[Pw_forum] cannot bracket Ef

[Marcello Rosini]

Dear all
I got this error from a relax calculation

  %
  from efermig : error # 1
  internal error, cannot braket Ef
  %%%

I am using a smearing, thus I do not have the problem of unsufficient 
number of bands.
The program makes a number of relaxations cycles and then stops.
I did not find anything useful from the older post in the forum.

Here find the input and the output
http://cdm.unimo.it/home/fisica/rosini.marcello/pwerror.tgz

Any suggestion?
thanks
Marcello

-- 

   Dipartimento di Fisica, Universit? di Modena e Reggio Emilia
   and S3 National Research Centre of CNR-INFM
   via campi 213/a - 41125 Modena - Italy
   tel:   +39 059.205.5067
   email: marcello.rosini at unimore.it

   www.nanomodelling.unimore.it

[Pw_forum] vc-relax bug?

[Marcello Rosini]

Hallo everybody
I am using pw.x version 4.1 and I noticed a very strange behaviour when 
performing vc-relax calculation. I have done many tests, and I have 
reduced to the simplest case possible wich I illustrate here:

InAs fcc lattice:
* the lattice parameter scan and the murnaghan fit lead me to 11.177au 
lattice constant with total energy -16.91675895 Ry
*starting from 11.177 fcc lattice I perform a vc-relax, and I find a new 
unit cell with ~0.98% smaller lattice constant. All the symmetries are 
preseved and the InAs distance is still (1/4,1/4,1/4) of the new lattice 
parameter. Total energy is now -16.91886930 Ry
*I run a new scf calculation with the new lattice parameters and now I 
get Etot=-16.91485951... obviously higher, as it was or the murnaghnan 
calculation.

the question is:
is there something wrong in the vc-relax procedure? (you can find my 
input in the following)

thank you
Marcello

---


calculation = 'vc-relax'
restart_mode='from_scratch',
nstep=100,
pseudo_dir = '~/AB_INITIO/PSEUDO/LDA',
outdir='./'
etot_conv_thr=1.0e-7,
forc_conv_thr=1.0e-5,
/

  ibrav=2,
  celldm(1)=11.177,
  nat=2,
  ntyp=2,
  ecutwfc =15,
/

electron_maxstep = 300,
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7 
conv_thr =  1.0e-8,
/

ion_dynamics='bfgs',
/

cell_dynamics='bfgs',
/
ATOMIC_SPECIES
In   114.818   in.cpi.UPF
As   74.922   As.pz-bhs.UPF
ATOMIC_POSITIONS
In  0.00 0.00 0.00
As  0.25 0.25 0.25
K_POINTS automatic
6 6 6 1 1 1


-- 

  Dipartimento di Fisica, Universit? di Modena e Reggio Emilia
  and S3 National Research Centre of CNR-INFM
  via campi 213/a - 41125 Modena - Italy
  tel:   +39 059.205.5067
  email: marcello.rosini at unimore.it

  www.nanomodelling.unimore.it

[Pw_forum] error in atomic coordinates

[Marcello Rosini]

hallo everybody
I launched a calculation wit pw.x 4.1 and I got the following error

 %%
 task # 0
 from card_atomic_positions : error # 1
 Error while parsing atomic position card.
 %%

while launching with version 4.0.5 is not present.
I see that there are some modifications in file modules/read_cards.f90, 
but I didn't manage to find out where the problem comes from
anyway I launched with 4.0.5, copy the initial coordinate of the 
output file into the input, and now the 4.1 runs fine.
Any suggestion?

please find here the original and the modified input files
http://cdm.unimo.it/home/fisica/rosini.marcello/inputs.txt

many thanks,
Marcello

-- 

  Dipartimento di Fisica, Universit? di Modena e Reggio Emilia
  and S3 National Research Centre of CNR-INFM
  via campi 213/a - 41125 Modena - Italy
  tel:   +39 059.205.5067
  email: marcello.rosini at unimore.it

  www.nanomodelling.unimore.it

[Pw_forum] vc_relax problem

[Marcello Rosini]

Hallo everybody
I am performing a variable cell relaxaion with pw.x 4.1. In particular I 
put the keyword cell_dofree='z', since I want to relax only the z axis 
(there is vacuum along the other two directions). It seems to me that 
the program does not care for this constraint and relaxes all the cell 
parameters.
Moreover, at the end the end the job exits with this error:

 %%
 from scale_h : error # 1
 Not enough space allocated for radial FFT: try restarting with a larger 
cell_factor.
 %%

Am I wrong in setting up the calculation or is it a problem with pw.x?
any help is greatly appreciated.
You can find my input and output here:
http://cdm.unimo.it/home/fisica/rosini.marcello/relax_inout.txt

Many thanks in advance,
Marcello

-- 

  Dipartimento di Fisica, Universit? di Modena e Reggio Emilia
  and S3 National Research Centre of CNR-INFM
  via campi 213/a - 41125 Modena - Italy
  tel:   +39 059.205.5067
  email: marcello.rosini at unimore.it

  www.nanomodelling.unimore.it

[Pw_forum] symmetry operations

[Marcello Rosini]

Hallo everybody,
I noticed this apparent inconsistency with pw.x: when I start a relax 
calculation the output says
6 symmetry operations and point group C_3v
when restarting the same calculation, the output says
2 symmetry operations and point group C_s
How can it be possible?
Thanks for help
Marcello

-- 

  Dipartimento di Fisica, Universit? di Modena e Reggio Emilia
  and S3 National Research Centre of CNR-INFM
  via campi 213/a - 41125 Modena - Italy
  tel:   +39 059.205.5067
  email: marcello.rosini at unimore.it

  www.nanomodelling.unimore.it

[Pw_forum] average potential

[Marcello Rosini]

Hallo everybody

I am now extracting the average potential from some structures... The 
procedure used is the following:

I run pw.x, then I run pp.x with plot_num=1 and plot_num=2, finally 
average.x, with the sum of the two files obtained from pp.x

Here the questions:
1. In pp.x, what is the V_bare?
2. when summing and averaging the total local potential I expect to find 
a zero average. This does not happen, is my procedure wrong?
3. Is pw.x able to print somewhere the total local potential in k-space, 
V(G)? how should I do?
4. Is it true for pw.x V(G=0)=0?

