[Pw_forum] Cannot obtained all expected eigenvalues

[efi dwi indari]

Dear all,

Now  I am calculating the electronic structure of Formamidinium Lead
Iodide. In scf calculation, I already have changed the value of 'verbosity'
to 'high' in order to print out all eigenvalues. From the interactive
plotband.x bin command, I apply the value of the shown Emin and Emax onto
the pdos input file below:


 outdir='/home/efidwiindari/Downloads/espresso-5.2.0/tempdir/FAPI/',
 prefix='FAPIas',
 ngauss=0,
 Emin=-18.0
 Emax=3.0
 deltaE=0.1
 filpdos='FAPIas.pdos'
/

>From the calculation, I expected to get pdos of 6p from Pb and 5p of I.
Yet, unfortunately I only reach up to Pb 3d and I 2p. Does any one know how
to fix it?

Any help would be really appreciated.

Thank you for your time. Looking forward to hearing from you.

Best Regards,

Efi
Research Assistant at Bandung Institute of Technology, Indonesia
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Re: [Pw_forum] Spin-Polarized NEB

[Mostafa Youssef]

Dear Giuseppe,


The ethylene rotation example you mentioned is very interesting.  I wonder if 
there is a reference you recommend that carefully analyzed this case with DFT 
or other quantum chemical approaches.


Best Regards,
Mostafa
MIT



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Re: [Pw_forum] Charge analysis in QE

[Yang, Chi-Ta]

Dear Giuseppe,

Thanks for your replay. I tried bader charge analysis, but have a concern about 
it. 
I used cartesian coordinates in my pw.x input file. I noticed that the 
coordinate systems in the output files of pp.x (fileout and.cube ) are 
different.  

"fileout" shows crystal coordinates   

".cube" shows a new set of cartesian coordinates based on fileout, which is 
different from my original cartesian coordinates. 

 Is it normal to have a new set of cartesian coordinates? In this case, will it 
affect bader charge? 

Thanks a lot,
Chi-Ta Yang
University of Iowa


From: pw_forum-boun...@pwscf.org  on behalf of 
Giuseppe Mattioli 
Sent: Monday, February 8, 2016 9:50 AM
To: pw_forum@pwscf.org
Subject: Re: [Pw_forum] Charge analysis in QE

Dear Chi-Ta Yang

> For the charge analysis in QE, is it fine to use the charge values from the 
> .out files?

No, it is a fast on-the-fly calculation. You can post-process your results a) 
with projwfc.x to obtain Lowdin charges or b) with pp.x to export the
total charge density as a .cube file and then with an external tool you find 
here (http://theory.cm.utexas.edu/henkelman/code/bader) to calculate the
Bader charges from the cube files. Better results are obtained by using denser 
FFT grids than default ones and by using NC or PAW PPs in the case of
the Bader tool.

HTH
Giuseppe

On Monday, February 08, 2016 03:26:32 PM Yang, Chi-Ta wrote:
> Dear All,
>
>
> For the charge analysis in QE, is it fine to use the charge values from the 
> .out files? (below)
>
> If yes, do you recommend to use high K point for a better quality of these 
> values or other recommendations? What kind of charge is this (ex:
> bader...) ?
>
>
>
> Magnetic moment per site:
>  atom:1charge:2.1845magn:0.1742constr:0.
>  atom:2charge:2.1716magn:0.1740constr:0.
>  atom:3charge:2.1820magn:0.1742constr:0.
>  atom:4charge:2.1826magn:0.1743constr:0.
>  atom:5charge:2.1711magn:0.1739constr:0.
>  atom:6charge:2.1841magn:0.1741constr:0.
>  atom:7charge:7.3535magn:1.9625constr:0.
>  atom:8charge:7.3507magn:2.0039constr:0.
>
> Thanks a lot,
> Chi-Ta Yang
> University of Iowa


- 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
   E-mail: 
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012

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[Pw_forum] metal-semiconductor interface

[Sridhar Sadasivam]

Hello,

This is not exactly a question on QE but a general question on computing
electrostatic potential near a metal-semiconductor interface using DFT. I
would really appreciate thoughts from the QE community.

