QE-input

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