[Pw_forum] crmno4 structure is not converging

[Raj kamal]

dear QE experts below my input file is attached which is not
convergingplease suggest me how to converge this file.thanks in advance


 
 calculation = 'vc-relax' ,
   outdir = '/home/
  pseudo_dir = '/home/
  prefix = 'crmno112',
   etot_conv_thr = 1.0D-5,
   forc_conv_thr = 1.0D-4,
  tprnfor=.TRUE.
 /
 
  ibrav  = 0,
nat  = 112,
   ntyp  = 3,
ecutwfc  =30.0 ,
  ecutrho =120,
  occupations='smearing',
 smearing='gauss',
  degauss=0.02,
nspin = 2,
  starting_magnetization(1)= 0.5,
starting_magnetization(2)= 0.5,
 /
 
electron_maxstep = 500
 mixing_mode  = 'plain' ,
 mixing_beta  = 0.4,
 diagonalization  = 'cg' ,
 conv_thr = 1.0e-6,

/

 ion_dynamics = 'bfgs' ,
  /

cell_dynamics = 'bfgs',
cell_dofree = 'all'
/
ATOMIC_SPECIES
Cr   51.9961 Cr.pbe-mt_fhi.UPF
Mn   54.938049   Mn.pbe-mt_fhi.UPF
O15.9997  O.pbe-mt_fhi.UPF
CELL_PARAMETERS angstrom
 16.87400   0.0   0.0
 -0.0   8.43700   0.0
 -0.0  -0.0   8.43700
ATOMIC_POSITIONS angstrom
Mn   0.0   0.0   0.0
Mn  -0.0   4.21850   4.21850
Mn   4.21850  -0.0   4.21850
Mn   4.21850   4.21850   0.0
Mn   6.32775   2.10925   6.32775
Mn   2.10925   2.10925   2.10925
Mn   2.10925   6.32775   6.32775
Mn   6.32775   6.32775   2.10925
Cr   5.27312   5.27312   5.27313
Cr   5.27313   1.05462   1.05463
Cr   1.05462   5.27313   1.05463
Cr   1.05462   1.05462   5.27313

-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

[Dae Kwang Jun]

Correction to 2) You MUST omit the angles

On Thu, May 12, 2016 at 10:34 AM, Dae Kwang Jun  wrote:

> Dear Giovanni Cantele,
>
> You are right. Thank you very much. Also, for future reference:
>
> 1) You must specify the Wyckoff letter. I tried using all three
> coordinates without the letter. E.g.
>
> Zn0.   0.6667   0.000
> O 0.   0.6667  0.3825
>
> This yielded me the error :
>
>  from cdiaghg : error #   136
>  S matrix not positive definite
>
> 2)  You must not omit the angles of the lattice if you are using
> A,B,C,cosab, cosac,cosbc input option in 
>
> 3)  I noticed that my title is misleading. It is an error that I got, but
> I was able to correct it. I forgot to change the title before sending it
> for this error. I apologize.
> In my case, ATOMIC_SPECIES nonexistent was caused by a tab or space before
> the element. E.g.
>
>
>   Zn   2b0.0caused the error
> Zn 2b0.0does not cause the error.
>
>
> Sincerely,
>
>
> Dae Kwang Jun
>
>
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Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

[Dae Kwang Jun]

Dear Giovanni Cantele,

You are right. Thank you very much. Also, for future reference:

1) You must specify the Wyckoff letter. I tried using all three coordinates
without the letter. E.g.

Zn0.   0.6667   0.000
O 0.   0.6667  0.3825

This yielded me the error :

 from cdiaghg : error #   136
 S matrix not positive definite

2)  You must not omit the angles of the lattice if you are using
A,B,C,cosab, cosac,cosbc input option in 

3)  I noticed that my title is misleading. It is an error that I got, but I
was able to correct it. I forgot to change the title before sending it for
this error. I apologize.
In my case, ATOMIC_SPECIES nonexistent was caused by a tab or space before
the element. E.g.