There exists a lot of DFT papers that plot the electrostatic potential near
a metal-semiconductor interface and use it to obtain the Schottky barrier
height. Here's one such example where the authors work with a RhSi (metal)
- Si interface:
http://scitation.aip.org/content/aip/journal/jap/112/9/10.1063/1.4761994 You
will notice from Figure 3 in that paper that the average electrostatic
potential (average over each sinusoidal oscillation) becomes constant in
the semiconductor within a small length (~ 5 Angstrom) away from the
interface. I have seen this in many other papers and in my own
calculations.

However, for an undoped semiconductor (no screening), the potential is not
expected to become constant for at least a few tens of nm away from the
interface (example:
http://www.nextnano.de/nextnano3/tutorial/1Dtutorial_Schottky_barrier.htm
 ).

I'm trying to understand why DFT predicts a very small screening length
even for undoped semiconductors. I am wondering if this is a DFT limitation
and thought someone might have some idea on this? I would really appreciate
any thoughts.

Thank you!
Sridhar
Purdue University
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Re: [Pw_forum] Charge analysis in QE

[Giuseppe Mattioli]

Dear Chi-Ta Yang

> For the charge analysis in QE, is it fine to use the charge values from the 
> .out files?

No, it is a fast on-the-fly calculation. You can post-process your results a) 
with projwfc.x to obtain Lowdin charges or b) with pp.x to export the 
total charge density as a .cube file and then with an external tool you find 
here (http://theory.cm.utexas.edu/henkelman/code/bader) to calculate the 
Bader charges from the cube files. Better results are obtained by using denser 
FFT grids than default ones and by using NC or PAW PPs in the case of 
the Bader tool.

HTH
Giuseppe

On Monday, February 08, 2016 03:26:32 PM Yang, Chi-Ta wrote:
> Dear All,
> 
> 
> For the charge analysis in QE, is it fine to use the charge values from the 
> .out files? (below)
> 
> If yes, do you recommend to use high K point for a better quality of these 
> values or other recommendations? What kind of charge is this (ex:
> bader...) ?
> 
> 
> 
> Magnetic moment per site:
>  atom:1charge:2.1845magn:0.1742constr:0.
>  atom:2charge:2.1716magn:0.1740constr:0.
>  atom:3charge:2.1820magn:0.1742constr:0.
>  atom:4charge:2.1826magn:0.1743constr:0.
>  atom:5charge:2.1711magn:0.1739constr:0.
>  atom:6charge:2.1841magn:0.1741constr:0.
>  atom:7charge:7.3535magn:1.9625constr:0.
>  atom:8charge:7.3507magn:2.0039constr:0.
> 
> Thanks a lot,
> Chi-Ta Yang
> University of Iowa


- 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
   E-mail: 
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012

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[Pw_forum] Charge analysis in QE

[Yang, Chi-Ta]

Dear All,


For the charge analysis in QE, is it fine to use the charge values from the 
.out files? (below)

If yes, do you recommend to use high K point for a better quality of these 
values or other recommendations? What kind of charge is this (ex: bader...) ?



Magnetic moment per site:
 atom:1charge:2.1845magn:0.1742constr:0.
 atom:2charge:2.1716magn:0.1740constr:0.
 atom:3charge:2.1820magn:0.1742constr:0.
 atom:4charge:2.1826magn:0.1743constr:0.
 atom:5charge:2.1711magn:0.1739constr:0.
 atom:6charge:2.1841magn:0.1741constr:0.
 atom:7charge:7.3535magn:1.9625constr:0.
 atom:8charge:7.3507magn:2.0039constr:0.

Thanks a lot,
Chi-Ta Yang
University of Iowa

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Re: [Pw_forum] Spin-Polarized NEB

[Giuseppe Mattioli]

Dear Victor
I see two levels at which your question can be answered.
At a technical level, the pw.x code (the "engine" of neb.x) starts from scratch 
the scf cycle of every image. If all your images converge the first scf 
iteration to a non-magnetic state then a) they will propagate the non-magnetic 
state to the following neb steps and b) the transition state might 
really be non-magnetic. You can force a paramagnetic ground state 
(tot_magnetization =/ 0) to have a paramagnetic transition state. However, note 
that 
at a "quantum chemistry" level, if you are right then your system jumps 
somewhere between a 2S+1=1 to a 2S+1=3 state (and then revert to a 2S+1=1 
state in the end? Sounds strange but not unheard of, e.g. the rotation of 
ethylene around the double bond), and this cannot be mapped along a single 
PES. You could calculate the fully diamagnetic and fully paramamagnetic paths 
(i.e., including initial and final configurations, by constraining the 
tot_magnetization value) and then see if the paramagnetic curve goes below the 
diamagnetic curve around the transition state. Be aware of the fact 
that if your transition state is intrinsically a multireference state (e.g., a 
diradical like twisted ethylene, which cannot be described by a single 
determinant), then DFT-based numbers could be poor numbers...
HTH
Giuseppe

