Re: [QE-users] electric field

[Stefano Baroni]

Not sure, but it seems to me that “occupations=‘fixed’” makes the code assume 
that the system is an insulator, so that it does not search any Fermi energy. 
That keyword is somewhat clashing with the “degauss” and “smearing” keywords. 
Do not know exactly what the code does in this case, but there is something you 
have to clean up in your input file and, possibly, in your understanding of the 
code. Also, we usually love to see the name and affiliation of those who post 
to this forum. Best wishes — Stefano B

> On 15 Sep 2018, at 01:21, Sabike Ghasemi  wrote:
> 
> hello
> i want to apply electric field to bilayer graphene. i am confused why do not 
> have my output fermi energy?
> input is :
> 
>  
>  calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
>   wf_collect = .true. ,
>   outdir = './out' ,
>   wfcdir = './out' ,
>   pseudo_dir = './' ,
>verbosity = 'high' ,
>etot_conv_thr = 1.0D-6 ,
>forc_conv_thr = 1.0D-2 ,
>  tstress = .true. ,
> tprnfor = .true. ,
>  lelfield=.true., 
>  nberrycyc=3 ,
>  gdir=3 , 
> nppstr=1 ,
>  /
>  
>ibrav = 4,
>celldm(1) = 4.511848446,
>celldm(3) = 9.462870616,
>  nat = 4,
> ntyp = 1,
>  ecutwfc = 30 ,
>  ecutrho = 180 ,
>input_dft = 'vdW-DF' ,
>  occupations = 'fixed' ,
>  degauss = 0.02 ,
> smearing = 'methfessel-paxton' , 
> 
>  /
>  
> electron_maxstep = 200,
> conv_thr = 1.0D-6 ,
>  startingwfc = 'atomic+random' ,
>  mixing_beta = 0.3 ,
>   diagonalization = 'cg' ,
> efield_cart(1) = 0.d0,
>   efield_cart(2) = 0.d0,
>   efield_cart(3) = 0.019447d0,
>   /
> 
> ATOMIC_SPECIES
> C   12.0  C.blyp-mt.UPF 
> ATOMIC_POSITIONS (crystal)
> C0.0   0.0   0.572649573
> C1.0   0.0   0.572649573
> C0.0   0.0   0.427350427
> C1.0   0.0   0.427350427 
> K_POINTS automatic 
>   12 12 1   0 0 0 
> 
> please help me.
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— 
Stefano Baroni - Trieste —  http://stefano.baroni.me 
 




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[QE-users] Keep the symmetry during a calculation

[Carina Backtorp]

Dear all,


I have a question about symmetry and ibrav.

I have used BURAI to generate an input file for a vc-relax  calculation.

It got ibrav =1 (cubic),  which I also expected. Everything went fine and the 
calculation got started and running.

After a week or so, I decided to check the latest coordinates from the output 
file, and opened it in XCrySDen.

I don't know if you can check the symmetry in XCrySDen (please tell me how in 
that case), so I just used it in order to open the file and save it as a 
xsf-file. As BURAI can not read xsf-files, I used VESTA to open it (checked the 
symmetry which was Triclinic (ibrav=14) !) and saved it as a cif-file which 
could be opened in BURAI, and it was identified as Orthorhombic P( ibrav =8).


Questions:

1) When doing an vc-relax calculation in espresso, I expected that once the 
symmetry was given (ibrav=1) espresso should keep the symmetry during all the 
calculation. It seems to me that it is not the case. Is that correct? I use 
version 5.2.
2) If so, is there a way to do what I want? Keep the symmetry, and get a final 
structure that i still in the cubic form?

Kind regards,
Carina

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[QE-users] Error in nscf calculation

[Mirwaiz Rahaman]

Hi.
I am trying to run nscf calculation of InAs monolayer slab but it is
showing that "
 Error in routine c_bands (1):
 too many bands are not converged"
Here is my input file for nscf

calculation  = "nscf"
max_seconds  =  8.64000e+04
prefix   = 'InAs.fixed.mono',
pseudo_dir   = ' /home/abinitio/qe-6.1.0/pseudo',
outdir   = '/home/abinitio/output/',
restart_mode = "from_scratch"

/


a   =  1.74839e+01
c   =  2.08922e+01
degauss =  1.0e-02
ecutrho =  3.0e+02
ecutwfc =  3.0e+01
ibrav   = 4
nat = 32
nbnd= 52
ntyp= 2
occupations = "fixed"
smearing= "gaussian"

/

conv_thr =  1.0e-06
diagonalization  = "david"
electron_maxstep = 200
mixing_beta  =  7.0e-01
startingpot  = "atomic"
startingwfc  = "atomic+random"

/

K_POINTS {automatic}
 12  12  12  0 0 0

ATOMIC_SPECIES
In114.81800  In.pbesol-dn-rrkjus_psl.0.2.2.UPF
As 74.92160  As.pbesol-n-rrkjus_psl.0.2.UPF