  Zn   2b0.0caused the error
Zn 2b0.0does not cause the error.


Sincerely,


Dae Kwang Jun
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[Pw_forum] Fermi Surface Visualization

[Vijay Khanal]

Dear Developers and users,

As a first part of Fermi surface visualization task of Nickel, I have been
trying to do Spin polarized and non polarized calculations. But for some
reasons I don't know, the system throws me an error *"At line 77 of file
bands_FS.f90 (unit = 12, file = 'input_FS') **Fortran runtime error: Bad
integer for item 1 in list input" *

Attached are the input files. I have seen the same error with both: Spin
polarized and non polarized calculations.


Thank you for your time..


Best,
Vijay Khanal.
*Vijay Khanal*
Department of Physics
University of Nevada, Reno
Phone:(1-*775-440-7036)*


ni.scf_NSP.in
Description: Binary data


input_FS
Description: Binary data
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Re: [Pw_forum] Relativistic pseudopotential for Zr

[Pascal Boulet]

Hello,

You can find various flavors of relativistic pseudo potentials for Zr (and S) 
in the pslibrary. See 
http://www.quantum-espresso.org/pseudopotentials/pslibrary/

HTH,
Pascal


Le 11 mai 2016 à 21:23, Sohail Ahmad  a écrit :

> Dear QE users
> I wish to study spin orbit effect in ZrS2.
> Unfortunately, relativistic pseudopotential is not available for Zr on QE 
> website.
> Can we use scalar relativistic for Zr and fully relativistic for S for SOC 
> calculation?
> Can anyone provide me fully relativistic pseudopotential for Zr?
> Best Wishes
> - 
> Dr. Sohail Ahmad
> King Khalid University
> Abha, Saudi Arabia
> 
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--
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Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
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[Pw_forum] Relativistic pseudopotential for Zr

[Sohail Ahmad]

Dear QE usersI wish to study spin orbit effect in ZrS2.Unfortunately, 
relativistic pseudopotential is not available for Zr on QE website.Can we use 
scalar relativistic for Zr and fully relativistic for S for SOC calculation?Can 
anyone provide me fully relativistic pseudopotential for Zr?Best 
Wishes- 
Dr. Sohail AhmadKing Khalid UniversityAbha, Saudi 
Arabia
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[Pw_forum] [QE-GPU] Maxwell architecture

[Gunnar Palsson]

Dear all,

We have 2x NVIDIA QUADRO M5000 8 GB and 2x INTEL XEON E5-2699-V3 16 cores 
running on ubuntu 16.04. I have managed to install the binary nvidia driver, 
the NVIDIA CUDA toolkit 7.5 and compiled quantum espresso 5.4.0 successfully 
with intel MKL. I seem to have also been able to compile the QE-GPU version but 
when I try to run it, it gives the following error message:

***WARNING: unbalanced configuration (1 MPI per node, 2 GPUs per node)
*** ERROR *** something went wrong inside query_gpu_specs! (rank 0)

The configuration was:

export LIBDIRS=“/opt/intel/lib/intel64 /opt/intel/mkl/lib/intel64"
make -f Makefile.gpu distclean
cd GPU
./configure —enable-cuda —enable-parallel —with-phigemm —without-magma 
—with-gpu-arch=sm_35
cd ..
make -f Makefile.gpu pw-gpu
cd GPU/PW
./pw-gpu.x

I realized that the sm_35 is for the previous generation of cards, so I 
manually edited the make.sys and changed it to sm_53.
Recompiling with compute_50, sm_50, compute_52, sm_52 or compute_53, sm_53 did 
not make a difference.

I also manually edited the make.sys and the phigemm.inc and added:
-I/opt/intel/mkl/include -I/opt/intel/mkl/include/intel64/lp64 to IFLAGS

I had to add 
NVCCFLAGS += -D_FORCE_INLINES -ccbin=$(CC) -Xcompiler -fPIC $(COMMON_FLAGS)

to make.sys to avoid a memcpy error during compilation. I also tried without 
phigemm with no effect.