On Monday, February 08, 2016 06:26:29 AM Vic Bermudez wrote:
> Hello,
> 
>   I'm doing a NEB calculation for a reaction where I suspect that the
> transition state might be paramagnetic. In the "engine_input" section I set
> 'nspin=2', and I set a non-zero starting magnetization for one of the atom
> types. In the first SCF cycle of the first NEB iteration the absolute
> magnetization is initially non-zero and converges to a zero absolute
> magnetization. The total magnetization remains zero at all times. This
> applies to all 15 of the NEB images.
>   However, in successive NEB iterations the SCF starts right from the
> beginning with zero absolute and total magnetizations and remains at zero
> for both quantities right up to SCF convergence.
>   Here's my question. Given all this, am I really doing a spin-polarized
> calculation, or is my calculation actually spin-restricted. If the latter,
> what should I be doing to get a spin-unrestricted NEB run ?
> 
> Thank you in advance for your help.
> 
> This is the relevant part of the input. Here I'm restarting a calculation
> that was spin-restricted and appeared to be getting somewhat close to NEB
> convergence
> 
> BEGIN
> BEGIN_PATH_INPUT
> 
> restart_mode='restart',
> string_method='neb',
> ds=1.D0,
> opt_scheme='broyden',
> nstep_path=4000,
> num_of_images=15,
> k_max=0.6D0,
> k_min=0.1D0,
> first_last_opt=.TRUE.,
> use_freezing=.TRUE.,
> CI_scheme='auto'
> /
> END_PATH_INPUT
> 
> BEGIN_ENGINE_INPUT
> 
> title='NEB Run',
> ! restart_mode='from_scratch',
> pseudo_dir='/lustre/cmf/scratch/b/bermudez/QE_PP/',
> ! outdir='/lustre/cmf/scratch/b/bermudez/NEB-SO2_2/',
> etot_conv_thr=1.0D-4,
> forc_conv_thr=1.0D-3,
> verbosity='default'
> /
> 
> 
> ibrav=8,
> a=14.5898, b=14.7815, c=35.00,
> nat=138,
> ntyp=4,
> ecutwfc=40.0,
> ecutrho=400.0,
> nspin=2,
> starting_magnetization(1)=0.0,
> starting_magnetization(2)=0.0,
> starting_magnetization(3)=0.0,
> starting_magnetization(4)=0.,
> london=.true.,
> occupations='smearing',
> smearing='gaussian',
> degauss=0.002,
> nosym=.TRUE.
> /
> 
> 
> electron_maxstep=200,
> conv_thr=3.0D-9,
> mixing_beta=0.7D0,
> mixing_ndim=8,
> mixing_mode='local-TF'
> /
> 
> ATOMIC_SPECIES
> Zr 91.22   Zr.pbe-spn-kjpaw_psl.0.2.3.UPF
> O  15.9994  O.pbe-n-kjpaw_psl.0.1.UPF
> H   1.0079  H.pbe-kjpaw_psl.0.1.UPF
> S  32.06S.pbe-n-kjpaw_psl.0.1.UPF
> 
> 
> Victor M. Bermudez
> E-mail: bermu...@alum.mit.edu
> 
> 
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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
   E-mail: 
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012

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Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

[Lorenzo Paulatto]

On 8 Feb 2016 11:41 a.m., "Mahmoud Payami Shabestari" 
wrote:
>
> Ciao Paolo,
> Thank you very much for your reply.
> As it is mentioned in the UG-5.3.0, "Also, compilers that do not support
intrinsic calls flush, get_environment_variable,get_command_argument,
command_argument_count are no longer supported since v.5.2.1.", the old
compiler complains about "internal error" which most probably is due to the
above-mentioned calls present in "exx_X.f90" routines in the CP package.

This is very unlikely, there are no calls to those intrinsic functions in
EXX, and even if there were, they wouldn't cause an internal compiler
error. Upgrade your compiler or ask your system administrator if you
cannot.