ATOMIC_POSITIONS {angstrom}
In -2.185482   3.785367  10.892219
In  2.185482   3.785367  10.892219
In  0.00   0.00  10.892219
In  4.370965   0.00  10.892219
As  2.185482   1.261789  10.00  0 0 0
As  6.556447   1.261789  10.00  0 0 0
As  0.00   5.047155  10.00  0 0 0
As  4.370965   5.047155  10.00  0 0 0
In -6.556447  11.356100  10.892219
In -2.185482  11.356100  10.892219
In -4.370965   7.570733  10.892219
In  0.00   7.570733  10.892219
As -2.185482   8.832522  10.00  0 0 0
As  2.185482   8.832522  10.00  0 0 0
As -4.370965  12.617889  10.00  0 0 0
As  0.00  12.617889  10.00  0 0 0
In  6.556447   3.785367  10.892219
In 10.927412   3.785367  10.892219
In  8.741930   0.00  10.892219
In 13.112895   0.00  10.892219
As 10.927412   1.261789  10.00  0 0 0
As 15.298377   1.261789  10.00  0 0 0
As  8.741930   5.047155  10.00  0 0 0
As 13.112895   5.047155  10.00  0 0 0
In  2.185482  11.356100  10.892219
In  6.556447  11.356100  10.892219
In  4.370965   7.570733  10.892219
In  8.741930   7.570733  10.892219
As  6.556447   8.832522  10.00  0 0 0
As 10.927412   8.832522  10.00  0 0 0
As  4.370965  12.617889  10.00  0 0 0
As  8.741930  12.617889  10.00  0 0 0
--end---
the output file ends with the following message
" Band Structure Calculation
 Davidson diagonalization with overlap

 %%
 Error in routine c_bands (1):
 too many bands are not converged
 %%

 stopping ..."

kindly help
-- 
*Mirwaiz Rahaman*
*Semiconductor Lab*
*Materials Science Centre*
*IIT Kharagpur*
*W.B. 721302*
*mob:- 9038537914*
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Re: [QE-users] Error in nscf calculation

[Pietro Delugas]

Hellostartingpot for nscf calculation should be set to 'file' or just left unspecifiedIl 15 set 2018 7:59 PM, Mirwaiz Rahaman  ha scritto:Hi.I am trying to run nscf calculation of InAs monolayer slab but it is showing that " Error in routine c_bands (1): too many bands are not converged"Here is my input file for nscf     calculation  = "nscf"    max_seconds  =  8.64000e+04    prefix   = 'InAs.fixed.mono',    pseudo_dir   = ' /home/abinitio/qe-6.1.0/pseudo',    outdir   = '/home/abinitio/output/',    restart_mode = "from_scratch"    /    a   =  1.74839e+01    c   =  2.08922e+01    degauss =  1.0e-02    ecutrho =  3.0e+02    ecutwfc =  3.0e+01    ibrav   = 4    nat = 32    nbnd    = 52    ntyp    = 2    occupations = "fixed"    smearing    = "gaussian"/    conv_thr =  1.0e-06    diagonalization  = "david"    electron_maxstep = 200    mixing_beta  =  7.0e-01    startingpot  = "atomic"    startingwfc  = "atomic+random"/K_POINTS {automatic} 12  12  12  0 0 0ATOMIC_SPECIESIn    114.81800  In.pbesol-dn-rrkjus_psl.0.2.2.UPFAs 74.92160  As.pbesol-n-rrkjus_psl.0.2.UPFATOMIC_POSITIONS {angstrom}In -2.185482   3.785367  10.892219In  2.185482   3.785367  10.892219In  0.00   0.00  10.892219In  4.370965   0.00  10.892219As  2.185482   1.261789  10.00  0 0 0As  6.556447   1.261789  10.00  0 0 0As  0.00   5.047155  10.00  0 0 0As  4.370965   5.047155  10.00  0 0 0In -6.556447  11.356100  10.892219In -2.185482  11.356100  10.892219In -4.370965   7.570733  10.892219In  0.00   7.570733  10.892219As -2.185482   8.832522  10.00  0 0 0As  2.185482   8.832522  10.00  0 0 0As -4.370965  12.617889  10.00  0 0 0As  0.00  12.617889  10.00  0 0 0In  6.556447   3.785367  10.892219In 10.927412   3.785367  10.892219In  8.741930   0.00  10.892219In 13.112895   0.00  10.892219As 10.927412   1.261789  10.00  0 0 0As 15.298377   1.261789  10.00  0 0 0As  8.741930   5.047155  10.00  0 0 0As 13.112895   5.047155  10.00  0 0 0In  2.185482  11.356100  10.892219In  6.556447  11.356100  10.892219In  4.370965   7.570733  10.892219In  8.741930   7.570733  10.892219As  6.556447   8.832522  10.00  0 0 0As 10.927412   8.832522  10.00  0 0 0As  4.370965  12.617889  10.00  0 0 0As  8.741930  12.617889  10.00  0 0 0--end---the output file ends with the following message" Band Structure Calculation Davidson diagonalization with overlap %% Error in routine c_bands (1): too many bands are not converged %% stopping ..."kindly help-- Mirwaiz RahamanSemiconductor LabMaterials Science CentreIIT KharagpurW.B. 721302mob:- 9038537914
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