My question is: Is there a way to compile QE-GPU with the Maxwell architecture 
and if so how? I read on the forum that unfortunately the Maxwell architecture 
does not do double precision very well. Is it a prohibitive loss of precision 
if one restricts the calculations to single precision? I’m really interested in 
seeing how well these graphics cards work together with the CPUs.

Best regards and thanks in advance,
Gunnar Palsson
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Re: [Pw_forum] PDOS error

[Giuseppe Mattioli]

I used to perform projwfc.x calculations after EXX without (particular) 
problems. My last attempt has been done with v.5.2.0 anyway.
HTH
Giuseppe

On Wednesday, May 11, 2016 12:23:42 PM Paolo Giannozzi wrote:
> If this happens in a large memory run, typically it means "out of memory".
> If not: I  am not sure projected DOS is implemented for hybrid and
> Hartree-Fock calculations
> 
> On Wed, May 11, 2016 at 12:17 PM, stefano <
> 
> stefano.di-sabat...@polytechnique.edu> wrote:
> > Dear all,
> > 
> > I'm trying to plot the projected DOS of a Hartree-Fock calculation. But
> > I get the following error:
> > 
> > *** Error in `projwfc.x': malloc(): smallbin double linked list
> > corrupted: 0x02fb7590 ***
> > Program received signal SIGABRT: Process abort signal.
> > Backtrace for this error:
> > 
> > or
> > 
> > Program received signal SIGSEGV: Segmentation fault - invalid memory
> > reference.
> > 
> > What does it mean? In the case of the total dos instead I have no problem.
> > I tried to change some of the parameters but I always get an error from
> > projwfc.x.
> > 
> > 
> > Here follows the input files:
> > 
> > #!/bin/sh
> > 
> > #
> > # output in results_NiO_nm/
> > #
> > if [ ! -d results_NiO_nm ]; then
> > 
> > mkdir  results_NiO_nm
> > 
> > fi
> > 
> > # self-consistent calculation
> > cat > nio_nm.scf.in << EOF
> > 
> >   
> >   
> >  prefix='nio',
> >   
> >   /
> >   
> >   
> >  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
> >  ecutwfc = 30.0, ecutrho = 120.0,
> >  input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
> >  x_gamma_extrapolation = .TRUE.,
> >  ecutvcut=0.7,
> >  occupations='smearing', smearing='mp', degauss=0.02,
> >  nspin=1,
> >   
> >   /
> >   
> >   
> >  mixing_beta = 0.3
> >   
> >   /
> > 
> > CELL_PARAMETERS
> > 1 1 0
> > 1 0 1
> > 0 1 1
> > ATOMIC_SPECIES
> > 
> >   O1.  O.pbe-mt.UPF
> >   Ni   1.  Ni.pbe-mt_fhi.UPF
> > 
> > ATOMIC_POSITIONS crystal
> > 
> >   O  0.5 0.5 0.5
> >   Ni 0.0 0.0 0.0
> > 
> > K_POINTS automatic
> > 4 4 4 0 0 0
> > EOF
> > pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out
> > 
> > 
> > # non self-consistent calculation
> > cat > nio_nm.nscf.in << EOF
> > 
> >   
> >   
> >  calculation='nscf'
> >  prefix='nio',
> >   
> >   /
> >   
> >   
> >  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
> >  ecutwfc = 30.0, ecutrho = 120.0,
> >  occupations='smearing', smearing='mp', degauss=0.02,
> >  nspin=1,
> >   
> >   /
> >   
> >   
> >  mixing_beta = 0.3
> >   
> >   /
> > 
> > CELL_PARAMETERS
> > 1 1 0
> > 1 0 1
> > 0 1 1
> > ATOMIC_SPECIES
> > 
> >   O1.  O.pbe-rrkjus.UPF
> >   Ni   1.  Ni.pbe-nd-rrkjus.UPF
> > 
> > ATOMIC_POSITIONS crystal
> > 
> >   O  0.5 0.5 0.5
> >   Ni 0.0 0.0 0.0
> > 
> > K_POINTS automatic
> > 8 8 8 0 0 0
> > EOF
> > pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out
> > 
> > cat > nio.dos.in << EOF
> > 
> >   
> >   
> >  prefix='nio'
> >  fildos='nio.dos'
> >  degauss = 0.007d0,
> >  ngauss = 0
> >  DeltaE=0.1
> >  Emin=-10
> >  Emax=40
> >   
> >   /
> > 
> > EOF
> > dos.x < nio.dos.in > results_NiO_nm/nio.dos.out
> > 
> > 
> > cat > nio.pdos.in << EOF
> > 
> >   
> >   
> >  prefix='nio'
> >  degauss = 0.007d0,
> >  ngauss = 0
> >  DeltaE=0.1
> >  Emin=-10
> >  Emax=40
> >   
> >   /
> > 
> > EOF
> > projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out
> > 
> > mv nio.dos nio.pdos_* results_NiO_nm/
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- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.