For others there is no problem.
> Thank you again,
> mahmoud
>
>>
>>
>> Hi Mahmoud, it depends upon the kind of problem. If it is an "internal
compiler error", there is little that can be done. What does the old
compiler complain about exactly? Paolo
>> Dear QE users and developers,
>>
>> Kindly, I encountered with some problems in compiling the CP package
using Intel ifort-11.1.080. The problem is referred to some line in
exx_psi.f90.
>> However, using a newer version of Intel Compiler such as Compxe-2013,
the compilation proceeds without any problem.
>> Is there any simple solution other than moving to new versions of
compilers?
>> Any suggestions is highly appreciated.
>>
>> Mahmoud Payami
>> Theoretical and Computational Physics Group
>> AEOI, Tehran, Iran
>>
>>
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>
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Re: [Pw_forum] Enquiry about the Pseudopotential

[Giuseppe Mattioli]

Dear Kieran
You can use and mix different kinds of pseudopotential. But you should know why 
they are different, and this I'm afraid that you cannot learn by asking 
to the mailing list... However, non collinear calculations are not the best 
kind of calculation to start with for a newbie.
HTH
Giuseppe

On Monday, February 08, 2016 09:19:07 AM song kenan wrote:
> Dear All,
> 
> I am a new user of Quantum Espresso code. I have carbon, hydrogen and bismuth 
> atoms in my system and want to do the non-collinear calculation. Can I
> use C.pbe-mt_fhi.UPF, H.pbe-kjpaw.UPF and Bi_MT_PBE.UPF as the 
> pseudopotentials for these three atoms when calculating the band structure? I 
> check
> the pseudopotential files and found the the following information.
> 
> For C.pbe-mt_fhi.UPF
> 
> Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
> Origin: Abinit web site
> Date: 08-Sep-2012 (PG)
> Pseudopotential type: SL
> Element:  C
> Functional: PBE
> 
> Suggested minimum cutoff for wavefunctions:   0. Ry
> Suggested minimum cutoff for charge density:   0. Ry
> The Pseudo was generated with a Scalar-Relativistic Calculation
> L component and cutoff radius for Local Potential:  2   0.
> 
> 
> For H.pbe-kjpaw.UPF
> 
> Generated using "atomic" code by A. Dal Corso (espresso distribution)
> Author: "Lorenzo Paulatto" /paula...@sissa.it/
> Generation date: 15Apr2008
> Pseudopotential type: PAW
> Element:  H
> Functional:  SLA  PW   PBX  PBC
> 
> Suggested minimum cutoff for wavefunctions:  46. Ry
> Suggested minimum cutoff for charge density: 201. Ry
> The Pseudo was generated with a Non-Relativistic Calculation
> L component and cutoff radius for Local Potential:  1   0.7500
> 
> For Bi_MT_PBE.UPF
> 
> Generated using "atomic" code by A. Dal Corso (espresso distribution)
> Author: anonymous
> Generation date:  5Mar2010
> Pseudopotential type: NC
> Element: Bi
> Functional: PBE
> 
> Suggested minimum cutoff for wavefunctions:  27. Ry
> Suggested minimum cutoff for charge density: 108. Ry
> The Pseudo was generated with a Fully-Relativistic Calculation
> L component and cutoff radius for Local Potential:  0   2.2000
> Pseudopotential contains additional information for spin-orbit 
> calculations.
> 
> 
> The Bi pseudopotential is fully relativistic and the C one is scalar 
> relativistic; while H one is non relativistic. If I want to do the
> non-collinear calculation of band structure for my system, would anyone 
> please give some suggestions on what pseudopotentials I should use for
> these atoms? Thank you very much in advance.
> 
> Kind regards,
> 
> Kieran Song


- 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
   E-mail: 
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012

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[Pw_forum] Spin-Polarized NEB

[Vic Bermudez]

Hello,

I'm doing a NEB calculation for a reaction where I suspect that the
transition state might be paramagnetic. In the "engine_input" section I set
'nspin=2', and I set a non-zero starting magnetization for one of the atom
types. In the first SCF cycle of the first NEB iteration the absolute
magnetization is initially non-zero and converges to a zero absolute
magnetization. The total magnetization remains zero at all times. This
applies to all 15 of the NEB images.
However, in successive NEB iterations the SCF starts right from the
beginning with zero absolute and total magnetizations and remains at zero
for both quantities right up to SCF convergence.
Here's my question. Given all this, am I really doing a spin-polarized
calculation, or is my calculation actually spin-restricted. If the latter,
what should I be doing to get a spin-unrestricted NEB run ?