I am trying to find some answer by reading the source code, but any help 
will be greatly appreciated.

Thanks
Marcello

-- 

  Dipartimento di Fisica, Universit? di Modena e Reggio Emilia
  and S3 National Research Centre of CNR-INFM
  via campi 213/a - 41125 Modena - Italy
  tel:   +39 059.205.5067
  email: marcello.rosini at unimore.it

  www.nanomodelling.unimore.it

[Pw_forum] "charge is wrong" error in semiconductor slab calculation

[Marcello Rosini]

The problem is that the bottom surface should mimic the infinite bulk 
and saturating with pseudoH is the best way to achieve this purpose.
I suggest you to saturate also the top surface with pseudoH, this will 
made the system recover the right number of electrons.
Marcello

pw_forum-request at pwscf.org wrote:
> Today's Topics:
>
>1. Re: "charge is wrong" error in semiconductor slab   calculation
>   (J. J. Ramsey)
>
>
> --
>
> Message: 1
> Date: Wed, 3 Dec 2008 08:02:47 -0800 (PST)
> From: "J. J. Ramsey" 
> Subject: Re: [Pw_forum] "charge is wrong" error in semiconductor slab
>   calculation
> To: pw_forum at pwscf.org
> Message-ID: <795126.3150.qm at web50905.mail.re2.yahoo.com>
> Content-Type: text/plain; charset=us-ascii
>
> - Original Message 
>
>   
>> From: Eyvaz Isaev 
>> To: PWSCF Forum 
>> Sent: Wednesday, December 3, 2008 10:33:21 AM
>> Subject: Re: [Pw_forum] "charge is wrong" error in semiconductor slab 
>> calculation
>>
>> Hi, 
>>
>> The simplest way is looking at scf-output file, find a line like this
>>
>> number of electrons = 26.00
>>
>> and then you could ask yourself why I have 34.5 electrons.
>> 
>
> The output file reads
>
> number of electrons   =34.50
>
> so I'm fine there. Each Ga and In atom contributes 3 electrons, each As atom 
> contributes 5, and each pseudohydrogen contributes 1.25, and if you do the 
> math, you get 34.5 electrons. My main concern is that I'm doing something 
> naive with the pseudohydrogens.
>
>
>
>   
>
>
> --
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 18, Issue 6
> ***
>   

[Pw_forum] XCRYSDEN problem readinf PW4 output

[Marcello Rosini]

Hi everybody,
I had a problem with xcrysden when reading the output of a pw 4.* 
relaxation. The problem is that in the output also the fixed flags of 
the atom coordinates are present, while it was not so in the previous 
versions.
I modified few lines in the source code, in order to make xcrysden able 
to work in this case.
You can find the modified code here:
http://cdm.unimo.it/home/fisica/rosini.marcello/scr.tar.gz

One you have installed xcrysden, extract the modified files in the 
directory "scripts" of the xcrysden root directory and it should work.

Marcello

[Pw_forum] charge is wrong

[Marcello Rosini]

I put here
http://cdm.unimo.it/home/fisica/rosini.marcello/job.tar.gz
the complete job and the ppfiles
The job was running on the CINECA linux cluster using version 3.1 of
espresso
Thanks
-- 

*Dr. ROSINI MARCELLO*
rosini.marcello at unimo.it 
---
dipartimento di fisica 
Universit? degli studi di Modena e Reggio Emilia

via campi 213/a, 41100 Modena, Italy
tel +39 059 2055292  -  fax +39 059 2055616




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[Pw_forum] charge is wrong

[Marcello Rosini]

Hi,
I'm new to pwscf, my program stops this way:

>  WARNING: integrated charge=   299.29664324, expected=   300.
>
> %%
> from electrons : error # 1
> charge is wrong
> %%

Can someone help me? I' didn't find the answer in the forum...
Thank you
Marcello

In the following my input file:

 
calculation = 'scf'
restart_mode='from_scratch',
verbosity='default',
prefix='c2.4x4',
nstep=1,
pseudo_dir = '../../../PSEUDO/',
outdir='./'
etot_conv_thr=1.0e-7,
forc_conv_thr=1.0e-5,
 /
 
  ibrav=0,
  celldm(1)=10.65,
  nat=86,
  ntyp=3,
  ecutwfc =18.0,
 /
 
electron_maxstep = 300,
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.55
conv_thr =  1.0d-8,
startingpot='atomic',
 /
ATOMIC_SPECIES
 As   74.922As.TM.UPF
 Ga   69.72 Ga_hamlu.fhi.UPF
 hn   1.008 hn.UPF
CELL_PARAMETERS
  2. 0. 0.
  0. 2. 0.
  0. 0. 4.5
ATOMIC_POSITIONS
Ga   0.25000   0.25000  -0.25000 0 0 0
Ga   1.25000   0.25000  -0.25000 0 0 0
Ga .
..
K_POINTS automatic
4 4 1 1 1 0
EOF
-- 

*Dr. ROSINI MARCELLO*
rosini.marcello at unimo.it 
---
dipartimento di fisica 
Universit? degli studi di Modena e Reggio Emilia

via campi 213/a, 41100 Modena, Italy
tel +39 059 2055292  -  fax +39 059 2055616




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