   Giuseppe Mattioli
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10
   I 00015 - Monterotondo Stazione (RM), Italy
   Tel + 39 06 90672836 - Fax +39 06 90672316
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   ResearcherID: F-6308-2012

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Re: [Pw_forum] PDOS error

[Paolo Giannozzi]

It works for me

Paolo


On Wed, May 11, 2016 at 12:23 PM, Paolo Giannozzi 
wrote:

> If this happens in a large memory run, typically it means "out of memory".
> If not: I  am not sure projected DOS is implemented for hybrid and
> Hartree-Fock calculations
>
> On Wed, May 11, 2016 at 12:17 PM, stefano <
> stefano.di-sabat...@polytechnique.edu> wrote:
>
>> Dear all,
>>
>> I'm trying to plot the projected DOS of a Hartree-Fock calculation. But
>> I get the following error:
>>
>> *** Error in `projwfc.x': malloc(): smallbin double linked list
>> corrupted: 0x02fb7590 ***
>> Program received signal SIGABRT: Process abort signal.
>> Backtrace for this error:
>>
>> or
>>
>> Program received signal SIGSEGV: Segmentation fault - invalid memory
>> reference.
>>
>> What does it mean? In the case of the total dos instead I have no problem.
>> I tried to change some of the parameters but I always get an error from
>> projwfc.x.
>>
>>
>> Here follows the input files:
>>
>> #!/bin/sh
>> 
>> #
>> # output in results_NiO_nm/
>> #
>> if [ ! -d results_NiO_nm ]; then
>> mkdir  results_NiO_nm
>> fi
>>
>> # self-consistent calculation
>> cat > nio_nm.scf.in << EOF
>>   
>>  prefix='nio',
>>   /
>>   
>>  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
>>  ecutwfc = 30.0, ecutrho = 120.0,
>>  input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
>>  x_gamma_extrapolation = .TRUE.,
>>  ecutvcut=0.7,
>>  occupations='smearing', smearing='mp', degauss=0.02,
>>  nspin=1,
>>   /
>>   
>>  mixing_beta = 0.3
>>   /
>> CELL_PARAMETERS
>> 1 1 0
>> 1 0 1
>> 0 1 1
>> ATOMIC_SPECIES
>>   O1.  O.pbe-mt.UPF
>>   Ni   1.  Ni.pbe-mt_fhi.UPF
>> ATOMIC_POSITIONS crystal
>>   O  0.5 0.5 0.5
>>   Ni 0.0 0.0 0.0
>> K_POINTS automatic
>> 4 4 4 0 0 0
>> EOF
>> pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out
>>
>>
>> # non self-consistent calculation
>> cat > nio_nm.nscf.in << EOF
>>   
>>  calculation='nscf'
>>  prefix='nio',
>>   /
>>   
>>  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
>>  ecutwfc = 30.0, ecutrho = 120.0,
>>  occupations='smearing', smearing='mp', degauss=0.02,
>>  nspin=1,
>>   /
>>   
>>  mixing_beta = 0.3
>>   /
>> CELL_PARAMETERS
>> 1 1 0
>> 1 0 1
>> 0 1 1
>> ATOMIC_SPECIES
>>   O1.  O.pbe-rrkjus.UPF
>>   Ni   1.  Ni.pbe-nd-rrkjus.UPF
>> ATOMIC_POSITIONS crystal
>>   O  0.5 0.5 0.5
>>   Ni 0.0 0.0 0.0
>> K_POINTS automatic
>> 8 8 8 0 0 0
>> EOF
>> pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out
>>
>> cat > nio.dos.in << EOF
>>   
>>  prefix='nio'
>>  fildos='nio.dos'
>>  degauss = 0.007d0,
>>  ngauss = 0
>>  DeltaE=0.1
>>  Emin=-10
>>  Emax=40
>>   /
>> EOF
>> dos.x < nio.dos.in > results_NiO_nm/nio.dos.out
>>
>>
>> cat > nio.pdos.in << EOF
>>   
>>  prefix='nio'
>>  degauss = 0.007d0,
>>  ngauss = 0
>>  DeltaE=0.1
>>  Emin=-10
>>  Emax=40
>>   /
>> EOF
>> projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out
>>
>> mv nio.dos nio.pdos_* results_NiO_nm/
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>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222