Thank you in advance for your help.

This is the relevant part of the input. Here I'm restarting a calculation
that was spin-restricted and appeared to be getting somewhat close to NEB
convergence

BEGIN
BEGIN_PATH_INPUT

restart_mode='restart',
string_method='neb',
ds=1.D0,
opt_scheme='broyden',
nstep_path=4000,
num_of_images=15,
k_max=0.6D0,
k_min=0.1D0,
first_last_opt=.TRUE.,
use_freezing=.TRUE.,
CI_scheme='auto'
/
END_PATH_INPUT

BEGIN_ENGINE_INPUT

title='NEB Run',
! restart_mode='from_scratch',
pseudo_dir='/lustre/cmf/scratch/b/bermudez/QE_PP/',
! outdir='/lustre/cmf/scratch/b/bermudez/NEB-SO2_2/',
etot_conv_thr=1.0D-4,
forc_conv_thr=1.0D-3,
verbosity='default'
/


ibrav=8,
a=14.5898, b=14.7815, c=35.00,
nat=138,
ntyp=4,
ecutwfc=40.0,
ecutrho=400.0,
nspin=2,
starting_magnetization(1)=0.0,
starting_magnetization(2)=0.0,
starting_magnetization(3)=0.0,
starting_magnetization(4)=0.,
london=.true.,
occupations='smearing',
smearing='gaussian',
degauss=0.002,
nosym=.TRUE.
/


electron_maxstep=200,
conv_thr=3.0D-9,
mixing_beta=0.7D0,
mixing_ndim=8,
mixing_mode='local-TF'
/

ATOMIC_SPECIES
Zr 91.22   Zr.pbe-spn-kjpaw_psl.0.2.3.UPF
O  15.9994  O.pbe-n-kjpaw_psl.0.1.UPF
H   1.0079  H.pbe-kjpaw_psl.0.1.UPF
S  32.06S.pbe-n-kjpaw_psl.0.1.UPF


Victor M. Bermudez
E-mail: bermu...@alum.mit.edu


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[Pw_forum] dos problem

[hamed asadi]

hi.dear all 
how can i determine the dx , dy , dz , from dos output like this ? 
# 
E (eV) ldosup(E) ldosdw(E) 
pdosup(E) 
pdosdw(E) 
pdosup(E) 
pdosdw(E) 
pdosup(E) 
pdosdw(E) 
pdosup(E) 
pdosdw(E) 
pdosup(E) 
pdosdw(E) 

-89.305 0.974E-09 0.000E+00 0.974E-09 0.000E+00 0.196E-13 0.000E+00 0.196E-13 
0.000E+00 0.403E-14 0.000E+00 0.403E-14 0.000E+00 
-89.205 0.176E-06 0.000E+00 0.176E-06 0.000E+00 0.355E-11 0.000E+00 0.355E-11 
0.000E+00 0.729E-12 0.000E+00 0.729E-12 0.000E+00 
-89.105 0.351E-05 0.000E+00 0.351E-05 0.000E+00 0.708E-10 0.000E+00 0.708E-10 
0.000E+00 0.145E-10 0.000E+00 0.145E-10 0.000E+00 
-89.005 0.772E-05 0.000E+00 0.772E-05 0.000E+00 0.156E-09 0.000E+00 0.156E-09 
0.000E+00 0.319E-10 0.000E+00 0.319E-10 0.000E+00 
-88.905 0.187E-05 0.000E+00 0.187E-05 0.000E+00 0.377E-10 0.000E+00 0.377E-10 
0.000E+00 0.774E-11 0.000E+00 0.774E-11 0.000E+00 
-88.805 0.500E-07 0.000E+00 0.500E-07 0.000E+00 0.101E-11 0.000E+00 0.101E-11 
0.000E+00 0.207E-12 0.000E+00 0.207E-12 0.000E+00 
-88.705 0.147E-09 0.000E+00 0.147E-09 0.000E+00 0.297E-14 0.000E+00 0.297E-14 
0.000E+00 0.609E-15 0.000E+00 0.609E-15 0.000E+00 
-88.605 0.478E-13 0.000E+00 0.478E-13 0.000E+00 0.964E-18 0.000E+00 0.964E-18 
0.000E+00 0.198E-18 0.000E+00 0.198E-18 0.000E+00 
-88.505 0.171E-17 0.000E+00 0.171E-17 0.000E+00 0.345E-22 0.000E+00 0.345E-22 
0.000E+00 0.709E-23 0.000E+00 0.709E-23 0.000E+00 
-88.405 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
-88.305 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
-88.205 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
-88.105 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
-88.005 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
-87.905 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
-87.805 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
-87.705 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 
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Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