results.tar.gz
Description: GNU Zip compressed data
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Re: [Pw_forum] PDOS error

[Paolo Giannozzi]

If this happens in a large memory run, typically it means "out of memory".
If not: I  am not sure projected DOS is implemented for hybrid and
Hartree-Fock calculations

On Wed, May 11, 2016 at 12:17 PM, stefano <
stefano.di-sabat...@polytechnique.edu> wrote:

> Dear all,
>
> I'm trying to plot the projected DOS of a Hartree-Fock calculation. But
> I get the following error:
>
> *** Error in `projwfc.x': malloc(): smallbin double linked list
> corrupted: 0x02fb7590 ***
> Program received signal SIGABRT: Process abort signal.
> Backtrace for this error:
>
> or
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
>
> What does it mean? In the case of the total dos instead I have no problem.
> I tried to change some of the parameters but I always get an error from
> projwfc.x.
>
>
> Here follows the input files:
>
> #!/bin/sh
> 
> #
> # output in results_NiO_nm/
> #
> if [ ! -d results_NiO_nm ]; then
> mkdir  results_NiO_nm
> fi
>
> # self-consistent calculation
> cat > nio_nm.scf.in << EOF
>   
>  prefix='nio',
>   /
>   
>  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
>  ecutwfc = 30.0, ecutrho = 120.0,
>  input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
>  x_gamma_extrapolation = .TRUE.,
>  ecutvcut=0.7,
>  occupations='smearing', smearing='mp', degauss=0.02,
>  nspin=1,
>   /
>   
>  mixing_beta = 0.3
>   /
> CELL_PARAMETERS
> 1 1 0
> 1 0 1
> 0 1 1
> ATOMIC_SPECIES
>   O1.  O.pbe-mt.UPF
>   Ni   1.  Ni.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS crystal
>   O  0.5 0.5 0.5
>   Ni 0.0 0.0 0.0
> K_POINTS automatic
> 4 4 4 0 0 0
> EOF
> pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out
>
>
> # non self-consistent calculation
> cat > nio_nm.nscf.in << EOF
>   
>  calculation='nscf'
>  prefix='nio',
>   /
>   
>  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
>  ecutwfc = 30.0, ecutrho = 120.0,
>  occupations='smearing', smearing='mp', degauss=0.02,
>  nspin=1,
>   /
>   
>  mixing_beta = 0.3
>   /
> CELL_PARAMETERS
> 1 1 0
> 1 0 1
> 0 1 1
> ATOMIC_SPECIES
>   O1.  O.pbe-rrkjus.UPF
>   Ni   1.  Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS crystal
>   O  0.5 0.5 0.5
>   Ni 0.0 0.0 0.0
> K_POINTS automatic
> 8 8 8 0 0 0
> EOF
> pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out
>
> cat > nio.dos.in << EOF
>   
>  prefix='nio'
>  fildos='nio.dos'
>  degauss = 0.007d0,
>  ngauss = 0
>  DeltaE=0.1
>  Emin=-10
>  Emax=40
>   /
> EOF
> dos.x < nio.dos.in > results_NiO_nm/nio.dos.out
>
>
> cat > nio.pdos.in << EOF
>   
>  prefix='nio'
>  degauss = 0.007d0,
>  ngauss = 0
>  DeltaE=0.1
>  Emin=-10
>  Emax=40
>   /
> EOF
> projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out
>
> mv nio.dos nio.pdos_* results_NiO_nm/
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] PDOS error