[Mahmoud Payami Shabestari]

Ciao Paolo,
Thank you very much for your reply.
As it is mentioned in the UG-5.3.0, "Also, compilers that do not support 
intrinsic 
callsflush,get_environment_variable,get_command_argument,command_argument_countare
 
no longer supported since v.5.2.1.", the old compiler complains about 
"internal error" which most probably is due to the above-mentioned calls 
present in "exx_X.f90" routines in the CP package. For others there is no 
problem.
Thank you again,
mahmoud
Hi Mahmoud, it depends upon the kind of problem. If it is an "internal 
compiler error", there is little that can be done. What does the old 
compiler complain about exactly? Paolo
Dear QE users and developers,

Kindly, I encountered with some problems in compiling the CP package using 
Intel ifort-11.1.080. The problem is referred to some line in exx_psi.f90.
However, using a newer version of Intel Compiler such as Compxe-2013, the 
compilation proceeds without any problem.
Is there any simple solution other than moving to new versions of compilers?
Any suggestions is highly appreciated.

Mahmoud Payami
Theoretical and Computational Physics Group
AEOI, Tehran, Iran
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Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

[Paolo Giannozzi]

Hi Mahmoud, it depends upon the kind of problem. If it is an "internal
compiler error", there is little that can be done. What does the old
compiler complain about exactly? Paolo
Dear QE users and developers,

Kindly, I encountered with some problems in compiling the CP package using
Intel ifort-11.1.080. The problem is referred to some line in exx_psi.f90.
However, using a newer version of Intel Compiler such as Compxe-2013, the
compilation proceeds without any problem.
Is there any simple solution other than moving to new versions of
compilers?
Any suggestions is highly appreciated.

Mahmoud Payami
Theoretical and Computational Physics Group
AEOI, Tehran, Iran


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[Pw_forum] Enquiry about the Pseudopotential

[song kenan]

Dear All,

I am a new user of Quantum Espresso code. I have carbon, hydrogen and bismuth 
atoms in my system and want to do the non-collinear calculation. Can I use 
C.pbe-mt_fhi.UPF, H.pbe-kjpaw.UPF and Bi_MT_PBE.UPF as the pseudopotentials for 
these three atoms when calculating the band structure? I check the 
pseudopotential files and found the the following information.

For C.pbe-mt_fhi.UPF

Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Origin: Abinit web site
Date: 08-Sep-2012 (PG)
Pseudopotential type: SL
Element:  C
Functional: PBE

Suggested minimum cutoff for wavefunctions:   0. Ry
Suggested minimum cutoff for charge density:   0. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential:  2   0.


For H.pbe-kjpaw.UPF

Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: "Lorenzo Paulatto" /paula...@sissa.it/
Generation date: 15Apr2008
Pseudopotential type: PAW
Element:  H
Functional:  SLA  PW   PBX  PBC

Suggested minimum cutoff for wavefunctions:  46. Ry
Suggested minimum cutoff for charge density: 201. Ry
The Pseudo was generated with a Non-Relativistic Calculation
L component and cutoff radius for Local Potential:  1   0.7500

For Bi_MT_PBE.UPF

Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous
Generation date:  5Mar2010
Pseudopotential type: NC
Element: Bi
Functional: PBE

Suggested minimum cutoff for wavefunctions:  27. Ry
Suggested minimum cutoff for charge density: 108. Ry
The Pseudo was generated with a Fully-Relativistic Calculation
L component and cutoff radius for Local Potential:  0   2.2000
Pseudopotential contains additional information for spin-orbit calculations.


The Bi pseudopotential is fully relativistic and the C one is scalar 
relativistic; while H one is non relativistic. If I want to do the 
non-collinear calculation of band structure for my system, would anyone please 
give some suggestions on what pseudopotentials I should use for these atoms? 
Thank you very much in advance.

Kind regards,

Kieran Song
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