[stefano]

Dear all,

I'm trying to plot the projected DOS of a Hartree-Fock calculation. But 
I get the following error:

*** Error in `projwfc.x': malloc(): smallbin double linked list 
corrupted: 0x02fb7590 ***
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:

or

Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.

What does it mean? In the case of the total dos instead I have no problem.
I tried to change some of the parameters but I always get an error from 
projwfc.x.


Here follows the input files:

#!/bin/sh

#
# output in results_NiO_nm/
#
if [ ! -d results_NiO_nm ]; then
mkdir  results_NiO_nm
fi

# self-consistent calculation
cat > nio_nm.scf.in << EOF
  
 prefix='nio',
  /
  
 ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
 ecutwfc = 30.0, ecutrho = 120.0,
 input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
 x_gamma_extrapolation = .TRUE.,
 ecutvcut=0.7,
 occupations='smearing', smearing='mp', degauss=0.02,
 nspin=1,
  /
  
 mixing_beta = 0.3
  /
CELL_PARAMETERS
1 1 0
1 0 1
0 1 1
ATOMIC_SPECIES
  O1.  O.pbe-mt.UPF
  Ni   1.  Ni.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
  O  0.5 0.5 0.5
  Ni 0.0 0.0 0.0
K_POINTS automatic
4 4 4 0 0 0
EOF
pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out


# non self-consistent calculation
cat > nio_nm.nscf.in << EOF
  
 calculation='nscf'
 prefix='nio',
  /
  
 ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
 ecutwfc = 30.0, ecutrho = 120.0,
 occupations='smearing', smearing='mp', degauss=0.02,
 nspin=1,
  /
  
 mixing_beta = 0.3
  /
CELL_PARAMETERS
1 1 0
1 0 1
0 1 1
ATOMIC_SPECIES
  O1.  O.pbe-rrkjus.UPF
  Ni   1.  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
  O  0.5 0.5 0.5
  Ni 0.0 0.0 0.0
K_POINTS automatic
8 8 8 0 0 0
EOF
pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out

cat > nio.dos.in << EOF
  
 prefix='nio'
 fildos='nio.dos'
 degauss = 0.007d0,
 ngauss = 0
 DeltaE=0.1
 Emin=-10
 Emax=40
  /
EOF
dos.x < nio.dos.in > results_NiO_nm/nio.dos.out


cat > nio.pdos.in << EOF
  
 prefix='nio'
 degauss = 0.007d0,
 ngauss = 0
 DeltaE=0.1
 Emin=-10
 Emax=40
  /
EOF
projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out

mv nio.dos nio.pdos_* results_NiO_nm/
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Re: [Pw_forum] Pw_forum Digest, Vol 106, Issue 11

[Антон]

Доброго времени суток!
Я нахожусь в отпуске с 3 по 11 мая. К сожалению не могу Вам ответить оперативно.
При первой возможности я Вам отвечу.


С Уважением, 
Антон Кулиш
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Re: [Pw_forum] Hartree-Fock in quantum espresso

[dario rocca]

Dear Stefano,
The HF calculation is just a normal self-consistent HF calculation like in
"quantum chemical" codes. HF is done "in the same way as a hybrid
functional" because HF is a hybrid functional with 100% of exchange and 0%
of other exchange-correlation contributions. In general HF will converge
more slowly then PBE0 or B3LYP.
I would pay attention to the fact that:
-No HF pseudopotentials are available on the QE library. So you will need
to test the effect of the pseudopotentials
-Since there is a q-->0 limit to be evaluated I would test carefully
convergence with respect to k-points (solids) or cell size (molecules). In
general convergence is good but not necessarily the same as in the PBE/LDA
case
Best,
Dario


On Wed, May 11, 2016 at 12:24 AM, stefano <
stefano.di-sabat...@polytechnique.edu> wrote:

> Dear all,
>
> I am interested in the possibility of doing Hartree-Fock calculation
> with quantum espresso.
> I saw that HF calculations are performed basically in the same way as a
> hybrid functional calculation. I wonder if the HF calculation, as
> implemented in QE, are equivalent to a "standard" HF calculation (i.e.
> using Green's functions or solving self-consistently the Hartree-Fock
> eigenvalue equations), and if not what are the difference between the
> two methods.
>
> Thanks in advance
>
> Stefano
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Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

[Giovanni Cantele]

I’m not sure about my answer, because this is a new feature and I only had the 
time to have a quick look. However, when specifying Wickoff positions, as 
pointed out in PW/Doc/INPUT_PW.txt,
what follows should be kept in mind:

When atomic positions are of type crystal_sg coordinates can be given
  in the following four forms (Wyckoff positions):
  C  1a
  C  8g   x
  C  24m  x y
  C  48n  x y z
  The first form must be used when the Wyckoff letter 
determines uniquely
  all three coordinates, forms 2,3,4 when the Wyckoff 
letter
  and 1,2,3 coordinates respectively are needed
  The forms:
  C 8g  x  x  x
  C 24m x  x  y
  are not allowed, but
  C x x x
  C x x y
  C x y z
  are correct.


That means that you are not expected to specify more coordinates than the 
minimal number needed to reconstruct an atomic position according to the space 
group.

From your input, if I’m not wrong, you are studying ZnO with wurtzite 
structure, space group 186 (P63mc), for which 2b sites have 
(1/3,2/3,z)(2/3,1/3,z+1/2) coordinates
(from http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=186 
). Indeed, 
if you look at Modules/wypos.f90 :
CASE (186) !P6(3)mc
IF (TRIM(wp)=='2a') THEN
   tau(1)=0.0_DP
   tau(2)=0.0_DP
   tau(3)=inp(1)
ELSEIF (TRIM(wp)=='2b') THEN
   tau(1)=1.0_DP/3.0_DP
   tau(2)=2.0_DP/3.0_DP
   tau(3)=inp(1)
ELSEIF (TRIM(wp)=='6c') THEN
   tau(1)=inp(1)
   tau(2)=-inp(1)
   tau(3)=inp(2)
ENDIF

So for the 2b site x and y coordinates are fully determined from the space 
group, whereas z coordinate must be provided.

So my guess is that for 2b sites of space group #186, pw.x expects to read only 
tau(3), that cannot be unambiguously determined from the only knowledge
of the space group.

Try to replace
Zn2b0.   0.6667   0.0
O 2b0.   0.6667   0.3825
with
Zn2b0.0
O 2b0.3825

If it does not work, someone more expert could help you in solving your problem!

Giovanni

> On 11 May 2016, at 04:51, Dae Kwang Jun  wrote:
> 
> Dear all,
> 
> I need help in understanding what I am doing wrong. I am using the version 
> 5.4.0 to make scf calculations for ZnO. I do not get errors when I use the 
> default ATOMIC_POSITIONS option. I also do not get errors when  use the 
> crystal option. However, I get this error when I try to use the crystal_sg 
> option for ATOMIC_POSITIONS:
> 
> 
>  Error in routine read_cards (1):
>  unexpected number of columns in ATOMIC_POSITIONS
> 
> 
> This is my input file:
> 
> 
> 
> calculation = 'scf',
> title = 'ZnO',
> restart_mode ='from_scratch',
> /
> 
> ibrav= 4,
> a = 3.24986,
> b = 3.24986,
> c = 5.20662,
> cosab = 120,
> cosac = 90,
> cosbc = 90,
> nat = 2,
> ntyp = 2,
> ecutwfc = 30.0,
> space_group = 186
> occupations = 'fixed',
> /
> 
> diagonalization = 'david'
> /
> ATOMIC_SPECIES
> Zn  65.38   Zn.pz-van_ak.UPF
> O   15.99   O.pz-van_ak.UPF
> ATOMIC_POSITIONS {crystal_sg}
> Zn2b0.   0.6667   0.0
> O 2b0.   0.6667   0.3825
> K_POINTS {automatic}
> 4 4 4 0 0 0
> 
> 
> Sincerely,
> 
> Dae Kwang Jun
> 
> 
> 
> 
> 
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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[Pw_forum] Regarding "elph.gamma.1" in Electron phonon calculations using PWSCF-5.3.0

[Kondaiah Samudrala]

Dear Ayria,

Thank you for the response..

"elph.#iq.#irr.xml contains the contribution to the electron phonon
coefficients at the q vector #iq of the representation #irr. These files
are written by elphel and contain the quantities g_qΜ (k, i, j)

Yes.. I am agree with you. But these are placed in elph_dir folder
(which are called now as elph.inp_lambda.1 to no of q points).
 On the other side, we will get elph.gamma.1, elph.gamma.2 and up to
elph.gamma.10 after the plotband.x calculations
(since el_ph_nsigma = 10 for my calculation. So, elph.gamma.XX should
relate to different smear values?? If so, How to we plot it??)

Here I am worrying and want to know about the description of these.

Also, I too searching about the expert explanation on EL-PH
calculations using PWSCF. Precisely,

1)  what is the el_ph_sigma ?? is it different from degauss of
electronic calculations??

2)  how to we choose degauss in lambda.x calculations?? (manual
specified different from phonon calculations)

3)  how to calculate phonon line widths from our calculations ??

These are basic things repeatedly asking in the forum and not having
specific documentation.

Hope some expert will discuss about these..

with best regards
S. Appalakondaiah
Research scholar
SAINT, SKKU
South korea
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Re: [Pw_forum] B3LYP+D

[Anna Maria Ferrari]

Hybrid B3LYP with Grimme dispersion
anna


Mail
priva di virus. www.avast.com

<#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

2016-05-10 18:44 GMT+02:00 Giuseppe Mattioli :

>
> Dear Anna
> What is B3LYP+D?
> Best
> Giuseppe
>
> Anna Maria Ferrari  ha scritto:
>
> > dear all
> > i need to calculate TiO2 with B3lYP+D
> > where it is possible to find and example of input for this or any system?
> >
> > thanks in advance
> > anna
> >
> > <
> https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=webmail
> >
> > Mail
> > priva di virus. www.avast.com
> > <
> https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=webmail
> >
> > <#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>
>
> --
> 
> - Article premier - Les hommes naissent et demeurent
> libres et égaux en droits. Les distinctions sociales
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> 
>
> Giuseppe Mattioli
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> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
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> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
> ResearcherID: F-6308-2012
>
>
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